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

User:   thorkong@node025.cluster
Date:   Mon Oct 17 09:49:18 2022
Arch:   x86_64
Pid:    91798
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: -2506488.095795

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): 54614, 54705
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=2x2, blocksize=64
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 45*45*175 grid
  Fine grid: 90*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 90*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: 241.87 MiB
  Calculator: 743.46 MiB
    Density: 42.61 MiB
      Arrays: 17.67 MiB
      Localized functions: 18.14 MiB
      Mixer: 6.80 MiB
    Hamiltonian: 12.00 MiB
      Arrays: 11.56 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.44 MiB
    Wavefunctions: 688.85 MiB
      Arrays psit_nG: 322.21 MiB
      Eigensolver: 349.13 MiB
      Projections: 1.55 MiB
      Projectors: 2.09 MiB
      PW-descriptor: 13.88 MiB

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

Number of atoms: 60
Number of atomic orbitals: 888
Number of bands in calculation: 386
Number of valence electrons: 636
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                              
                                              
                                              
                                              
                                   Cl         
                                              
                       Cl                     
            Cl          Cu    Cu     Cu       
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu        Cu    Cu     Cu       
                   CCu    Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu    Cu          Cl            
                     Cl                       
                                              
         Cl                                   
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.884162   -0.011729   10.033678    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.175487    2.207390    9.968025    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268779    0.005327   10.035957    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.563079    2.250160   10.040939    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.905835    3.013667   12.132731    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587256    0.751197   12.155983    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.501600    3.021336   12.124235    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203724    0.772150   12.120007    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509809    1.511263   14.273560    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817749    3.779201   14.272965    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895657    1.507106   14.282845    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204745    3.779097   14.275593    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898323   -0.006205   16.439255    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202828    2.263486   16.411249    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271173   -0.001683   16.415015    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580207    2.267720   16.418056    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898773    3.019517   18.534881    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574509    0.759578   18.535562    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.517461    3.017381   18.557838    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218777    0.769327   18.565915    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.482458    1.472743   20.721328    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.840691    3.826186   20.718062    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.872766    1.512688   20.651496    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.179191    3.794081   20.647081    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.533098    4.559222    9.954112    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867968    4.534051   10.029210    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.213127    5.276205   12.126541    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.799507    5.268601   12.115394    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121886    6.047639   14.244202    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516666    6.046671   14.278211    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511110    4.531825   16.410270    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888634    4.532926   16.406558    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204789    5.283723   18.534523    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814487    5.265823   18.565627    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131354    6.045561   20.650058    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.501317    6.065983   20.648502    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515639   -0.030915   10.037620    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.838300    2.241957   10.038361    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121401    3.021170   12.150082    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815400    0.755845   12.149679    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132578    1.510559   14.278234    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440817    3.775125   14.268637    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504098   -0.004613   16.403245    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816730    2.264183   16.407976    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113114    3.026556   18.553628    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806143    0.763216   18.553497    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.148557    1.500971   20.654047    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.453486    3.785452   20.645604    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143342    4.522704   10.030314    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444142    5.279553   12.148158    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750397    6.043904   14.266863    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125450    4.536072   16.403731    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432612    5.289470   18.528114    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.748665    6.030225   20.646267    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.147134    2.664301   22.667231    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.853098    3.366848    8.014863    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.101076    4.907838   23.055936    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.915929    1.127744    7.628448    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.857645    5.743262    7.623330    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.077612    0.292715   23.096412    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 09:54:23 -4482.208419
iter:   2 09:55:24 -4462.624751  +0.58  -0.87
iter:   3 09:56:07 -4366.346374  +0.00  -1.00
iter:   4 09:56:52 -4325.100488  -1.28  -1.21
iter:   5 09:57:57 -4407.571288  -0.75  -1.40
iter:   6 09:58:53 -4315.759045  -1.27  -1.16
iter:   7 09:59:40 -4312.413416  -2.27  -1.56
iter:   8 10:00:25 -4312.218834  -2.43  -1.61
iter:   9 10:01:22 -4317.110693  -1.71  -1.70
iter:  10 10:02:16 -4315.496513  -2.62  -1.76
iter:  11 10:03:02 -4312.339108  -1.66  -1.83
iter:  12 10:03:48 -4309.801415  -2.50  -1.92
iter:  13 10:04:33 -4310.007382  -3.19  -2.23
iter:  14 10:05:21 -4309.451671  -3.10  -2.16
iter:  15 10:06:05 -4309.314181  -3.41  -2.37
iter:  16 10:06:49 -4309.339587c -3.55  -2.62
iter:  17 10:07:33 -4309.262908c -3.51  -2.59
iter:  18 10:08:28 -4309.262662c -4.48  -2.96
iter:  19 10:09:19 -4309.260562c -4.24  -2.99
iter:  20 10:10:03 -4309.255581c -4.83  -3.15
iter:  21 10:10:48 -4309.254298c -5.11  -3.31
iter:  22 10:11:32 -4309.252722c -5.42  -3.38
iter:  23 10:12:17 -4309.252257c -5.22  -3.50
iter:  24 10:13:02 -4309.252200c -6.08  -3.73
iter:  25 10:13:47 -4309.252127c -5.91  -3.75
iter:  26 10:14:31 -4309.252149c -6.57  -3.82
iter:  27 10:15:16 -4309.252087c -6.31  -3.90
iter:  28 10:16:00 -4309.252041c -6.58  -4.24c
iter:  29 10:16:48 -4309.252052c -6.74  -4.33c
iter:  30 10:18:15 -4309.252045c -7.53c -4.49c

Converged after 30 iterations.

Dipole moment: (-17.217384, -10.523391, -0.027230) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +407.470169
Potential:     -453.325723
External:        +0.000000
XC:            -4262.422700
Entropy (-ST):   -0.551693
Local:           -0.697944
--------------------------
Free energy:   -4309.527891
Extrapolated:  -4309.252045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.47408    1.19061
  0   317     -0.41007    0.87360
  0   318     -0.35243    0.60704
  0   319     -0.26396    0.30496

  1   316     -0.97888    1.99131
  1   317     -0.85623    1.97067
  1   318     -0.73247    1.90239
  1   319     -0.40966    0.87156


Fermi level: -0.43549

No gap

Forces in eV/Ang:
  0 Cu    0.00321    0.00807   -0.22746
  1 Cu    0.08463    0.14761   -0.15008
  2 Cu    0.11566    0.07556   -0.62058
  3 Cu   -0.00489   -0.11239   -0.62595
  4 Cu   -0.08235   -0.04375   -0.09996
  5 Cu    0.01040   -0.00666   -0.00552
  6 Cu    0.03468   -0.01796   -0.01751
  7 Cu    0.00860   -0.03277   -0.06170
  8 Cu    0.00623    0.01162    0.00885
  9 Cu   -0.00441   -0.01298    0.00370
 10 Cu   -0.00209   -0.00167    0.00990
 11 Cu    0.00523   -0.00705   -0.05848
 12 Cu   -0.01325    0.00772   -0.03989
 13 Cu    0.00528    0.01215   -0.00049
 14 Cu    0.01862    0.01081   -0.04928
 15 Cu    0.00544   -0.01352   -0.04923
 16 Cu   -0.05437   -0.03374    0.11142
 17 Cu    0.01750   -0.01202    0.00155
 18 Cu   -0.03538    0.02282    0.02436
 19 Cu   -0.03860   -0.01527    0.06473
 20 Cu    0.06882    0.15161    0.15782
 21 Cu   -0.08751   -0.14675    0.15801
 22 Cu   -0.02650   -0.12373    0.54361
 23 Cu    0.09577   -0.07316    0.20978
 24 Cu   -0.06804   -0.13911   -0.13574
 25 Cu    0.08172   -0.04963   -0.19801
 26 Cu   -0.01015    0.08669   -0.08886
 27 Cu    0.03386    0.01376   -0.06211
 28 Cu    0.01331   -0.00795    0.04141
 29 Cu    0.00325   -0.00658    0.02081
 30 Cu   -0.00727   -0.01568   -0.00769
 31 Cu    0.01028   -0.01512    0.00718
 32 Cu    0.01336    0.06605    0.11259
 33 Cu   -0.00961    0.03876    0.06077
 34 Cu    0.00103   -0.00494    0.21442
 35 Cu    0.10425    0.09369    0.73385
 36 Cu   -0.10355   -0.07491   -0.70415
 37 Cu   -0.09305    0.06767   -0.20185
 38 Cu    0.04899    0.03546   -0.11539
 39 Cu   -0.01876   -0.06784   -0.11609
 40 Cu   -0.01024    0.01053   -0.01109
 41 Cu   -0.00850    0.01142    0.04896
 42 Cu   -0.00415    0.00707   -0.01477
 43 Cu   -0.00682    0.00383    0.05962
 44 Cu    0.08468    0.03862    0.09700
 45 Cu    0.01468   -0.08880    0.09227
 46 Cu   -0.06981    0.04251    0.22932
 47 Cu    0.00949    0.11693    0.63062
 48 Cu    0.02382    0.12462   -0.56127
 49 Cu   -0.01562    0.00952    0.00204
 50 Cu   -0.02169   -0.01089    0.05726
 51 Cu   -0.00152   -0.00268   -0.01166
 52 Cu   -0.00811   -0.00040    0.00821
 53 Cu   -0.11742   -0.07526    0.62763
 54 Cl   -0.01374   -0.01274   -0.49467
 55 Cl    0.01038    0.02188    0.48828
 56 Cl   -0.01735   -0.00935   -1.64670
 57 Cl    0.00718    0.00333    1.64999
 58 Cl    0.00551   -0.03457    1.64154
 59 Cl    0.00437    0.03069   -1.66918

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884483   -0.010922   10.010932    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.183950    2.222151    9.953017    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.280345    0.012883    9.973899    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.562590    2.238921    9.978344    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.897600    3.009292   12.122735    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588296    0.750531   12.155431    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.505068    3.019540   12.122484    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204584    0.768873   12.113837    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510432    1.512425   14.274445    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817308    3.777903   14.273335    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895448    1.506939   14.283835    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205268    3.778392   14.269745    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896998   -0.005433   16.435266    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203356    2.264701   16.411200    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273035   -0.000602   16.410087    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580751    2.266368   16.413133    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893336    3.016143   18.546023    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576259    0.758376   18.535717    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.513923    3.019663   18.560274    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.214917    0.767800   18.572388    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.489340    1.487904   20.737110    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.831940    3.811511   20.733863    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.870116    1.500315   20.705857    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188768    3.786765   20.668059    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.526294    4.545311    9.940538    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.876140    4.529088   10.009409    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212112    5.284874   12.117655    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.802893    5.269977   12.109183    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123217    6.046844   14.248343    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516991    6.046013   14.280292    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510383    4.530257   16.409501    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889662    4.531414   16.407276    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.206125    5.290328   18.545782    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813526    5.269699   18.571704    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131457    6.045067   20.671500    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511742    6.075352   20.721887    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.505284   -0.038406    9.967205    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.828995    2.248724   10.018176    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126300    3.024716   12.138543    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.813524    0.749061   12.138070    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131554    1.511612   14.277125    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439967    3.776267   14.273533    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503683   -0.003906   16.401768    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816048    2.264566   16.413938    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.121582    3.030418   18.563328    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807611    0.754336   18.562724    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.141576    1.505222   20.676979    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.454435    3.797145   20.708666    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.145724    4.535166    9.974187    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442580    5.280505   12.148362    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748228    6.042815   14.272589    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125298    4.535804   16.402565    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431801    5.289430   18.528935    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.736923    6.022699   20.709030    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.145760    2.663027   22.617764    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.854136    3.369036    8.063691    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.099340    4.906904   22.891266    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.916647    1.128077    7.793447    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.858196    5.739805    7.787484    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.078049    0.295784   22.929494    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 10:19:49 -4346.178386  -1.25
iter:   2 10:20:36 -4325.939802  -0.82  -1.28
iter:   3 10:21:23 -4311.102594  -1.70  -1.66
iter:   4 10:22:18 -4310.919768  -3.60  -2.31
iter:   5 10:23:22 -4310.760432  -2.70  -2.34
iter:   6 10:24:31 -4310.728226c -3.06  -2.53
iter:   7 10:25:16 -4310.545275c -3.61  -2.62
iter:   8 10:26:02 -4310.521098c -3.76  -2.83
iter:   9 10:27:05 -4310.517527c -4.37  -3.05
iter:  10 10:28:06 -4310.515661c -4.88  -3.16
iter:  11 10:29:20 -4310.515559c -4.27  -3.22
iter:  12 10:30:12 -4310.514958c -5.45  -3.47
iter:  13 10:31:12 -4310.512992c -5.06  -3.55
iter:  14 10:32:07 -4310.512893c -5.94  -3.65
iter:  15 10:32:52 -4310.513363c -5.04  -3.70
iter:  16 10:33:36 -4310.513019c -6.54  -3.97
iter:  17 10:34:20 -4310.512554c -5.76  -4.08c
iter:  18 10:35:04 -4310.512579c -7.22  -4.28c
iter:  19 10:35:48 -4310.512560c -6.89  -4.34c
iter:  20 10:36:44 -4310.512563c -6.26  -4.47c
iter:  21 10:37:28 -4310.512548c -6.99  -4.50c
iter:  22 10:38:12 -4310.512546c -7.35  -4.71c
iter:  23 10:39:05 -4310.512543c -8.48c -4.96c

Converged after 23 iterations.

Dipole moment: (-18.104034, -10.786345, -0.023525) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +414.197738
Potential:     -458.819967
External:        +0.000000
XC:            -4264.876136
Entropy (-ST):   -0.531261
Local:           -0.748548
--------------------------
Free energy:   -4310.778173
Extrapolated:  -4310.512543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.14340    1.21482
  0   317     -0.06952    0.84994
  0   318     -0.01147    0.58517
  0   319      0.10091    0.23700

  1   316     -0.65905    1.99258
  1   317     -0.52389    1.97163
  1   318     -0.38591    1.89182
  1   319     -0.07483    0.87601


Fermi level: -0.09976

No gap

Forces in eV/Ang:
  0 Cu   -0.00033    0.00522   -0.01431
  1 Cu   -0.04550   -0.08198    0.17821
  2 Cu   -0.00196   -0.05744   -0.27343
  3 Cu    0.04679    0.04875   -0.28547
  4 Cu   -0.07324   -0.03721   -0.14888
  5 Cu   -0.01391    0.00710   -0.10466
  6 Cu    0.02151   -0.01314   -0.01709
  7 Cu    0.03716   -0.02783   -0.13768
  8 Cu    0.00906    0.00303   -0.01677
  9 Cu    0.00164   -0.01098   -0.02112
 10 Cu    0.00432    0.00208   -0.02328
 11 Cu   -0.00635   -0.00029   -0.07497
 12 Cu   -0.00199    0.00004    0.00037
 13 Cu   -0.00226    0.00868    0.01986
 14 Cu    0.00518    0.00351   -0.00272
 15 Cu    0.00092   -0.00341   -0.00304
 16 Cu   -0.05306   -0.02996    0.20533
 17 Cu    0.01393   -0.02175    0.10996
 18 Cu   -0.02091    0.01458    0.02026
 19 Cu   -0.03280    0.01014    0.12623
 20 Cu   -0.06778   -0.09294   -0.16888
 21 Cu    0.05022    0.08800   -0.17670
 22 Cu    0.02570    0.01450    0.26878
 23 Cu    0.05494   -0.04578    0.00354
 24 Cu    0.06508    0.09231    0.17589
 25 Cu    0.04675   -0.02543    0.00831
 26 Cu   -0.00932    0.08069   -0.14256
 27 Cu    0.03560   -0.00757   -0.12237
 28 Cu    0.00208   -0.00033   -0.00171
 29 Cu   -0.00033   -0.01058   -0.01788
 30 Cu   -0.00995   -0.00473    0.01474
 31 Cu    0.01842   -0.01299    0.05023
 32 Cu    0.01635    0.06780    0.22404
 33 Cu   -0.04137    0.02878    0.14242
 34 Cu   -0.00163    0.00136    0.00861
 35 Cu   -0.00902   -0.05837    0.32014
 36 Cu    0.02250    0.07227   -0.28348
 37 Cu   -0.05649    0.04577   -0.00151
 38 Cu    0.05079    0.03102   -0.20834
 39 Cu   -0.01794   -0.06929   -0.21907
 40 Cu   -0.01924    0.00994   -0.05542
 41 Cu   -0.00250    0.00109   -0.00163
 42 Cu   -0.00080    0.00990    0.02053
 43 Cu    0.00497   -0.00302    0.07373
 44 Cu    0.07230    0.03291    0.15537
 45 Cu    0.00968   -0.07919    0.15272
 46 Cu   -0.03952    0.02520    0.01219
 47 Cu   -0.04536   -0.04884    0.28819
 48 Cu   -0.02891   -0.02693   -0.25914
 49 Cu   -0.01524    0.01993   -0.10816
 50 Cu   -0.00732   -0.00461    0.00407
 51 Cu   -0.00648   -0.00466    0.02034
 52 Cu    0.01581   -0.01041    0.10050
 53 Cu   -0.00037    0.05594    0.27704
 54 Cl   -0.01772   -0.00525    0.13139
 55 Cl    0.01456    0.01665   -0.13284
 56 Cl   -0.01486   -0.00441   -1.11205
 57 Cl    0.00855    0.00062    1.10414
 58 Cl   -0.00453   -0.06568    1.08218
 59 Cl    0.01086    0.06735   -1.16691

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884868   -0.009956    9.983683    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194088    2.239835    9.935037    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.294201    0.021935    9.899554    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.562003    2.225457    9.903356    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.887735    3.004050   12.110760    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589542    0.749734   12.154769    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509222    3.017388   12.120386    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205615    0.764948   12.106446    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511178    1.513817   14.275505    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.816779    3.776348   14.273779    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895199    1.506739   14.285021    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205894    3.777548   14.262740    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895410   -0.004509   16.430486    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203988    2.266157   16.411142    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275265    0.000694   16.404183    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581404    2.264748   16.407235    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886821    3.012102   18.559370    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578356    0.756936   18.535903    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509685    3.022396   18.563192    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.210292    0.765971   18.580142    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.497586    1.506067   20.756017    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.821456    3.793931   20.752793    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.866940    1.485492   20.770981    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.200242    3.778001   20.693191    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.518143    4.528647    9.924277    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.885929    4.523143    9.985687    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.210897    5.295260   12.107011    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806950    5.271626   12.101743    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124810    6.045892   14.253303    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517379    6.045224   14.282786    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509511    4.528378   16.408580    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890894    4.529603   16.408136    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.207725    5.298240   18.559271    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.812374    5.274342   18.578983    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131580    6.044475   20.697188    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.524231    6.086575   20.809801    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.492880   -0.047381    9.882849    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.817847    2.256830    9.993994    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132168    3.028965   12.124720    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811277    0.740933   12.124161    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130327    1.512874   14.275797    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438950    3.777635   14.279399    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503186   -0.003060   16.399999    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815232    2.265025   16.421080    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.131727    3.035044   18.574950    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809369    0.743699   18.573778    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.133214    1.510315   20.704451    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.455572    3.811153   20.784214    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.148577    4.550096    9.906946    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440709    5.281646   12.148606    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745630    6.041510   14.279448    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125115    4.535484   16.401168    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.430830    5.289383   18.529918    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.722857    6.013683   20.784219    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.144115    2.661500   22.558504    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.855379    3.371657    8.122186    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.097262    4.905784   22.693993    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.917507    1.128476    7.991113    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.858857    5.735664    7.984139    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.078572    0.299461   22.729529    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 10:40:26 -4353.628674  -1.07
iter:   2 10:41:23 -4323.705459  -0.81  -1.28
iter:   3 10:42:08 -4311.362006  -1.75  -1.71
iter:   4 10:42:54 -4311.184914  -3.05  -2.25
iter:   5 10:43:39 -4311.000513  -3.52  -2.29
iter:   6 10:44:29 -4310.868913c -2.47  -2.35
iter:   7 10:45:15 -4310.723351c -3.35  -2.60
iter:   8 10:46:00 -4310.700641c -3.91  -2.85
iter:   9 10:46:45 -4310.702832c -3.84  -2.97
iter:  10 10:47:44 -4310.703814c -4.50  -3.16
iter:  11 10:48:38 -4310.696013c -4.42  -3.15
iter:  12 10:49:14 -4310.693830c -4.97  -3.29
iter:  13 10:49:54 -4310.691477c -4.80  -3.45
iter:  14 10:50:33 -4310.691481c -5.72  -3.69
iter:  15 10:51:12 -4310.691252c -5.80  -3.76
iter:  16 10:51:57 -4310.691276c -6.01  -3.98
iter:  17 10:52:42 -4310.691263c -6.56  -4.15c
iter:  18 10:53:28 -4310.691247c -7.14  -4.17c
iter:  19 10:54:26 -4310.691210c -6.69  -4.25c
iter:  20 10:55:10 -4310.691207c -6.76  -4.39c
iter:  21 10:55:54 -4310.691235c -6.61  -4.42c
iter:  22 10:56:39 -4310.691213c -7.64c -4.51c

Converged after 22 iterations.

Dipole moment: (-19.145309, -11.081214, -0.017348) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +436.362393
Potential:     -476.379289
External:        +0.000000
XC:            -4269.626140
Entropy (-ST):   -0.503889
Local:           -0.796233
--------------------------
Free energy:   -4310.943157
Extrapolated:  -4310.691213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.27474    1.23268
  0   317      0.35151    0.85422
  0   318      0.41228    0.57756
  0   319      0.57011    0.15460

  1   316     -0.23784    1.99263
  1   317     -0.08900    1.96776
  1   318      0.06774    1.85435
  1   319      0.35007    0.86126


Fermi level: 0.32214

No gap

Forces in eV/Ang:
  0 Cu   -0.00574    0.00083    0.28301
  1 Cu   -0.24306   -0.42493    0.65022
  2 Cu   -0.28451   -0.49095    0.51063
  3 Cu    0.27025    0.50387    0.48104
  4 Cu   -0.05209   -0.02718   -0.20000
  5 Cu   -0.03124    0.01502   -0.18013
  6 Cu    0.00815   -0.00909   -0.01508
  7 Cu    0.05949   -0.00904   -0.20575
  8 Cu    0.01025   -0.00676   -0.04087
  9 Cu    0.00685   -0.00771   -0.04403
 10 Cu    0.01198    0.00944   -0.05613
 11 Cu   -0.01958    0.00750   -0.08998
 12 Cu    0.00998   -0.00795    0.04752
 13 Cu   -0.00858    0.00432    0.04337
 14 Cu   -0.01104   -0.00372    0.05370
 15 Cu   -0.00501    0.00870    0.05171
 16 Cu   -0.03900   -0.02716    0.28699
 17 Cu    0.00226   -0.01854    0.19178
 18 Cu   -0.00619    0.00694    0.01767
 19 Cu   -0.01726    0.03906    0.18528
 20 Cu   -0.27419   -0.46592   -0.64593
 21 Cu    0.26020    0.44032   -0.65908
 22 Cu    0.19185    0.32759   -0.23622
 23 Cu    0.02395   -0.02726   -0.26099
 24 Cu    0.26449    0.44131    0.62723
 25 Cu    0.02372   -0.00995    0.27620
 26 Cu   -0.00479    0.06297   -0.19679
 27 Cu    0.02655   -0.03270   -0.17991
 28 Cu   -0.01029    0.00736   -0.04889
 29 Cu   -0.00784   -0.01798   -0.05735
 30 Cu   -0.01122    0.00675    0.04055
 31 Cu    0.02645   -0.00946    0.09997
 32 Cu    0.01894    0.05479    0.31451
 33 Cu   -0.06532    0.00520    0.21450
 34 Cu   -0.00596    0.01159   -0.27729
 35 Cu   -0.32124   -0.63081   -0.77487
 36 Cu    0.37024    0.62326    0.77900
 37 Cu   -0.03114    0.03332    0.25769
 38 Cu    0.04052    0.02673   -0.28901
 39 Cu   -0.01758   -0.05686   -0.30380
 40 Cu   -0.02895    0.00804   -0.10306
 41 Cu    0.00442   -0.01245   -0.05602
 42 Cu    0.00551    0.01496    0.06166
 43 Cu    0.01784   -0.01069    0.08977
 44 Cu    0.04710    0.02297    0.21487
 45 Cu    0.00102   -0.05726    0.21290
 46 Cu   -0.02612    0.02056   -0.27185
 47 Cu   -0.27565   -0.51516   -0.49100
 48 Cu   -0.21015   -0.39625    0.32932
 49 Cu   -0.00548    0.01834   -0.18791
 50 Cu    0.01066    0.00244   -0.05431
 51 Cu   -0.01210   -0.00908    0.05755
 52 Cu    0.03254   -0.01418    0.17327
 53 Cu    0.27873    0.48512   -0.50580
 54 Cl   -0.02184    0.00927    1.11513
 55 Cl    0.01947    0.00931   -1.08578
 56 Cl   -0.00535    0.00435    0.46335
 57 Cl    0.00957    0.00371   -0.46426
 58 Cl   -0.11116   -0.28362   -0.57370
 59 Cl    0.11337    0.34789    0.43336

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884681   -0.010424    9.996889    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.189175    2.231265    9.943751    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.287486    0.017548    9.935586    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.562287    2.231982    9.939699    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892516    3.006590   12.116564    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588938    0.750121   12.155090    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.507209    3.018431   12.121403    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205115    0.766851   12.110028    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510816    1.513142   14.274991    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817036    3.777101   14.273564    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895320    1.506836   14.284446    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205590    3.777957   14.266135    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896180   -0.004957   16.432803    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203682    2.265452   16.411171    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274184    0.000066   16.407044    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581087    2.265533   16.410093    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889979    3.014060   18.552901    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577340    0.757634   18.535813    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.511739    3.021071   18.561778    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212533    0.766857   18.576384    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.493590    1.497264   20.746854    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.826537    3.802451   20.743619    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.868479    1.492676   20.739418    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.194681    3.782249   20.681011    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.522093    4.536723    9.932158    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.881185    4.526024    9.997184    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211486    5.290227   12.112170    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804984    5.270827   12.105349    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124038    6.046353   14.250899    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517191    6.045606   14.281577    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509934    4.529289   16.409026    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890297    4.530481   16.407719    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.206950    5.294406   18.552734    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.812932    5.272092   18.575455    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131520    6.044762   20.684739    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.518178    6.081136   20.767193    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.498892   -0.043031    9.923732    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.823250    2.252902   10.005714    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129324    3.026906   12.131419    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812366    0.744872   12.130902    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130922    1.512262   14.276441    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439443    3.776972   14.276556    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503427   -0.003470   16.400857    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815628    2.264803   16.417619    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126810    3.032802   18.569317    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808517    0.748854   18.568421    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.137267    1.507847   20.691136    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.455021    3.804364   20.747599    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.147194    4.542860    9.939535    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441616    5.281093   12.148488    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746889    6.042142   14.276124    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125203    4.535639   16.401845    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431301    5.289406   18.529442    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.729674    6.018052   20.747778    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.144912    2.662240   22.587225    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.854777    3.370387    8.093836    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.098269    4.906326   22.789603    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.917090    1.128283    7.895313    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.858537    5.737671    7.888829    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.078318    0.297679   22.826443    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 10:57:48 -4319.471841  -1.44
iter:   2 10:58:32 -4311.798300  -1.78  -1.75
iter:   3 10:59:22 -4311.261303  -2.99  -2.28
iter:   4 11:00:07 -4311.293461  -2.45  -2.42
iter:   5 11:00:52 -4310.954772  -3.23  -2.43
iter:   6 11:01:56 -4310.899029  -3.35  -2.72
iter:   7 11:02:46 -4310.889984c -3.41  -2.77
iter:   8 11:03:32 -4310.871316c -4.58  -3.15
iter:   9 11:04:18 -4310.858608c -3.82  -3.22
iter:  10 11:05:04 -4310.858539c -4.92  -3.36
iter:  11 11:05:50 -4310.856059c -5.21  -3.49
iter:  12 11:06:36 -4310.855615c -5.10  -3.56
iter:  13 11:07:22 -4310.856032c -5.26  -3.62
iter:  14 11:08:06 -4310.854994c -5.22  -3.71
iter:  15 11:08:52 -4310.854942c -6.07  -3.87
iter:  16 11:09:38 -4310.854736c -5.60  -4.01c
iter:  17 11:10:28 -4310.854678c -7.00  -4.25c
iter:  18 11:11:24 -4310.854671c -6.79  -4.30c
iter:  19 11:12:09 -4310.854709c -6.86  -4.41c
iter:  20 11:13:07 -4310.854699c -7.58c -4.46c

Converged after 20 iterations.

Dipole moment: (-18.643780, -10.941246, -0.022012) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +423.790453
Potential:     -466.511837
External:        +0.000000
XC:            -4267.070119
Entropy (-ST):   -0.517692
Local:           -0.804350
--------------------------
Free energy:   -4311.113545
Extrapolated:  -4310.854699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.07291    1.22596
  0   317      0.14976    0.84693
  0   318      0.20866    0.57909
  0   319      0.34246    0.19320

  1   316     -0.44303    1.99277
  1   317     -0.30076    1.97035
  1   318     -0.15353    1.87689
  1   319      0.14463    0.87205


Fermi level: 0.11890

No gap

Forces in eV/Ang:
  0 Cu   -0.00252    0.00336    0.13048
  1 Cu   -0.14317   -0.25250    0.40828
  2 Cu   -0.11849   -0.22390    0.05363
  3 Cu    0.12855    0.22937    0.03474
  4 Cu   -0.06447   -0.03314   -0.17597
  5 Cu   -0.02423    0.01235   -0.14831
  6 Cu    0.01472   -0.01131   -0.01095
  7 Cu    0.05022   -0.01985   -0.17725
  8 Cu    0.00932   -0.00210   -0.02499
  9 Cu    0.00432   -0.00878   -0.02890
 10 Cu    0.00880    0.00578   -0.03572
 11 Cu   -0.01321    0.00384   -0.08001
 12 Cu    0.00451   -0.00423    0.02292
 13 Cu   -0.00518    0.00634    0.03141
 14 Cu   -0.00300    0.00037    0.02437
 15 Cu   -0.00255    0.00231    0.02369
 16 Cu   -0.04800   -0.02834    0.25336
 17 Cu    0.00942   -0.02236    0.16174
 18 Cu   -0.01294    0.01065    0.01708
 19 Cu   -0.02636    0.02494    0.15965
 20 Cu   -0.16987   -0.27785   -0.40042
 21 Cu    0.15435    0.26399   -0.41167
 22 Cu    0.09177    0.14879    0.04324
 23 Cu    0.03389   -0.03172   -0.12766
 24 Cu    0.16364    0.26503    0.39541
 25 Cu    0.02972   -0.01391    0.14160
 26 Cu   -0.00729    0.07413   -0.17169
 27 Cu    0.03258   -0.02033   -0.15496
 28 Cu   -0.00502    0.00388   -0.02200
 29 Cu   -0.00369   -0.01498   -0.03387
 30 Cu   -0.01062    0.00056    0.02727
 31 Cu    0.02236   -0.01148    0.07366
 32 Cu    0.01771    0.06362    0.27890
 33 Cu   -0.05543    0.01861    0.18453
 34 Cu   -0.00433    0.00608   -0.12917
 35 Cu   -0.13195   -0.26917   -0.11311
 36 Cu    0.15967    0.27603    0.14446
 37 Cu   -0.03813    0.03528    0.12765
 38 Cu    0.04761    0.02887   -0.25559
 39 Cu   -0.01767   -0.06503   -0.26991
 40 Cu   -0.02452    0.00936   -0.07555
 41 Cu    0.00113   -0.00605   -0.02467
 42 Cu    0.00156    0.01242    0.04078
 43 Cu    0.01126   -0.00703    0.08146
 44 Cu    0.06142    0.02890    0.18766
 45 Cu    0.00567   -0.07015    0.18574
 46 Cu   -0.02688    0.01880   -0.12803
 47 Cu   -0.13047   -0.23474   -0.03579
 48 Cu   -0.09870   -0.18042   -0.00175
 49 Cu   -0.01162    0.02114   -0.15604
 50 Cu    0.00211   -0.00110   -0.02055
 51 Cu   -0.00957   -0.00645    0.03854
 52 Cu    0.02625   -0.01363    0.14550
 53 Cu    0.11567    0.22190   -0.05057
 54 Cl   -0.01971    0.00188    0.61029
 55 Cl    0.01687    0.01254   -0.60300
 56 Cl   -0.01211    0.00041   -0.46076
 57 Cl    0.01054   -0.00034    0.44945
 58 Cl   -0.03933   -0.13537    0.39766
 59 Cl    0.04203    0.15666   -0.51880

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884524   -0.009739   10.002700    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.176449    2.208758    9.983555    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.278710   -0.004541    9.917683    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.576451    2.253264    9.919481    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882148    3.001207   12.093070    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586633    0.751243   12.138320    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510187    3.016477   12.119506    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.211053    0.763373   12.087864    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512097    1.513356   14.272542    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817348    3.775622   14.270480    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896222    1.507417   14.280839    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204316    3.778115   14.254951    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896173   -0.005132   16.433826    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203307    2.266627   16.414658    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274565    0.000523   16.407868    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581013    2.265270   16.410843    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882526    3.009598   18.585476    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579066    0.754675   18.553930    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508933    3.023138   18.564623    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.208104    0.769053   18.596700    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.477274    1.472081   20.708225    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.840400    3.826274   20.703742    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.877705    1.504524   20.765173    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.202152    3.775891   20.674834    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.537743    4.560957    9.971078    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.887649    4.522560   10.005370    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.210282    5.301840   12.089581    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809925    5.269086   12.085658    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123990    6.046481   14.250037    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516904    6.043681   14.278597    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508468    4.528748   16.411775    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893190    4.528617   16.416219    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.209442    5.304051   18.588206    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.806373    5.275662   18.598396    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131077    6.045251   20.678572    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.507460    6.054692   20.782817    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.512732   -0.015098    9.912753    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.815411    2.259445   10.012194    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.136525    3.031495   12.098442    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.809672    0.735000   12.096299    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127790    1.513713   14.267580    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439242    3.776736   14.275687    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503441   -0.001811   16.404841    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816623    2.264165   16.429008    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.136927    3.037514   18.594003    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809714    0.737604   18.592710    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.131579    1.511582   20.685670    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.440820    3.782659   20.767881    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.137091    4.527516    9.917732    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439717    5.283820   12.131145    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746290    6.041600   14.276034    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124077    4.534815   16.405698    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433919    5.287869   18.546002    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.738068    6.039929   20.766294    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.142183    2.661959   22.636316    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.857060    3.372629    8.045312    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.096249    4.906012   22.674769    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.918543    1.128373    8.009011    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.854358    5.721226    7.996419    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.083178    0.316350   22.704264    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 11:14:20 -4323.902663  -1.38
iter:   2 11:15:03 -4312.263393  -1.58  -1.67
iter:   3 11:15:47 -4311.396854  -3.18  -2.34
iter:   4 11:16:32 -4311.423226  -3.10  -2.46
iter:   5 11:17:17 -4311.250220c -3.25  -2.46
iter:   6 11:18:02 -4311.105963c -3.56  -2.63
iter:   7 11:18:55 -4311.091237c -4.14  -2.92
iter:   8 11:19:52 -4311.111257c -3.60  -3.03
iter:   9 11:20:36 -4311.090301c -4.32  -3.20
iter:  10 11:21:20 -4311.085943c -4.43  -3.37
iter:  11 11:22:04 -4311.085793c -5.09  -3.45
iter:  12 11:22:41 -4311.084969c -5.49  -3.50
iter:  13 11:23:20 -4311.084149c -5.68  -3.63
iter:  14 11:23:58 -4311.084015c -6.38  -3.76
iter:  15 11:24:36 -4311.084205c -5.95  -3.89
iter:  16 11:25:20 -4311.084062c -6.34  -4.02c
iter:  17 11:26:04 -4311.083966c -6.30  -4.06c
iter:  18 11:26:48 -4311.083864c -6.03  -4.08c
iter:  19 11:27:32 -4311.083890c -6.56  -4.29c
iter:  20 11:28:16 -4311.083856c -7.19  -4.45c
iter:  21 11:29:00 -4311.083841c -7.02  -4.48c
iter:  22 11:29:46 -4311.083845c -7.54c -4.50c

Converged after 22 iterations.

Dipole moment: (-19.443775, -11.382757, -0.005548) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +430.469202
Potential:     -471.889697
External:        +0.000000
XC:            -4268.672246
Entropy (-ST):   -0.504715
Local:           -0.738746
--------------------------
Free energy:   -4311.336202
Extrapolated:  -4311.083845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.18415    1.19754
  0   317      0.24867    0.87817
  0   318      0.30890    0.60002
  0   319      0.46626    0.16320

  1   316     -0.33967    1.99291
  1   317     -0.19728    1.97087
  1   318     -0.02871    1.85228
  1   319      0.25151    0.86421


Fermi level: 0.22418

No gap

Forces in eV/Ang:
  0 Cu   -0.00613    0.01279    0.13168
  1 Cu    0.07255    0.11868   -0.01414
  2 Cu   -0.13273   -0.24694    0.31680
  3 Cu    0.14115    0.25329    0.29868
  4 Cu   -0.02546    0.00232   -0.03054
  5 Cu   -0.01674    0.00842   -0.08094
  6 Cu   -0.00134    0.00192    0.02972
  7 Cu    0.02431   -0.04007    0.01928
  8 Cu    0.01067   -0.01687   -0.03822
  9 Cu    0.01616   -0.00477   -0.03879
 10 Cu    0.00343    0.00391   -0.05923
 11 Cu   -0.02267    0.01133   -0.06666
 12 Cu   -0.00018   -0.00277    0.05202
 13 Cu   -0.01706    0.00264    0.03974
 14 Cu   -0.00346   -0.00289    0.06164
 15 Cu   -0.00088    0.00219    0.05815
 16 Cu   -0.01332   -0.02289    0.11290
 17 Cu    0.01083   -0.00009    0.07414
 18 Cu    0.00161   -0.00174   -0.02710
 19 Cu   -0.05030    0.00974   -0.01064
 20 Cu    0.04381    0.10080    0.00770
 21 Cu   -0.07047   -0.11414    0.00854
 22 Cu    0.07954    0.15231   -0.13462
 23 Cu    0.07641   -0.07048   -0.07853
 24 Cu   -0.04542   -0.09863    0.00140
 25 Cu    0.05928   -0.02253    0.09332
 26 Cu   -0.01157    0.01825   -0.03090
 27 Cu    0.04887   -0.00587    0.01311
 28 Cu    0.00007    0.00164   -0.04921
 29 Cu   -0.00806   -0.00839   -0.05787
 30 Cu   -0.01197    0.01573    0.04037
 31 Cu    0.01907   -0.00713    0.09995
 32 Cu    0.00482    0.01559    0.11249
 33 Cu   -0.02918    0.03810   -0.01328
 34 Cu    0.01228   -0.01257   -0.13437
 35 Cu   -0.18866   -0.34701   -0.50310
 36 Cu    0.18776    0.28840    0.43138
 37 Cu   -0.07625    0.06905    0.07581
 38 Cu    0.01380    0.01751   -0.10818
 39 Cu   -0.00143   -0.01544   -0.10035
 40 Cu   -0.02020    0.00539   -0.10048
 41 Cu   -0.00091   -0.00429   -0.05830
 42 Cu    0.00700    0.00705    0.06146
 43 Cu    0.02150   -0.01382    0.06906
 44 Cu    0.02351   -0.00617    0.03937
 45 Cu    0.01331   -0.01639    0.04255
 46 Cu   -0.06801    0.03035   -0.09592
 47 Cu   -0.14378   -0.26276   -0.31233
 48 Cu   -0.07815   -0.17390    0.18189
 49 Cu   -0.01195    0.00069   -0.06918
 50 Cu    0.00180    0.00167   -0.05844
 51 Cu   -0.00451   -0.00549    0.06219
 52 Cu    0.01617   -0.00887    0.07882
 53 Cu    0.13132    0.24559   -0.31993
 54 Cl   -0.01562    0.00367   -0.00536
 55 Cl    0.01337    0.00536    0.00617
 56 Cl   -0.00486    0.00560    0.25723
 57 Cl    0.00868    0.00029   -0.24970
 58 Cl   -0.07302   -0.19830   -0.23714
 59 Cl    0.08739    0.28221    0.21317

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.883932   -0.008524   10.016850    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.179928    2.214071    9.990816    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.264580   -0.031082    9.946081    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.591683    2.280437    9.945864    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878413    3.000650   12.086485    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584648    0.752243   12.127984    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510427    3.016383   12.121882    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.214287    0.759360   12.085712    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513249    1.511832   14.268637    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818865    3.774995   14.266434    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896711    1.507885   14.274846    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202034    3.779191   14.247268    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896236   -0.005457   16.438870    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201692    2.267011   16.418846    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274219    0.000289   16.413782    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580887    2.265496   16.416434    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880254    3.006924   18.601018    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580248    0.754175   18.563945    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508755    3.023240   18.562620    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.203039    0.770427   18.599245    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.477619    1.475276   20.700572    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.837340    3.821609   20.695923    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.886670    1.521024   20.754873    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.209763    3.768881   20.665428    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.537124    4.557696    9.979459    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.893636    4.520205   10.016397    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209089    5.305148   12.083071    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.814990    5.268151   12.083434    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123907    6.046698   14.245264    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516116    6.042610   14.272778    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507173    4.530133   16.415920    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895368    4.527721   16.426649    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.210263    5.306872   18.604257    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.802595    5.279482   18.601233    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.132074    6.044262   20.664196    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.488076    6.018348   20.736801    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.532628    0.016226    9.953125    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.807728    2.266398   10.021369    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.138824    3.033706   12.083265    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.809144    0.732159   12.081510    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125466    1.514404   14.257058    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439175    3.776242   14.270062    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504088   -0.000912   16.411133    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818758    2.262796   16.436936    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.140426    3.037634   18.601615    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.811032    0.734543   18.600556    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.124894    1.514724   20.674742    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.425319    3.754539   20.740273    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.128098    4.508431    9.933079    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438391    5.284344   12.121695    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746467    6.041710   14.270495    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123471    4.534189   16.412012    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435900    5.286793   18.556094    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.752012    6.066309   20.737694    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.140362    2.662307   22.648219    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.858617    3.373400    8.033627    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.095538    4.906505   22.685607    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.919545    1.128396    7.998603    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.847062    5.700738    7.986009    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.091818    0.344717   22.709935    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 11:31:18 -4311.924600  -2.00
iter:   2 11:32:14 -4311.487555  -3.23  -2.29
iter:   3 11:33:07 -4311.256227  -2.61  -2.42
iter:   4 11:33:54 -4311.258767c -3.58  -2.78
iter:   5 11:34:40 -4311.212672c -4.41  -2.81
iter:   6 11:35:29 -4311.209979c -3.28  -2.92
iter:   7 11:36:13 -4311.189192c -4.43  -3.33
iter:   8 11:37:34 -4311.181762c -4.11  -3.33
iter:   9 11:38:17 -4311.181976c -5.15  -3.47
iter:  10 11:39:01 -4311.181187c -5.09  -3.63
iter:  11 11:39:44 -4311.181482c -5.71  -3.70
iter:  12 11:40:27 -4311.180625c -5.89  -3.66
iter:  13 11:41:11 -4311.180677c -5.95  -3.90
iter:  14 11:41:55 -4311.180525c -6.59  -3.97
iter:  15 11:42:38 -4311.180470c -6.08  -4.06c
iter:  16 11:43:22 -4311.180397c -6.39  -4.20c
iter:  17 11:44:06 -4311.180388c -7.09  -4.55c
iter:  18 11:44:50 -4311.180387c -7.95c -4.62c

Converged after 18 iterations.

Dipole moment: (-19.808407, -11.501833, -0.002583) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +428.074888
Potential:     -470.038213
External:        +0.000000
XC:            -4268.222822
Entropy (-ST):   -0.506679
Local:           -0.740900
--------------------------
Free energy:   -4311.433727
Extrapolated:  -4311.180387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.11567    1.17534
  0   317      0.16975    0.90702
  0   318      0.22994    0.62506
  0   319      0.39093    0.16661

  1   316     -0.41385    1.99299
  1   317     -0.27505    1.97219
  1   318     -0.10066    1.85074
  1   319      0.17732    0.86968


Fermi level: 0.15110

No gap

Forces in eV/Ang:
  0 Cu    0.00236    0.01903    0.01751
  1 Cu    0.07849    0.13347   -0.10603
  2 Cu    0.04642    0.02763    0.03684
  3 Cu    0.00014   -0.03468    0.03305
  4 Cu    0.02003    0.00464    0.06216
  5 Cu   -0.00502    0.00328   -0.01840
  6 Cu   -0.00795    0.00711    0.05016
  7 Cu   -0.01685   -0.00326    0.08116
  8 Cu    0.00803   -0.01152   -0.00672
  9 Cu    0.01176   -0.00527   -0.00597
 10 Cu   -0.00578   -0.00147   -0.02905
 11 Cu   -0.01580    0.00776   -0.02045
 12 Cu   -0.00536    0.00159    0.01007
 13 Cu   -0.01303    0.00340    0.00412
 14 Cu    0.00120   -0.00167    0.02752
 15 Cu    0.00176   -0.00044    0.02199
 16 Cu    0.01354   -0.00622   -0.00786
 17 Cu    0.00743    0.01685    0.01257
 18 Cu    0.00667   -0.00787   -0.05196
 19 Cu   -0.01985    0.00289   -0.04950
 20 Cu    0.05725    0.12284    0.09946
 21 Cu   -0.07675   -0.13896    0.10579
 22 Cu   -0.01826   -0.04611   -0.00063
 23 Cu   -0.01033   -0.04655    0.02598
 24 Cu   -0.05653   -0.11707   -0.08986
 25 Cu   -0.00425    0.02143   -0.01206
 26 Cu    0.00861   -0.02532    0.06471
 27 Cu    0.01548    0.00041    0.05493
 28 Cu    0.00526   -0.00325   -0.00784
 29 Cu   -0.00556    0.00190   -0.02911
 30 Cu   -0.00898    0.01080    0.00635
 31 Cu    0.00714   -0.00360    0.05997
 32 Cu   -0.02836   -0.03378   -0.05755
 33 Cu    0.01948    0.00111   -0.08753
 34 Cu    0.00862   -0.02428   -0.02258
 35 Cu    0.01731    0.03588   -0.05073
 36 Cu   -0.02674   -0.04739    0.02945
 37 Cu    0.00603    0.03680   -0.02621
 38 Cu   -0.01344   -0.00292    0.01720
 39 Cu    0.02604    0.03215    0.05855
 40 Cu   -0.00723    0.00143   -0.06018
 41 Cu   -0.00314    0.00009   -0.02347
 42 Cu    0.00546   -0.00181    0.02934
 43 Cu    0.01531   -0.00963    0.02194
 44 Cu   -0.02072   -0.00737   -0.06219
 45 Cu   -0.00738    0.02450   -0.05726
 46 Cu    0.00116   -0.02502    0.01383
 47 Cu    0.00554    0.03482   -0.03523
 48 Cu    0.02276    0.04746    0.01376
 49 Cu   -0.00698   -0.01343   -0.01065
 50 Cu   -0.00331   -0.00039   -0.02631
 51 Cu    0.00390   -0.00147    0.02900
 52 Cu    0.00394   -0.00455    0.01394
 53 Cu   -0.04607   -0.03031   -0.03702
 54 Cl   -0.01704    0.00183   -0.16234
 55 Cl    0.01495    0.00605    0.16724
 56 Cl   -0.00893    0.00336   -0.12499
 57 Cl    0.00951   -0.00235    0.12883
 58 Cl   -0.02459   -0.08753    0.17369
 59 Cl    0.02891    0.13359   -0.19805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884040   -0.006408   10.021400    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.187476    2.226742    9.984230    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.265927   -0.034753    9.953469    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.595454    2.283469    9.952359    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878941    3.000632   12.089731    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583655    0.752813   12.123224    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509914    3.016918   12.127047    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213644    0.758041   12.091751    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514325    1.510451   14.267102    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820304    3.774267   14.264902    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896299    1.507865   14.270690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200002    3.780150   14.243107    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895720   -0.005371   16.440834    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200108    2.267494   16.420252    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274307    0.000119   16.417575    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581033    2.265470   16.419628    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880633    3.005517   18.605276    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581308    0.755518   18.568157    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509166    3.022644   18.557416    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199857    0.771087   18.596227    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.482291    1.486360   20.706526    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.830105    3.808611   20.702382    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.887153    1.520337   20.754844    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.210751    3.762606   20.665944    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.532430    4.547110    9.974606    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.894828    4.521572   10.017665    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209611    5.304107   12.086640    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817776    5.267919   12.087077    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124406    6.046428   14.243578    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515415    6.042468   14.268696    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505965    4.531394   16.417484    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896655    4.527078   16.434942    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.207846    5.304787   18.603994    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.803351    5.280567   18.594756    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133070    6.041756   20.659081    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.485484    6.013352   20.724662    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.534595    0.019256    9.962435    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.806291    2.271726   10.020812    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.138440    3.034151   12.079951    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811377    0.734069   12.082160    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124127    1.514770   14.248701    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438840    3.776152   14.266711    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504737   -0.000810   16.415393    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820697    2.261570   16.441301    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.139775    3.037260   18.598632    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810657    0.735572   18.598066    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.123327    1.513172   20.673853    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.422046    3.751318   20.733342    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.127989    4.508546    9.935561    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437337    5.283320   12.117825    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746127    6.041652   14.266941    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123663    4.533875   16.416238    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436809    5.286056   18.560366    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.750638    6.069677   20.730292    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.138195    2.662523   22.637351    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.860502    3.374283    8.045039    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.094405    4.906896   22.667359    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.920747    1.128181    8.017239    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.843049    5.687362    8.008599    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.096554    0.364173   22.683192    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 11:45:58 -4311.394488  -2.89
iter:   2 11:46:41 -4311.236507  -3.50  -2.65
iter:   3 11:47:25 -4311.247155c -4.21  -2.99
iter:   4 11:48:09 -4311.213900c -4.63  -2.94
iter:   5 11:48:53 -4311.209700c -4.03  -3.18
iter:   6 11:49:36 -4311.206776c -4.85  -3.53
iter:   7 11:50:20 -4311.208183c -4.86  -3.65
iter:   8 11:51:04 -4311.206903c -5.69  -3.88
iter:   9 11:51:53 -4311.206513c -5.71  -3.99
iter:  10 11:52:37 -4311.206527c -6.37  -4.09c
iter:  11 11:53:20 -4311.206514c -6.31  -4.11c
iter:  12 11:54:04 -4311.206456c -6.48  -4.16c
iter:  13 11:54:47 -4311.206408c -6.43  -4.41c
iter:  14 11:55:30 -4311.206418c -7.08  -4.60c
iter:  15 11:56:14 -4311.206417c -7.78c -4.69c

Converged after 15 iterations.

Dipole moment: (-19.916914, -11.299898, -0.000556) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +430.488978
Potential:     -471.929009
External:        +0.000000
XC:            -4268.808656
Entropy (-ST):   -0.505160
Local:           -0.705151
--------------------------
Free energy:   -4311.458997
Extrapolated:  -4311.206417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.15035    1.16957
  0   317      0.19995    0.92341
  0   318      0.26030    0.63857
  0   319      0.43043    0.15766

  1   316     -0.37850    1.99286
  1   317     -0.23942    1.97160
  1   318     -0.06342    1.84549
  1   319      0.21162    0.86573


Fermi level: 0.18460

No gap

Forces in eV/Ang:
  0 Cu    0.01133    0.01361    0.02369
  1 Cu    0.01570    0.02150    0.00069
  2 Cu    0.03692    0.02627    0.04756
  3 Cu    0.00641   -0.02967    0.04391
  4 Cu    0.02628    0.00128    0.03711
  5 Cu    0.00502   -0.00212    0.00920
  6 Cu   -0.00261    0.00186    0.02697
  7 Cu   -0.01210    0.02596    0.03562
  8 Cu    0.00241   -0.00288    0.02010
  9 Cu    0.00309   -0.00365    0.01821
 10 Cu   -0.01107   -0.00351    0.00192
 11 Cu   -0.00686    0.00226    0.01860
 12 Cu   -0.00818    0.00582   -0.01638
 13 Cu   -0.00440    0.00240   -0.01813
 14 Cu    0.00511    0.00233   -0.00281
 15 Cu    0.00198   -0.00401   -0.00603
 16 Cu    0.01306   -0.00737   -0.02714
 17 Cu   -0.00540    0.01058   -0.01353
 18 Cu    0.00157   -0.00324   -0.02809
 19 Cu    0.01211    0.00803   -0.01437
 20 Cu    0.00426    0.00828    0.00044
 21 Cu   -0.01341   -0.02673    0.00011
 22 Cu    0.00943   -0.02085   -0.05317
 23 Cu   -0.03689   -0.00827    0.00492
 24 Cu   -0.00224   -0.00660    0.00517
 25 Cu   -0.01868    0.02711    0.00776
 26 Cu    0.01420   -0.02527    0.04138
 27 Cu   -0.01397   -0.00635    0.02078
 28 Cu    0.00746   -0.00709    0.01860
 29 Cu   -0.00314    0.00678   -0.00177
 30 Cu   -0.00358    0.00157   -0.01992
 31 Cu   -0.00494   -0.00112    0.01631
 32 Cu   -0.01505   -0.03111   -0.06336
 33 Cu    0.01581   -0.02778   -0.04281
 34 Cu   -0.00447   -0.01879   -0.02832
 35 Cu    0.02589    0.02408   -0.04989
 36 Cu   -0.02984   -0.02763    0.03765
 37 Cu    0.03396    0.00032   -0.00394
 38 Cu   -0.01381    0.00107    0.03287
 39 Cu    0.01082    0.02767    0.05810
 40 Cu    0.00456   -0.00163   -0.01467
 41 Cu   -0.00289    0.00343    0.00648
 42 Cu    0.00273   -0.00692    0.00402
 43 Cu    0.00615   -0.00386   -0.01699
 44 Cu   -0.02643   -0.00287   -0.03885
 45 Cu   -0.01549    0.02419   -0.03714
 46 Cu    0.01818   -0.03124   -0.00530
 47 Cu   -0.00243    0.03041   -0.04421
 48 Cu   -0.00229    0.02457    0.05600
 49 Cu    0.00577   -0.00894    0.01476
 50 Cu   -0.00641   -0.00399    0.00531
 51 Cu    0.00979    0.00076   -0.00225
 52 Cu   -0.00486   -0.00014   -0.01296
 53 Cu   -0.03687   -0.02890   -0.04601
 54 Cl   -0.01984    0.00262    0.01764
 55 Cl    0.01742    0.00585   -0.01203
 56 Cl   -0.00753    0.00199   -0.03185
 57 Cl    0.00854   -0.00128    0.03352
 58 Cl   -0.00975   -0.06226    0.05055
 59 Cl    0.00523    0.10171   -0.06650

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.885606   -0.003791   10.027078    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.192088    2.233769    9.983015    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.270527   -0.033975    9.964233    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.598494    2.282072    9.962208    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882510    3.000762   12.095412    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583906    0.752765   12.122315    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509407    3.017335   12.132531    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.211985    0.760990   12.098343    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515066    1.509528   14.269162    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821274    3.773496   14.266692    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894672    1.507405   14.269285    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198275    3.780829   14.243902    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894435   -0.004560   16.439496    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198906    2.268000   16.418443    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275016    0.000372   16.418744    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581342    2.264924   16.420144    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882412    3.003891   18.603887    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580960    0.757361   18.568288    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509503    3.022015   18.551788    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.200242    0.772507   18.593533    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.484223    1.490919   20.707682    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.825942    3.800803   20.703632    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.889203    1.518330   20.746740    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.206386    3.759095   20.666092    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530750    4.542924    9.974605    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.892956    4.525623   10.019931    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211669    5.300497   12.093018    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817016    5.266893   12.090877    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125584    6.045378   14.245326    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514711    6.043293   14.266809    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505012    4.532090   16.415472    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896511    4.526666   16.440444    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.205062    5.300014   18.596222    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.805523    5.277279   18.587077    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.132816    6.038318   20.652575    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.487016    6.012805   20.710995    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.532369    0.018403    9.973206    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810103    2.273842   10.020770    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.136559    3.034576   12.082449    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.813535    0.738308   12.089403    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124193    1.514701   14.243402    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438335    3.776563   14.266206    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505357   -0.001678   16.417677    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.822288    2.260567   16.440806    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.136129    3.036761   18.592861    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808469    0.739045   18.592699    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.124970    1.508542   20.672053    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.419695    3.752699   20.723241    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.127040    4.510717    9.945150    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437727    5.281803   12.118009    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745150    6.041090   14.266216    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125039    4.533842   16.417640    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436555    5.285734   18.560586    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.746024    6.068430   20.719727    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.134654    2.662979   22.637655    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.863602    3.375416    8.045702    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.092964    4.907326   22.658045    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.922369    1.127937    8.026921    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.839994    5.673287    8.021841    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.099285    0.386085   22.666094    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 11:57:22 -4311.340032  -3.04
iter:   2 11:58:05 -4311.232270  -3.65  -2.70
iter:   3 11:58:49 -4311.230647c -4.62  -3.14
iter:   4 11:59:39 -4311.222612c -5.19  -3.17
iter:   5 12:00:59 -4311.220374c -4.32  -3.29
iter:   6 12:01:45 -4311.219170c -5.49  -3.74
iter:   7 12:02:29 -4311.219003c -5.81  -3.85
iter:   8 12:03:16 -4311.219028c -6.66  -3.95
iter:   9 12:04:27 -4311.218969c -6.23  -4.03c
iter:  10 12:05:13 -4311.218947c -6.93  -4.34c
iter:  11 12:05:58 -4311.218931c -7.01  -4.40c
iter:  12 12:06:43 -4311.218924c -7.21  -4.46c
iter:  13 12:07:29 -4311.218916c -7.30  -4.61c
iter:  14 12:08:14 -4311.218914c -7.83c -4.93c

Converged after 14 iterations.

Dipole moment: (-19.888507, -10.996663, 0.001188) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +432.032511
Potential:     -473.139319
External:        +0.000000
XC:            -4269.147529
Entropy (-ST):   -0.505335
Local:           -0.711910
--------------------------
Free energy:   -4311.471582
Extrapolated:  -4311.218914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.15896    1.16144
  0   317      0.20423    0.93662
  0   318      0.26464    0.64993
  0   319      0.43915    0.15510

  1   316     -0.36945    1.99270
  1   317     -0.23153    1.97133
  1   318     -0.05598    1.84477
  1   319      0.22097    0.85386


Fermi level: 0.19153

No gap

Forces in eV/Ang:
  0 Cu    0.01568    0.00611    0.01607
  1 Cu   -0.00333   -0.01550    0.02934
  2 Cu    0.01117    0.01725    0.03836
  3 Cu    0.00978   -0.00996    0.03205
  4 Cu    0.00848    0.00588    0.01160
  5 Cu    0.00924   -0.00370    0.02996
  6 Cu    0.00861   -0.00479    0.00533
  7 Cu    0.00093    0.01441    0.01355
  8 Cu   -0.00490    0.00168    0.02865
  9 Cu   -0.00420    0.00105    0.02395
 10 Cu   -0.00626   -0.00321    0.01792
 11 Cu    0.00063   -0.00270    0.03631
 12 Cu   -0.00138    0.00294   -0.01797
 13 Cu    0.00287   -0.00274   -0.02223
 14 Cu    0.00221    0.00306   -0.02243
 15 Cu    0.00013   -0.00220   -0.02089
 16 Cu   -0.00113   -0.00541   -0.03408
 17 Cu   -0.00830   -0.00725   -0.03467
 18 Cu   -0.00900    0.00365   -0.00517
 19 Cu    0.01291   -0.00325   -0.00982
 20 Cu   -0.00611   -0.03117   -0.02518
 21 Cu    0.00495    0.01333   -0.03030
 22 Cu    0.01982    0.00319   -0.06818
 23 Cu   -0.02267    0.01956   -0.00720
 24 Cu    0.01048    0.02974    0.02905
 25 Cu   -0.00881    0.01588    0.01350
 26 Cu    0.00143   -0.00641    0.01458
 27 Cu   -0.01199    0.00254    0.01332
 28 Cu    0.00097   -0.00311    0.01985
 29 Cu    0.00078    0.00321    0.01339
 30 Cu    0.00388   -0.00367   -0.02861
 31 Cu   -0.00985   -0.00123   -0.02086
 32 Cu    0.00142   -0.00860   -0.03650
 33 Cu    0.00081   -0.01638   -0.01755
 34 Cu   -0.01448   -0.01025   -0.02067
 35 Cu    0.01631    0.00441   -0.03072
 36 Cu   -0.01295   -0.00219    0.02793
 37 Cu    0.02433   -0.02131    0.00771
 38 Cu   -0.00013    0.00336    0.03408
 39 Cu   -0.00457    0.00448    0.03084
 40 Cu    0.00867   -0.00194    0.02246
 41 Cu   -0.00038    0.00077    0.02234
 42 Cu   -0.00204   -0.00371   -0.00975
 43 Cu   -0.00171    0.00092   -0.03510
 44 Cu   -0.00858   -0.00731   -0.01214
 45 Cu   -0.00346    0.00519   -0.01243
 46 Cu    0.01194   -0.01908   -0.01042
 47 Cu   -0.00915    0.01044   -0.03216
 48 Cu   -0.01185    0.00071    0.06012
 49 Cu    0.00740    0.00578    0.03422
 50 Cu   -0.00311   -0.00395    0.02535
 51 Cu    0.00585    0.00124   -0.01937
 52 Cu   -0.00827    0.00083   -0.03265
 53 Cu   -0.01046   -0.01968   -0.03769
 54 Cl   -0.02233    0.00375    0.03827
 55 Cl    0.01924    0.00389   -0.03314
 56 Cl   -0.00981    0.00105   -0.02260
 57 Cl    0.01030   -0.00111    0.02454
 58 Cl    0.00248   -0.03928    0.02134
 59 Cl   -0.01683    0.06653   -0.02861

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.887191   -0.001143   10.032826    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.196756    2.240881    9.981785    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.275183   -0.033188    9.975126    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.601571    2.280658    9.972177    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.886122    3.000893   12.101163    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584160    0.752718   12.121395    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508894    3.017756   12.138082    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210307    0.763975   12.105014    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515816    1.508594   14.271248    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822256    3.772716   14.268504    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893025    1.506939   14.267862    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196526    3.781516   14.244707    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893136   -0.003740   16.438143    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197690    2.268512   16.416611    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275733    0.000628   16.419927    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581655    2.264371   16.420665    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.884212    3.002246   18.602481    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580608    0.759227   18.568421    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509843    3.021379   18.546091    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.200631    0.773944   18.590805    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.486178    1.495534   20.708851    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.821729    3.792899   20.704897    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.891277    1.516298   20.738537    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.201967    3.755541   20.666243    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.529051    4.538687    9.974603    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.891061    4.529723   10.022224    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.213753    5.296844   12.099473    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.816247    5.265856   12.094722    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126776    6.044316   14.247095    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514000    6.044127   14.264900    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504048    4.532795   16.413435    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896365    4.526250   16.446012    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202244    5.295184   18.588356    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.807721    5.273951   18.579304    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.132559    6.034838   20.645990    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.488567    6.012251   20.697163    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.530116    0.017541    9.984109    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.813960    2.275983   10.020729    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.134654    3.035007   12.084977    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815720    0.742599   12.096735    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124260    1.514631   14.238038    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437823    3.776980   14.265695    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505984   -0.002557   16.419988    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823898    2.259552   16.440306    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.132440    3.036255   18.587019    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806254    0.742561   18.587267    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.126634    1.503855   20.670231    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.417316    3.754096   20.713018    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.126081    4.512915    9.954855    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438122    5.280268   12.118194    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744162    6.040521   14.265483    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126431    4.533808   16.419059    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436297    5.285409   18.560808    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.741354    6.067168   20.709035    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.131070    2.663440   22.637962    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.866741    3.376563    8.046374    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.091505    4.907760   22.648618    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.924010    1.127690    8.036721    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.836901    5.659041    8.035245    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.102050    0.408263   22.648789    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 12:09:24 -4311.349185  -3.01
iter:   2 12:10:09 -4311.236187  -3.64  -2.70
iter:   3 12:10:53 -4311.234117c -4.62  -3.14
iter:   4 12:11:38 -4311.226727c -5.16  -3.17
iter:   5 12:12:22 -4311.224494c -4.27  -3.28
iter:   6 12:13:06 -4311.222935c -5.39  -3.71
iter:   7 12:13:50 -4311.222746c -5.84  -3.83
iter:   8 12:14:48 -4311.222752c -6.71  -3.93
iter:   9 12:15:44 -4311.222741c -6.21  -4.01c
iter:  10 12:16:32 -4311.222690c -6.66  -4.33c
iter:  11 12:17:16 -4311.222678c -6.80  -4.41c
iter:  12 12:18:13 -4311.222679c -7.68c -4.49c

Converged after 12 iterations.

Dipole moment: (-19.826050, -10.640098, 0.001232) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +432.977555
Potential:     -473.809018
External:        +0.000000
XC:            -4269.440568
Entropy (-ST):   -0.505516
Local:           -0.697890
--------------------------
Free energy:   -4311.475437
Extrapolated:  -4311.222679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.16751    1.15248
  0   317      0.20812    0.95063
  0   318      0.26853    0.66235
  0   319      0.44758    0.15265

  1   316     -0.36064    1.99255
  1   317     -0.22382    1.97105
  1   318     -0.04879    1.84407
  1   319      0.23023    0.84138


Fermi level: 0.19824

No gap

Forces in eV/Ang:
  0 Cu    0.02071   -0.00059    0.00372
  1 Cu   -0.02556   -0.05921    0.05735
  2 Cu   -0.02007    0.00536    0.02043
  3 Cu    0.01330    0.01146    0.01275
  4 Cu   -0.01059    0.01212   -0.01581
  5 Cu    0.01426   -0.00569    0.05441
  6 Cu    0.02026   -0.01213   -0.01664
  7 Cu    0.01722    0.00117   -0.01144
  8 Cu   -0.01242    0.00546    0.04077
  9 Cu   -0.01075    0.00678    0.03292
 10 Cu   -0.00105   -0.00227    0.04096
 11 Cu    0.00815   -0.00748    0.05782
 12 Cu    0.00496    0.00108   -0.02140
 13 Cu    0.00993   -0.00841   -0.02720
 14 Cu    0.00046    0.00472   -0.04368
 15 Cu   -0.00141   -0.00152   -0.03771
 16 Cu   -0.01545   -0.00489   -0.04116
 17 Cu   -0.01157   -0.02554   -0.05568
 18 Cu   -0.01936    0.01075    0.02112
 19 Cu    0.01251   -0.01379   -0.00551
 20 Cu   -0.01695   -0.07692   -0.04960
 21 Cu    0.02744    0.06340   -0.05808
 22 Cu    0.03278    0.03164   -0.08714
 23 Cu   -0.00680    0.05335   -0.01481
 24 Cu    0.02346    0.07056    0.05230
 25 Cu    0.00189    0.00567    0.01677
 26 Cu   -0.01351    0.01294   -0.01508
 27 Cu   -0.00923    0.01054    0.00613
 28 Cu   -0.00530    0.00037    0.02360
 29 Cu    0.00531   -0.00149    0.03481
 30 Cu    0.01091   -0.00894   -0.03836
 31 Cu   -0.01516   -0.00232   -0.06520
 32 Cu    0.02261    0.01721   -0.00364
 33 Cu   -0.01783   -0.00211    0.01245
 34 Cu   -0.02756   -0.00287   -0.00540
 35 Cu    0.00410   -0.01968   -0.00233
 36 Cu    0.00703    0.02635    0.01165
 37 Cu    0.01395   -0.04666    0.01700
 38 Cu    0.01349    0.00771    0.03496
 39 Cu   -0.02455   -0.02133   -0.00130
 40 Cu    0.01289   -0.00115    0.06759
 41 Cu    0.00163   -0.00146    0.04257
 42 Cu   -0.00769    0.00025   -0.02727
 43 Cu   -0.01015    0.00533   -0.05603
 44 Cu    0.01050   -0.01366    0.01738
 45 Cu    0.01103   -0.01370    0.01512
 46 Cu    0.00459   -0.00835   -0.01252
 47 Cu   -0.01767   -0.01180   -0.01191
 48 Cu   -0.02203   -0.02643    0.06299
 49 Cu    0.01017    0.02084    0.05756
 50 Cu   -0.00074   -0.00409    0.04935
 51 Cu    0.00226    0.00173   -0.04131
 52 Cu   -0.01190    0.00214   -0.05263
 53 Cu    0.02326   -0.00605   -0.01920
 54 Cl   -0.02209    0.00382    0.08379
 55 Cl    0.01934    0.00477   -0.08229
 56 Cl   -0.01092   -0.00101   -0.02168
 57 Cl    0.01110    0.00033    0.01947
 58 Cl    0.02194   -0.00109   -0.01448
 59 Cl   -0.04956    0.00259    0.01549

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.889283   -0.000534   10.034026    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.196550    2.239035    9.984558    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274903   -0.031988    9.978822    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.603084    2.280727    9.975021    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.886036    3.002071   12.101660    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.585411    0.752241   12.125946    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510488    3.016857   12.138157    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.211289    0.764462   12.106341    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514940    1.508776   14.275069    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821618    3.773127   14.271606    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892599    1.506644   14.270876    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196775    3.781064   14.249677    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893295   -0.003495   16.436177    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198204    2.267893   16.413982    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275906    0.001060   16.416614    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581607    2.264143   16.417704    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883337    3.001499   18.598310    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579643    0.757511   18.563538    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508283    3.022118   18.546360    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.201503    0.772945   18.589039    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.486049    1.491638   20.706649    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.822178    3.794909   20.702067    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.894111    1.517950   20.729787    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.200607    3.759041   20.665554    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.529809    4.542182    9.977370    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.890913    4.531113   10.023634    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212989    5.297043   12.100174    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.815535    5.266669   12.096779    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126570    6.044140   14.249348    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514288    6.044158   14.267303    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504746    4.532262   16.409827    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895094    4.525938   16.441881    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203407    5.295470   18.585810    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.806802    5.273306   18.577809    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.130227    6.033717   20.644439    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.489540    6.011193   20.694488    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.529852    0.018792    9.986820    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.815815    2.272720   10.021626    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.135341    3.035693   12.088902    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.814259    0.741849   12.098774    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125321    1.514535   14.242406    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437842    3.776924   14.269067    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505475   -0.002699   16.418306    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823448    2.259742   16.435559    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.132501    3.034851   18.586634    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806803    0.742258   18.586814    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.127273    1.502087   20.669285    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.415604    3.754002   20.710177    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.124429    4.511798    9.961841    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438980    5.281667   12.123313    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743894    6.040069   14.269378    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126899    4.533939   16.416009    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435236    5.285498   18.556252    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.741919    6.065801   20.705473    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.128371    2.663864   22.642082    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.869103    3.377233    8.042587    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.090209    4.907780   22.643512    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.925356    1.127652    8.041760    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.838057    5.655701    8.038524    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.098482    0.413552   22.644815    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 12:19:38 -4311.407784  -3.21
iter:   2 12:20:22 -4311.249219  -3.50  -2.65
iter:   3 12:21:07 -4311.250735c -4.36  -3.11
iter:   4 12:21:51 -4311.231930c -5.03  -3.10
iter:   5 12:22:42 -4311.230579c -4.89  -3.44
iter:   6 12:23:27 -4311.230431c -5.92  -3.87
iter:   7 12:24:13 -4311.230301c -6.13  -3.93
iter:   8 12:25:13 -4311.230381c -6.20  -4.09c
iter:   9 12:26:12 -4311.230300c -6.15  -4.28c
iter:  10 12:27:08 -4311.230296c -7.12  -4.41c
iter:  11 12:27:52 -4311.230289c -7.58c -4.46c

Converged after 11 iterations.

Dipole moment: (-19.882700, -10.727140, 0.001210) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +433.265210
Potential:     -474.037862
External:        +0.000000
XC:            -4269.490250
Entropy (-ST):   -0.505266
Local:           -0.714755
--------------------------
Free energy:   -4311.482922
Extrapolated:  -4311.230289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.16488    1.14877
  0   317      0.20542    0.94724
  0   318      0.26588    0.65910
  0   319      0.44295    0.15442

  1   316     -0.36304    1.99248
  1   317     -0.22757    1.97115
  1   318     -0.05234    1.84431
  1   319      0.22880    0.83191


Fermi level: 0.19486

No gap

Forces in eV/Ang:
  0 Cu    0.00971   -0.00396    0.01022
  1 Cu   -0.00558   -0.01583    0.02630
  2 Cu   -0.01019    0.00122    0.02555
  3 Cu    0.00983    0.01454    0.02198
  4 Cu   -0.00370    0.00906   -0.00074
  5 Cu    0.00482    0.00141    0.04212
  6 Cu    0.01229   -0.00208   -0.00401
  7 Cu    0.00670    0.00354    0.00229
  8 Cu   -0.00668    0.00500    0.00567
  9 Cu   -0.00939    0.00164    0.00143
 10 Cu    0.00587    0.00139    0.01254
 11 Cu    0.00772   -0.00698    0.01145
 12 Cu    0.00592   -0.00454   -0.00757
 13 Cu    0.00907   -0.00335    0.00048
 14 Cu   -0.00505   -0.00116   -0.01902
 15 Cu   -0.00425    0.00047   -0.01343
 16 Cu   -0.01013    0.00731   -0.03547
 17 Cu   -0.00777   -0.01558   -0.04370
 18 Cu   -0.01151    0.00103    0.00916
 19 Cu    0.00992   -0.01067   -0.01239
 20 Cu   -0.00389   -0.03192   -0.02087
 21 Cu    0.00608    0.01659   -0.02651
 22 Cu    0.01322    0.01856   -0.05840
 23 Cu    0.00386    0.02448   -0.01727
 24 Cu    0.00941    0.02790    0.02492
 25 Cu    0.00153   -0.00167    0.01264
 26 Cu   -0.00792    0.00691    0.00148
 27 Cu   -0.00665    0.00752    0.01195
 28 Cu   -0.00630    0.00437    0.00795
 29 Cu    0.00076   -0.00476    0.01250
 30 Cu    0.00645   -0.00736   -0.00501
 31 Cu   -0.00240   -0.00010   -0.03236
 32 Cu    0.00445    0.00863   -0.01340
 33 Cu   -0.00834   -0.00538   -0.00157
 34 Cu   -0.01210    0.00352   -0.01053
 35 Cu    0.00462   -0.00096    0.00364
 36 Cu    0.00318    0.00650    0.00383
 37 Cu    0.00221   -0.01896    0.01911
 38 Cu    0.00980   -0.00411    0.03185
 39 Cu   -0.00436   -0.01093    0.01364
 40 Cu    0.00087   -0.00176    0.03132
 41 Cu    0.00338   -0.00328    0.01455
 42 Cu   -0.00235    0.00322   -0.00927
 43 Cu   -0.00880    0.00577   -0.01107
 44 Cu    0.00260   -0.01088    0.00282
 45 Cu    0.00774   -0.00777    0.00115
 46 Cu    0.00559   -0.00003   -0.00647
 47 Cu   -0.01099   -0.01553   -0.01997
 48 Cu   -0.00768   -0.01663    0.04558
 49 Cu    0.00552    0.01058    0.04400
 50 Cu    0.00444    0.00092    0.02138
 51 Cu   -0.00630   -0.00208   -0.01364
 52 Cu   -0.00365   -0.00421   -0.03879
 53 Cu    0.01263   -0.00272   -0.02556
 54 Cl   -0.02404    0.00849   -0.02354
 55 Cl    0.02023   -0.00046    0.02190
 56 Cl   -0.00829    0.00101   -0.00098
 57 Cl    0.00818   -0.00076   -0.00118
 58 Cl    0.01818   -0.02224    0.00971
 59 Cl   -0.03850    0.04039   -0.01259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.891519    0.000118   10.035311    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.196329    2.237060    9.987524    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274603   -0.030703    9.982775    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.604702    2.280801    9.978063    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.885944    3.003330   12.102192    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586748    0.751730   12.130814    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512192    3.015896   12.138237    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.212339    0.764982   12.107759    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514003    1.508970   14.279156    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820937    3.773568   14.274925    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892143    1.506328   14.274100    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197041    3.780581   14.254993    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893466   -0.003233   16.434075    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198754    2.267231   16.411170    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276090    0.001523   16.413071    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581556    2.263898   16.414536    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882401    3.000700   18.593849    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578612    0.755675   18.558315    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506615    3.022907   18.546648    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.202437    0.771876   18.587150    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485911    1.487471   20.704294    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.822657    3.797059   20.699039    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.897142    1.519717   20.720428    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.199151    3.762784   20.664818    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530620    4.545921    9.980329    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.890755    4.532599   10.025142    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212172    5.297256   12.100923    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.814774    5.267538   12.098980    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126350    6.043952   14.251757    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514596    6.044190   14.269874    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505493    4.531693   16.405967    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893734    4.525605   16.437463    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204651    5.295777   18.583087    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.805819    5.272615   18.576210    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.127733    6.032519   20.642780    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.490580    6.010061   20.691627    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.529570    0.020130    9.989719    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.817799    2.269229   10.022586    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.136076    3.036426   12.093100    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812697    0.741047   12.100955    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126455    1.514432   14.247077    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437862    3.776864   14.272673    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504930   -0.002851   16.416508    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.822967    2.259945   16.430481    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.132567    3.033349   18.586221    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807390    0.741935   18.586329    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.127957    1.500196   20.668273    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.413772    3.753901   20.707139    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.122662    4.510604    9.969315    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439897    5.283163   12.128788    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743607    6.039586   14.273544    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127399    4.534080   16.412747    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434102    5.285594   18.551378    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.742525    6.064339   20.701662    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.125484    2.664317   22.646489    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.871631    3.377949    8.038536    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.088823    4.907801   22.638050    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.926796    1.127611    8.047151    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.839293    5.652127    8.042031    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.094665    0.419210   22.640565    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 12:29:18 -4311.434937  -3.13
iter:   2 12:30:02 -4311.245653  -3.48  -2.63
iter:   3 12:30:45 -4311.246105c -4.64  -3.20
iter:   4 12:31:29 -4311.236888c -5.16  -3.19
iter:   5 12:32:13 -4311.235158c -4.71  -3.40
iter:   6 12:32:57 -4311.234703c -5.63  -3.80
iter:   7 12:33:41 -4311.234547c -6.03  -3.90
iter:   8 12:34:25 -4311.234640c -6.18  -4.05c
iter:   9 12:35:08 -4311.234544c -6.07  -4.19c
iter:  10 12:36:03 -4311.234537c -7.07  -4.41c
iter:  11 12:37:04 -4311.234538c -7.54c -4.46c

Converged after 11 iterations.

Dipole moment: (-19.942292, -10.819952, 0.000882) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +433.395428
Potential:     -474.129898
External:        +0.000000
XC:            -4269.535751
Entropy (-ST):   -0.505023
Local:           -0.711806
--------------------------
Free energy:   -4311.487049
Extrapolated:  -4311.234538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.16151    1.14469
  0   317      0.20157    0.94543
  0   318      0.26218    0.65685
  0   319      0.43746    0.15625

  1   316     -0.36621    1.99240
  1   317     -0.23211    1.97124
  1   318     -0.05673    1.84457
  1   319      0.22671    0.82162


Fermi level: 0.19065

No gap

Forces in eV/Ang:
  0 Cu   -0.00035   -0.00530    0.01401
  1 Cu    0.01186    0.01867   -0.00364
  2 Cu   -0.00438   -0.00304    0.02653
  3 Cu    0.00695    0.01671    0.02785
  4 Cu    0.00135    0.00629    0.01381
  5 Cu   -0.00203    0.00674    0.03141
  6 Cu    0.00588    0.00603    0.00740
  7 Cu   -0.00176    0.00297    0.01439
  8 Cu   -0.00118    0.00274   -0.02357
  9 Cu   -0.00630   -0.00183   -0.02430
 10 Cu    0.01148    0.00475   -0.00903
 11 Cu    0.00663   -0.00595   -0.02715
 12 Cu    0.00700   -0.00930    0.00468
 13 Cu    0.00650    0.00019    0.02407
 14 Cu   -0.00937   -0.00690    0.00174
 15 Cu   -0.00583    0.00240    0.00687
 16 Cu   -0.00583    0.01749   -0.03321
 17 Cu   -0.00292   -0.00811   -0.03353
 18 Cu   -0.00543   -0.00747   -0.00154
 19 Cu    0.00645   -0.00991   -0.02197
 20 Cu    0.00843    0.00526    0.00587
 21 Cu   -0.01210   -0.02010    0.00473
 22 Cu   -0.00558    0.00639   -0.03490
 23 Cu    0.01301    0.00330   -0.01839
 24 Cu   -0.00339   -0.00752   -0.00082
 25 Cu   -0.00021   -0.00520    0.00933
 26 Cu   -0.00332    0.00301    0.01746
 27 Cu   -0.00294    0.00683    0.02022
 28 Cu   -0.00749    0.00775   -0.00522
 29 Cu   -0.00284   -0.00786   -0.00376
 30 Cu    0.00156   -0.00437    0.02380
 31 Cu    0.00866    0.00128   -0.00651
 32 Cu   -0.00945    0.00260   -0.02174
 33 Cu   -0.00080   -0.00517   -0.01364
 34 Cu    0.00133    0.00757   -0.01290
 35 Cu    0.00380    0.01469    0.01125
 36 Cu    0.00168   -0.01036   -0.00488
 37 Cu   -0.00770    0.00203    0.02013
 38 Cu    0.00686   -0.01376    0.03116
 39 Cu    0.01150   -0.00310    0.02658
 40 Cu   -0.00961   -0.00180    0.00334
 41 Cu    0.00405   -0.00525   -0.00784
 42 Cu    0.00185    0.00580    0.00441
 43 Cu   -0.00717    0.00527    0.02694
 44 Cu   -0.00288   -0.00881   -0.01095
 45 Cu    0.00514   -0.00399   -0.01299
 46 Cu    0.00780    0.00449   -0.00197
 47 Cu   -0.00549   -0.01824   -0.02518
 48 Cu    0.00638   -0.00797    0.03042
 49 Cu    0.00049    0.00309    0.03331
 50 Cu    0.00837    0.00582   -0.00111
 51 Cu   -0.01294   -0.00532    0.00856
 52 Cu    0.00212   -0.00878   -0.02659
 53 Cu    0.00678    0.00112   -0.02702
 54 Cl   -0.02402    0.00970   -0.08350
 55 Cl    0.01984   -0.00252    0.07985
 56 Cl   -0.00782    0.00104    0.01006
 57 Cl    0.00768   -0.00124   -0.01267
 58 Cl    0.01891   -0.02404    0.02538
 59 Cl   -0.03819    0.04554   -0.03135

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895117    0.001642   10.041653    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.199479    2.239768    9.990916    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.275715   -0.029415    9.996527    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.609275    2.282553    9.990311    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.887633    3.005716   12.107022    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588307    0.751850   12.139966    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514824    3.015541   12.141888    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.212765    0.767352   12.114266    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513037    1.509060   14.282665    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819831    3.773544   14.277224    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892099    1.506252   14.276439    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197260    3.779627   14.258988    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893882   -0.003580   16.431345    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199596    2.266647   16.409490    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275583    0.001445   16.409370    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580966    2.263608   16.411584    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.881334    3.000841   18.584009    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576805    0.753246   18.548105    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.504001    3.022771   18.544079    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.204480    0.770088   18.581052    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.487416    1.484567   20.701914    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.820054    3.794054   20.695698    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.901541    1.522020   20.700285    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.196690    3.766216   20.661559    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530671    4.548173    9.984617    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.889654    4.535891   10.029559    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211714    5.296204   12.106787    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813179    5.268920   12.105824    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125762    6.044101   14.255024    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514318    6.043703   14.271739    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506151    4.530821   16.402804    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892946    4.525102   16.433872    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203828    5.294221   18.573725    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.805428    5.269602   18.569041    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124545    6.030159   20.635684    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.492820    6.009536   20.682018    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.528638    0.020725    9.998722    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.821271    2.266062   10.026379    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.136954    3.036037   12.102907    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.813044    0.741646   12.109940    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126802    1.514076   14.250728    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438111    3.776365   14.276083    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504745   -0.002780   16.415915    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.822338    2.260297   16.426919    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.130625    3.030174   18.581853    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807693    0.742674   18.581837    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.130489    1.496028   20.665571    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.409423    3.751918   20.695071    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.120513    4.508884    9.987321    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441294    5.284741   12.139462    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743737    6.039362   14.278341    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127211    4.533625   16.410309    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432816    5.284528   18.542426    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.742073    6.062369   20.688135    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.117258    2.666241   22.643735    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.878697    3.379152    8.041819    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.085418    4.908164   22.627426    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.930344    1.127293    8.057546    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.841473    5.637652    8.056031    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.086798    0.442699   22.622838    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 12:38:13 -4311.955658  -2.59
iter:   2 12:38:57 -4311.252101  -2.94  -2.33
iter:   3 12:39:55 -4311.248668  -4.53  -3.17
iter:   4 12:41:18 -4311.247550c -5.05  -3.16
iter:   5 12:42:16 -4311.242440c -4.49  -3.20
iter:   6 12:43:05 -4311.241792c -5.58  -3.72
iter:   7 12:43:52 -4311.241530c -6.16  -3.69
iter:   8 12:44:50 -4311.241811c -5.49  -3.82
iter:   9 12:45:35 -4311.241829c -6.32  -3.98
iter:  10 12:46:19 -4311.241670c -6.25  -4.03c
iter:  11 12:47:03 -4311.241489c -6.39  -4.05c
iter:  12 12:48:07 -4311.241457c -6.58  -4.24c
iter:  13 12:49:01 -4311.241449c -7.38  -4.51c
iter:  14 12:50:06 -4311.241440c -7.56c -4.65c

Converged after 14 iterations.

Dipole moment: (-19.856940, -10.512642, 0.005372) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +435.408146
Potential:     -475.762071
External:        +0.000000
XC:            -4269.943658
Entropy (-ST):   -0.504919
Local:           -0.691397
--------------------------
Free energy:   -4311.493899
Extrapolated:  -4311.241440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.16306    1.13833
  0   317      0.19920    0.95856
  0   318      0.26019    0.66683
  0   319      0.43796    0.15590

  1   316     -0.36244    1.99213
  1   317     -0.23056    1.97088
  1   318     -0.05558    1.84329
  1   319      0.23042    0.80499


Fermi level: 0.19091

No gap

Forces in eV/Ang:
  0 Cu   -0.01249   -0.00200    0.01553
  1 Cu    0.00916    0.01383    0.00245
  2 Cu   -0.00097    0.00113    0.00501
  3 Cu   -0.00284    0.00542    0.00949
  4 Cu    0.00477    0.00412    0.00925
  5 Cu   -0.00184    0.00729    0.01227
  6 Cu    0.00109    0.00984   -0.00618
  7 Cu   -0.00109   -0.00148   -0.00049
  8 Cu    0.00299    0.00088   -0.03019
  9 Cu   -0.00084   -0.00179   -0.02698
 10 Cu    0.01150    0.00585   -0.00721
 11 Cu    0.00677   -0.00406   -0.03791
 12 Cu    0.00609   -0.00967    0.00416
 13 Cu    0.00085   -0.00025    0.02334
 14 Cu   -0.00840   -0.00855    0.00487
 15 Cu   -0.00429    0.00203    0.00633
 16 Cu   -0.00218    0.01746   -0.02374
 17 Cu    0.00427   -0.00490   -0.01920
 18 Cu   -0.00237   -0.01221    0.00562
 19 Cu    0.00111   -0.00972   -0.01868
 20 Cu    0.00734    0.01019   -0.00535
 21 Cu   -0.00896   -0.01590   -0.00341
 22 Cu   -0.01169    0.00483   -0.02644
 23 Cu    0.01747   -0.00275   -0.02868
 24 Cu   -0.00240   -0.01058    0.00646
 25 Cu    0.00113   -0.00662    0.01385
 26 Cu   -0.00060    0.00308    0.01153
 27 Cu    0.00248    0.00697    0.01377
 28 Cu   -0.00623    0.00711   -0.00606
 29 Cu   -0.00209   -0.00779   -0.00006
 30 Cu   -0.00268   -0.00158    0.02836
 31 Cu    0.01194    0.00002   -0.01059
 32 Cu   -0.00621    0.00430   -0.00573
 33 Cu   -0.00118   -0.00072    0.00278
 34 Cu    0.01522    0.00572   -0.01732
 35 Cu   -0.00144    0.01128    0.00909
 36 Cu    0.00759   -0.00884   -0.00564
 37 Cu   -0.01252    0.00784    0.02759
 38 Cu    0.00451   -0.01466    0.01984
 39 Cu    0.01044   -0.00356    0.01160
 40 Cu   -0.01208    0.00016    0.00652
 41 Cu    0.00254   -0.00349   -0.01083
 42 Cu    0.00276    0.00620   -0.00320
 43 Cu   -0.00669    0.00292    0.03753
 44 Cu   -0.00470   -0.00725   -0.00667
 45 Cu    0.00394   -0.00455   -0.00821
 46 Cu    0.00579    0.00733   -0.00878
 47 Cu    0.00686   -0.00566   -0.00958
 48 Cu    0.01248   -0.00750    0.01807
 49 Cu   -0.00528    0.00205    0.01235
 50 Cu    0.00599    0.00579   -0.00845
 51 Cu   -0.01315   -0.00752    0.00595
 52 Cu    0.00011   -0.00858   -0.01284
 53 Cu    0.00340   -0.00413   -0.00743
 54 Cl   -0.02533    0.00950   -0.05392
 55 Cl    0.01955   -0.00395    0.05800
 56 Cl   -0.00695   -0.00205    0.00612
 57 Cl    0.00777    0.00118    0.00014
 58 Cl    0.02978   -0.01440    0.00380
 59 Cl   -0.05991    0.03175    0.00897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.898508    0.003079   10.047631    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.202448    2.242319    9.994114    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276762   -0.028201   10.009491    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.613585    2.284205   10.001857    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.889225    3.007966   12.111574    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589777    0.751963   12.148593    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517305    3.015206   12.145330    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213167    0.769587   12.120399    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512126    1.509145   14.285973    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818789    3.773522   14.279392    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892057    1.506179   14.278644    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197467    3.778727   14.262754    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894275   -0.003907   16.428771    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200390    2.266096   16.407906    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275104    0.001372   16.405882    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580410    2.263335   16.408801    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880327    3.000975   18.574734    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575102    0.750956   18.538480    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.501537    3.022643   18.541658    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.206406    0.768403   18.575303    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.488835    1.481830   20.699670    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.817600    3.791221   20.692548    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.905688    1.524191   20.681298    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.194369    3.769450   20.658487    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530719    4.550296    9.988659    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888616    4.538995   10.033724    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211283    5.295212   12.112315    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.811676    5.270222   12.112276    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125208    6.044241   14.258104    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514055    6.043244   14.273498    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506772    4.529999   16.399822    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892204    4.524628   16.430487    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203052    5.292754   18.564900    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.805060    5.266762   18.562283    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.121540    6.027935   20.628995    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.494931    6.009040   20.672960    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.527759    0.021286   10.007208    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.824544    2.263076   10.029954    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.137782    3.035669   12.112152    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.813371    0.742210   12.118410    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127128    1.513741   14.254169    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438345    3.775895   14.279297    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504571   -0.002713   16.415357    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821745    2.260628   16.423561    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.128794    3.027181   18.577736    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807979    0.743371   18.577603    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.132875    1.492100   20.663024    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.405323    3.750049   20.683695    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.118487    4.507264   10.004294    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442610    5.286229   12.149523    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743860    6.039151   14.282862    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127035    4.533196   16.408012    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431603    5.283523   18.533988    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.741648    6.060512   20.675383    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.109504    2.668055   22.641140    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.885358    3.380285    8.044913    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.082208    4.908506   22.617412    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.933688    1.126993    8.067344    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.843527    5.624008    8.069228    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.079383    0.464841   22.606129    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 12:51:18 -4311.894618  -2.63
iter:   2 12:52:02 -4311.273544  -2.96  -2.35
iter:   3 12:52:49 -4311.277773  -4.11  -3.03
iter:   4 12:53:34 -4311.247968c -4.81  -2.99
iter:   5 12:54:20 -4311.245115c -4.39  -3.22
iter:   6 12:55:05 -4311.244150c -5.61  -3.71
iter:   7 12:55:51 -4311.243912c -6.24  -3.71
iter:   8 12:56:37 -4311.243956c -5.60  -3.81
iter:   9 12:57:22 -4311.243891c -6.05  -3.95
iter:  10 12:58:08 -4311.243891c -6.57  -4.14c
iter:  11 12:58:53 -4311.243841c -7.23  -4.22c
iter:  12 12:59:38 -4311.243796c -6.65  -4.26c
iter:  13 13:00:23 -4311.243787c -6.76  -4.39c
iter:  14 13:01:16 -4311.243771c -7.50c -4.66c

Converged after 14 iterations.

Dipole moment: (-19.761120, -10.203490, 0.007836) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +436.792320
Potential:     -476.831450
External:        +0.000000
XC:            -4270.269951
Entropy (-ST):   -0.504886
Local:           -0.682247
--------------------------
Free energy:   -4311.496214
Extrapolated:  -4311.243771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.16510    1.13179
  0   317      0.19755    0.97031
  0   318      0.25878    0.67625
  0   319      0.43884    0.15565

  1   316     -0.35842    1.99186
  1   317     -0.22871    1.97054
  1   318     -0.05413    1.84220
  1   319      0.23440    0.78926


Fermi level: 0.19161

No gap

Forces in eV/Ang:
  0 Cu   -0.02443   -0.00000    0.01470
  1 Cu    0.00768    0.01287    0.00158
  2 Cu    0.00397    0.00534   -0.01705
  3 Cu   -0.01358   -0.00566   -0.00946
  4 Cu    0.00835    0.00184    0.01017
  5 Cu   -0.00325    0.00912   -0.00248
  6 Cu   -0.00383    0.01393   -0.01136
  7 Cu   -0.00119   -0.00453   -0.00950
  8 Cu    0.00686   -0.00111   -0.03868
  9 Cu    0.00404   -0.00208   -0.03079
 10 Cu    0.01309    0.00784   -0.00695
 11 Cu    0.00659   -0.00239   -0.05213
 12 Cu    0.00512   -0.01086    0.00503
 13 Cu   -0.00373    0.00011    0.02618
 14 Cu   -0.00808   -0.01029    0.01171
 15 Cu   -0.00387    0.00153    0.00962
 16 Cu    0.00110    0.01960   -0.01593
 17 Cu    0.01076   -0.00067   -0.00514
 18 Cu    0.00174   -0.01734    0.00778
 19 Cu   -0.00366   -0.00882   -0.01855
 20 Cu    0.00583    0.01594   -0.00825
 21 Cu   -0.00619   -0.01385   -0.00345
 22 Cu   -0.01779    0.00174   -0.00913
 23 Cu    0.02116   -0.01117   -0.03369
 24 Cu   -0.00204   -0.01607    0.00683
 25 Cu    0.00225   -0.00872    0.01405
 26 Cu    0.00231    0.00247    0.01065
 27 Cu    0.00720    0.00634    0.01073
 28 Cu   -0.00525    0.00739   -0.00729
 29 Cu   -0.00237   -0.00861    0.00298
 30 Cu   -0.00677    0.00065    0.03763
 31 Cu    0.01628   -0.00063   -0.01039
 32 Cu   -0.00540    0.00500    0.00611
 33 Cu   -0.00111    0.00250    0.01360
 34 Cu    0.02834    0.00569   -0.01590
 35 Cu   -0.00553    0.00952    0.01203
 36 Cu    0.01195   -0.01033   -0.01040
 37 Cu   -0.01687    0.01627    0.03200
 38 Cu    0.00218   -0.01714    0.01092
 39 Cu    0.01147   -0.00263    0.00192
 40 Cu   -0.01597    0.00167    0.00622
 41 Cu    0.00168   -0.00244   -0.01498
 42 Cu    0.00422    0.00684   -0.00790
 43 Cu   -0.00623    0.00102    0.05284
 44 Cu   -0.00726   -0.00580   -0.00730
 45 Cu    0.00306   -0.00386   -0.00761
 46 Cu    0.00354    0.01108   -0.01016
 47 Cu    0.01947    0.00540    0.00746
 48 Cu    0.01946   -0.00515    0.00002
 49 Cu   -0.01040   -0.00039   -0.00448
 50 Cu    0.00478    0.00655   -0.01692
 51 Cu   -0.01475   -0.01000    0.00756
 52 Cu    0.00047   -0.00995    0.00030
 53 Cu   -0.00078   -0.00810    0.01337
 54 Cl   -0.02731    0.00954   -0.05492
 55 Cl    0.02007   -0.00527    0.06310
 56 Cl   -0.00798   -0.00409   -0.00823
 57 Cl    0.00892    0.00247    0.01923
 58 Cl    0.03714   -0.00740    0.00288
 59 Cl   -0.07100    0.02028    0.02158

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.897256    0.003374   10.051108    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.203532    2.243120    9.996532    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.277075   -0.027089   10.012008    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.613600    2.284367   10.004677    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.890439    3.009101   12.113797    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.590118    0.752929   12.152303    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518050    3.016441   12.144778    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213445    0.769905   12.120950    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512331    1.509221   14.283322    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818613    3.773408   14.277103    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893555    1.507008   14.279294    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198507    3.777983   14.259142    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895111   -0.005247   16.428151    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200518    2.265791   16.409973    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274003    0.000262   16.405250    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579739    2.263417   16.408329    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.879822    3.003263   18.569072    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575473    0.749648   18.533636    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500597    3.020867   18.542269    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207005    0.766615   18.571410    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.489458    1.480981   20.697004    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.816851    3.790295   20.689950    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.905518    1.525662   20.672726    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.195874    3.770378   20.653454    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.531102    4.550796    9.991768    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888499    4.539011   10.036864    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211139    5.295443   12.114924    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.811689    5.271531   12.115518    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124299    6.045167   14.258656    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513802    6.042087   14.275022    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506473    4.529582   16.402500    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893513    4.524417   16.426931    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202592    5.293213   18.562608    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.804507    5.266012   18.562017    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.123186    6.027992   20.625181    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.495176    6.009911   20.671945    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.528838    0.020582   10.008555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.823970    2.262964   10.035013    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.138562    3.033691   12.117115    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.814339    0.741664   12.121406    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125681    1.513765   14.257306    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438676    3.775417   14.279401    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504842   -0.001905   16.413793    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820593    2.261022   16.427392    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127611    3.025360   18.575998    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808624    0.742881   18.575720    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.134216    1.492042   20.660919    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.405929    3.749780   20.680770    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.119647    4.505682   10.010764    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442113    5.287042   12.153488    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744494    6.039781   14.283340    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125305    4.531982   16.407387    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431085    5.282125   18.530198    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.741940    6.058890   20.672552    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.103705    2.669781   22.635649    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.889975    3.380084    8.051400    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.080167    4.908155   22.614047    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.935870    1.127166    8.071738    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.848814    5.619295    8.072596    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.068179    0.473535   22.604392    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 13:02:25 -4311.315136  -3.42
iter:   2 13:03:09 -4311.251788  -3.94  -2.83
iter:   3 13:04:05 -4311.250391c -5.05  -3.38
iter:   4 13:05:04 -4311.249421c -5.47  -3.43
iter:   5 13:05:55 -4311.248162c -4.84  -3.50
iter:   6 13:06:57 -4311.247658c -5.83  -3.88
iter:   7 13:07:42 -4311.247606c -6.37  -4.07c
iter:   8 13:08:26 -4311.247601c -7.51c -4.18c

Converged after 8 iterations.

Dipole moment: (-19.694699, -10.014521, 0.003972) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +437.116951
Potential:     -477.013980
External:        +0.000000
XC:            -4270.433630
Entropy (-ST):   -0.504857
Local:           -0.664514
--------------------------
Free energy:   -4311.500029
Extrapolated:  -4311.247601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.16632    1.13300
  0   317      0.19795    0.97565
  0   318      0.25916    0.68111
  0   319      0.44055    0.15530

  1   316     -0.35511    1.99171
  1   317     -0.22654    1.97034
  1   318     -0.05305    1.84277
  1   319      0.23675    0.78506


Fermi level: 0.19308

No gap

Forces in eV/Ang:
  0 Cu   -0.01445   -0.00226    0.01147
  1 Cu   -0.00391   -0.00229   -0.00154
  2 Cu    0.00275   -0.00272   -0.01482
  3 Cu   -0.00995   -0.00488   -0.00777
  4 Cu   -0.00310   -0.00720   -0.01207
  5 Cu   -0.00428    0.00288   -0.02114
  6 Cu   -0.00540    0.00663   -0.00969
  7 Cu   -0.00168   -0.00538   -0.02060
  8 Cu    0.00572    0.00032   -0.01082
  9 Cu    0.00591   -0.00104    0.00200
 10 Cu    0.00050    0.00179   -0.00315
 11 Cu    0.00228    0.00230   -0.01508
 12 Cu   -0.00144   -0.00454    0.00320
 13 Cu   -0.00583    0.00128   -0.00356
 14 Cu    0.00008   -0.00181    0.01492
 15 Cu   -0.00110    0.00033    0.00690
 16 Cu    0.00039    0.00333    0.02191
 17 Cu    0.01222    0.00771    0.02977
 18 Cu    0.00546   -0.00964    0.00813
 19 Cu   -0.00911    0.00014    0.01183
 20 Cu   -0.00675    0.00827   -0.00157
 21 Cu    0.00611    0.00361    0.00504
 22 Cu   -0.02069   -0.01639    0.03361
 23 Cu    0.01178   -0.02024   -0.01674
 24 Cu    0.00370   -0.00678    0.00293
 25 Cu   -0.00361   -0.00256    0.00931
 26 Cu    0.00594    0.00832   -0.01341
 27 Cu    0.00843   -0.00013   -0.01504
 28 Cu    0.00127    0.00170   -0.00562
 29 Cu   -0.00041    0.00144    0.00407
 30 Cu   -0.00591   -0.00027    0.01198
 31 Cu    0.00414   -0.00008    0.00204
 32 Cu   -0.00468    0.00235    0.02407
 33 Cu    0.00234    0.00570    0.02373
 34 Cu    0.02131    0.00504   -0.00938
 35 Cu   -0.00115    0.01316    0.01461
 36 Cu    0.00255   -0.01023   -0.00767
 37 Cu   -0.01040    0.01617    0.02031
 38 Cu    0.00084   -0.00246   -0.02450
 39 Cu    0.00593   -0.00073   -0.02390
 40 Cu   -0.00369    0.00112   -0.00262
 41 Cu   -0.00022    0.00033   -0.00786
 42 Cu    0.00172   -0.00313   -0.00683
 43 Cu   -0.00143   -0.00261    0.01586
 44 Cu    0.00485    0.00614    0.01076
 45 Cu   -0.00335   -0.00784    0.01042
 46 Cu    0.01010    0.00175   -0.00033
 47 Cu    0.01433    0.00513    0.01117
 48 Cu    0.01554    0.01195   -0.02322
 49 Cu   -0.00828   -0.00554   -0.03245
 50 Cu   -0.00045    0.00027   -0.01770
 51 Cu   -0.00054   -0.00251    0.00568
 52 Cu    0.00520   -0.00361    0.02071
 53 Cu   -0.00321    0.00295    0.01927
 54 Cl   -0.04024    0.01548   -0.05087
 55 Cl    0.02417   -0.01011    0.05370
 56 Cl   -0.01667    0.00011   -0.00192
 57 Cl    0.01350   -0.00157    0.00869
 58 Cl    0.05077   -0.00740    0.00254
 59 Cl   -0.09624    0.02572    0.01066

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.889717    0.001733   10.054862    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.201987    2.241184    9.999587    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276062   -0.027127   10.004195    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.608883    2.284201    9.999840    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.890498    3.008577   12.111978    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588816    0.755476   12.150962    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517087    3.020305   12.138894    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213642    0.767812   12.113127    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514151    1.509686   14.272481    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819494    3.773049   14.269822    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897350    1.509240   14.278119    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201322    3.777190   14.245410    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896703   -0.008827   16.429830    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199802    2.265802   16.416129    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271723   -0.002455   16.408921    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578379    2.264023   16.410891    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.879086    3.009150   18.567806    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579244    0.749420   18.534960    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.501238    3.015834   18.547557    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.205677    0.763935   18.570144    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.488067    1.481367   20.692425    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.818894    3.792472   20.687106    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.898457    1.525304   20.675851    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.203679    3.767275   20.642423    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.532997    4.550253    9.996030    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888804    4.535264   10.041441    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211691    5.298759   12.112969    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.814005    5.273380   12.114246    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122653    6.047623   14.255979    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513420    6.039943   14.277323    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504726    4.529008   16.413317    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897694    4.524517   16.421905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201631    5.296574   18.569394    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.803648    5.267750   18.571574    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.132049    6.031625   20.621858    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.493529    6.014182   20.681797    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.532697    0.017484   10.001672    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.817756    2.267302   10.046324    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.140219    3.029113   12.116378    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817012    0.739149   12.116587    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.121599    1.514158   14.261207    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439378    3.774615   14.275598    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505765   -0.000480   16.410027    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817991    2.261565   16.441279    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127997    3.024933   18.578360    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809642    0.739352   18.577653    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.136614    1.496304   20.658749    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.412299    3.749865   20.685979    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.125983    4.504553   10.006409    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438875    5.286971   12.149669    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746105    6.041566   14.278100    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121197    4.529347   16.409050    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432000    5.279297   18.531529    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.743656    6.058467   20.680244    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.091890    2.674452   22.616891    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.897782    3.376953    8.071763    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.076092    4.907212   22.617361    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.939590    1.127474    8.071380    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.866499    5.620780    8.067900    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.035529    0.475682   22.617203    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 13:09:57 -4311.611127  -2.77
iter:   2 13:10:51 -4311.356938  -3.15  -2.51
iter:   3 13:11:38 -4311.318914c -3.74  -2.77
iter:   4 13:12:25 -4311.256994c -4.62  -2.84
iter:   5 13:13:11 -4311.252902c -4.35  -3.22
iter:   6 13:14:00 -4311.251857c -5.53  -3.62
iter:   7 13:14:46 -4311.251593c -5.76  -3.71
iter:   8 13:15:40 -4311.251794c -5.53  -3.79
iter:   9 13:16:31 -4311.251443c -5.79  -3.99
iter:  10 13:17:39 -4311.251418c -6.51  -4.24c
iter:  11 13:18:25 -4311.251405c -7.42c -4.31c

Converged after 11 iterations.

Dipole moment: (-19.556791, -9.632162, -0.001768) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.024382
Potential:     -477.807355
External:        +0.000000
XC:            -4270.557423
Entropy (-ST):   -0.503864
Local:           -0.659077
--------------------------
Free energy:   -4311.503337
Extrapolated:  -4311.251405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.17025    1.14061
  0   317      0.20107    0.98744
  0   318      0.26291    0.68890
  0   319      0.44714    0.15371

  1   316     -0.34772    1.99155
  1   317     -0.22074    1.97025
  1   318     -0.05002    1.84628
  1   319      0.24222    0.78509


Fermi level: 0.19856

No gap

Forces in eV/Ang:
  0 Cu    0.02277    0.00048   -0.00512
  1 Cu   -0.02666   -0.03340    0.02424
  2 Cu   -0.00598   -0.00884    0.01809
  3 Cu    0.00945    0.00507    0.02070
  4 Cu   -0.00808   -0.00841   -0.00322
  5 Cu   -0.00091   -0.00672    0.01846
  6 Cu   -0.00026   -0.01031    0.02394
  7 Cu    0.00740    0.00762    0.01074
  8 Cu   -0.00175    0.01108    0.04723
  9 Cu   -0.00390   -0.00201    0.05835
 10 Cu   -0.02080   -0.01178    0.01337
 11 Cu    0.00449    0.00307    0.06508
 12 Cu   -0.01265    0.00808   -0.01107
 13 Cu    0.00183    0.00149   -0.05618
 14 Cu    0.01456    0.01203   -0.00408
 15 Cu    0.00538   -0.00924   -0.01609
 16 Cu   -0.00037   -0.02260    0.00414
 17 Cu   -0.00410    0.00751    0.00489
 18 Cu    0.00372    0.01082   -0.02088
 19 Cu   -0.00408    0.01055    0.00096
 20 Cu   -0.00945   -0.02792   -0.02919
 21 Cu    0.03103    0.02440   -0.01854
 22 Cu    0.02027   -0.03251    0.03143
 23 Cu   -0.02158   -0.00371    0.01302
 24 Cu    0.01461    0.03606    0.03208
 25 Cu    0.00829    0.00679    0.00240
 26 Cu    0.00470    0.01087   -0.00625
 27 Cu    0.00088   -0.00800    0.00422
 28 Cu    0.01270   -0.01047    0.00995
 29 Cu    0.00382    0.01751    0.00870
 30 Cu    0.00121   -0.01237   -0.04461
 31 Cu   -0.02165   -0.00009   -0.00480
 32 Cu    0.00319   -0.00297   -0.00737
 33 Cu   -0.00261   -0.00995   -0.01221
 34 Cu   -0.02071   -0.00326    0.00640
 35 Cu    0.02711   -0.00680   -0.00353
 36 Cu   -0.01697    0.01593    0.01466
 37 Cu    0.01814   -0.00699   -0.01292
 38 Cu    0.00091    0.01864    0.00137
 39 Cu   -0.00845    0.00041    0.00030
 40 Cu    0.02157   -0.00311    0.00824
 41 Cu   -0.00416    0.00958    0.01803
 42 Cu   -0.00504   -0.01898   -0.00605
 43 Cu   -0.00454   -0.00466   -0.06634
 44 Cu    0.00918    0.00777    0.00774
 45 Cu   -0.00313   -0.01196    0.01097
 46 Cu   -0.01189   -0.00911    0.00055
 47 Cu   -0.00179    0.00308   -0.01764
 48 Cu   -0.01957    0.02013   -0.01042
 49 Cu    0.00782   -0.00391    0.00180
 50 Cu   -0.01222   -0.01261    0.00468
 51 Cu    0.02048    0.01009   -0.01066
 52 Cu    0.00703    0.00537   -0.01993
 53 Cu    0.00313    0.00279   -0.00855
 54 Cl   -0.02273    0.01771    0.06369
 55 Cl    0.01319   -0.01195   -0.09303
 56 Cl    0.00798    0.00317    0.04016
 57 Cl   -0.00461    0.00079   -0.06904
 58 Cl    0.01314   -0.03656   -0.02611
 59 Cl   -0.02795    0.06846   -0.02930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.892765    0.002396   10.053345    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.202611    2.241966    9.998352    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276471   -0.027111   10.007353    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.610789    2.284268   10.001795    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.890474    3.008789   12.112713    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589342    0.754446   12.151504    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517476    3.018743   12.141273    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213563    0.768658   12.116289    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513415    1.509498   14.276863    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819138    3.773194   14.272765    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895816    1.508338   14.278594    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200184    3.777511   14.250961    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896059   -0.007380   16.429152    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200091    2.265797   16.413641    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272645   -0.001357   16.407437    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578929    2.263778   16.409856    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.879384    3.006770   18.568318    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577720    0.749512   18.534425    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500979    3.017868   18.545420    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.206214    0.765018   18.570656    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.488629    1.481211   20.694276    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.818068    3.791592   20.688256    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.901311    1.525449   20.674588    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.200525    3.768529   20.646882    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.532231    4.550472    9.994307    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888681    4.536778   10.039591    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211468    5.297419   12.113759    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813069    5.272633   12.114761    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123318    6.046630   14.257061    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513575    6.040810   14.276393    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505432    4.529240   16.408945    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896004    4.524476   16.423936    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202020    5.295215   18.566651    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.803995    5.267047   18.567711    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.128467    6.030156   20.623201    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.494195    6.012456   20.677815    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.531137    0.018736   10.004454    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.820268    2.265549   10.041752    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.139550    3.030963   12.116676    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815932    0.740165   12.118535    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123249    1.513999   14.259630    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439095    3.774939   14.277135    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505392   -0.001056   16.411549    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819043    2.261346   16.435666    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127841    3.025106   18.577405    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809231    0.740778   18.576872    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.135645    1.494581   20.659626    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.409724    3.749830   20.683874    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.123422    4.505009   10.008169    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440184    5.287000   12.151213    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745454    6.040845   14.280218    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122857    4.530412   16.408377    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431630    5.280440   18.530991    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.742962    6.058638   20.677135    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.096666    2.672564   22.624473    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.894626    3.378219    8.063532    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.077739    4.907593   22.616021    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.938087    1.127350    8.071525    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.859351    5.620179    8.069798    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.048726    0.474814   22.612025    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 13:19:36 -4311.302457  -3.58
iter:   2 13:20:20 -4311.255112  -4.06  -2.90
iter:   3 13:21:12 -4311.255655c -5.11  -3.44
iter:   4 13:21:56 -4311.252623c -5.68  -3.41
iter:   5 13:22:41 -4311.251922c -5.19  -3.62
iter:   6 13:23:25 -4311.251797c -6.22  -4.04c
iter:   7 13:24:08 -4311.251762c -6.57  -4.12c
iter:   8 13:24:57 -4311.251818c -6.46  -4.23c
iter:   9 13:25:41 -4311.251762c -6.42  -4.43c
iter:  10 13:26:26 -4311.251753c -7.10  -4.56c
iter:  11 13:27:10 -4311.251746c -8.29c -4.70c

Converged after 11 iterations.

Dipole moment: (-19.611986, -9.786046, 0.000222) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +437.705748
Potential:     -477.535959
External:        +0.000000
XC:            -4270.487386
Entropy (-ST):   -0.504227
Local:           -0.682036
--------------------------
Free energy:   -4311.503860
Extrapolated:  -4311.251746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.16941    1.13750
  0   317      0.20082    0.98131
  0   318      0.26236    0.68475
  0   319      0.44519    0.15439

  1   316     -0.34996    1.99162
  1   317     -0.22243    1.97031
  1   318     -0.05056    1.84495
  1   319      0.24075    0.78509


Fermi level: 0.19709

No gap

Forces in eV/Ang:
  0 Cu    0.00186    0.00126    0.00758
  1 Cu   -0.01473   -0.01533    0.01544
  2 Cu   -0.00087   -0.00388    0.00426
  3 Cu   -0.00080   -0.00311    0.01300
  4 Cu   -0.00293   -0.00561   -0.00054
  5 Cu   -0.00328   -0.00057    0.00504
  6 Cu   -0.00135   -0.00053    0.01000
  7 Cu    0.00565    0.00415    0.00071
  8 Cu    0.00256    0.00552    0.00977
  9 Cu   -0.00022   -0.00118    0.02239
 10 Cu   -0.00720   -0.00360    0.00314
 11 Cu    0.00478    0.00353    0.01466
 12 Cu   -0.00750    0.00058   -0.00238
 13 Cu   -0.00073   -0.00027   -0.02369
 14 Cu    0.00566    0.00413    0.00645
 15 Cu    0.00061   -0.00629   -0.00220
 16 Cu    0.00171   -0.00850    0.00126
 17 Cu    0.00339    0.00676    0.00694
 18 Cu    0.00311   -0.00082   -0.01178
 19 Cu   -0.00444    0.00600   -0.00413
 20 Cu   -0.00315   -0.00946   -0.02308
 21 Cu    0.01908    0.01269   -0.00908
 22 Cu   -0.00036   -0.02450    0.01665
 23 Cu   -0.00122   -0.00951   -0.00536
 24 Cu    0.00684    0.01354    0.02578
 25 Cu    0.00625    0.00155    0.00763
 26 Cu    0.00609    0.00797   -0.00185
 27 Cu    0.00373   -0.00593    0.00312
 28 Cu    0.00771   -0.00378    0.00010
 29 Cu   -0.00008    0.00708    0.00620
 30 Cu   -0.00314   -0.00673   -0.00835
 31 Cu   -0.00599    0.00120   -0.00560
 32 Cu    0.00194   -0.00171    0.00114
 33 Cu   -0.00342   -0.00523    0.00080
 34 Cu    0.00256   -0.00247   -0.00696
 35 Cu    0.01343    0.00509    0.00618
 36 Cu   -0.00651    0.00041    0.00483
 37 Cu    0.00222    0.00472    0.00849
 38 Cu   -0.00017    0.00680   -0.00161
 39 Cu   -0.00210    0.00136   -0.00375
 40 Cu    0.00623   -0.00277    0.00591
 41 Cu   -0.00082    0.00619    0.00067
 42 Cu    0.00010   -0.00855   -0.00733
 43 Cu   -0.00469   -0.00568   -0.01485
 44 Cu    0.00479    0.00351    0.00262
 45 Cu   -0.00321   -0.00922    0.00316
 46 Cu   -0.00394   -0.00470    0.00004
 47 Cu    0.00730    0.00752   -0.00908
 48 Cu   -0.00048    0.01537   -0.00439
 49 Cu    0.00068   -0.00517   -0.00655
 50 Cu   -0.00525   -0.00596   -0.00902
 51 Cu    0.00658    0.00143   -0.00121
 52 Cu    0.00635   -0.00001   -0.00781
 53 Cu    0.00269    0.00137    0.00454
 54 Cl   -0.03583    0.01954    0.00648
 55 Cl    0.02256   -0.01215   -0.01397
 56 Cl   -0.01394    0.00601    0.00876
 57 Cl    0.01381   -0.00553   -0.01511
 58 Cl    0.04588   -0.01969    0.00237
 59 Cl   -0.08752    0.04191   -0.02420

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.888239    0.002594   10.064288    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.202075    2.240645   10.006537    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276580   -0.026514   10.012018    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.609872    2.284831   10.009395    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.891743    3.009519   12.115040    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589017    0.757038   12.158215    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518534    3.022364   12.139733    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.215021    0.769010   12.113995    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514944    1.510680   14.270579    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819338    3.772647   14.271017    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898458    1.510024   14.280171    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203794    3.776494   14.242650    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896849   -0.011195   16.427923    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199667    2.265216   16.414572    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270824   -0.003575   16.408899    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577190    2.263173   16.409375    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.878029    3.011409   18.558971    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580772    0.748239   18.528365    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.499802    3.012349   18.546864    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.205649    0.761568   18.563313    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.488274    1.478268   20.684188    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.820313    3.792554   20.681190    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.898026    1.523558   20.662172    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.206181    3.766613   20.631702    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.534983    4.553315   10.006157    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888983    4.536316   10.049567    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212626    5.300985   12.116629    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.814892    5.274925   12.119990    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122351    6.048618   14.257435    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512949    6.039274   14.281559    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503580    4.527063   16.415732    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898721    4.524172   16.414798    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200706    5.296951   18.565940    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.802260    5.265604   18.571428    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.135497    6.031050   20.611995    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.496124    6.016406   20.679003    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.533617    0.016574   10.006986    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.817260    2.268149   10.058123    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.141908    3.027080   12.123867    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818558    0.738390   12.120509    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120281    1.513792   14.267753    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439807    3.774654   14.276511    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506202   -0.000839   16.405832    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815297    2.261208   16.444563    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127136    3.022341   18.576318    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809998    0.736533   18.575376    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.139704    1.494339   20.654763    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.413558    3.749624   20.677259    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.127989    4.504595   10.019147    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437991    5.287555   12.155052    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746249    6.041514   14.277723    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119603    4.527460   16.407534    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432213    5.276604   18.523853    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.744433    6.056578   20.673797    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.071476    2.681933   22.604086    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.912570    3.374396    8.085326    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.068238    4.907724   22.609093    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.947332    1.126651    8.080748    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.886378    5.605147    8.078869    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.994665    0.505241   22.605326    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 13:28:19 -4311.356579  -2.90
iter:   2 13:29:14 -4311.310485  -3.64  -2.77
iter:   3 13:30:07 -4311.273786c -4.25  -2.90
iter:   4 13:30:52 -4311.260936c -5.01  -3.06
iter:   5 13:31:38 -4311.258177c -4.19  -3.18
iter:   6 13:32:23 -4311.256251c -5.18  -3.56
iter:   7 13:33:08 -4311.256286c -5.73  -3.76
iter:   8 13:33:53 -4311.256172c -6.02  -3.83
iter:   9 13:34:38 -4311.256208c -6.40  -4.02c
iter:  10 13:35:25 -4311.256166c -6.54  -4.24c
iter:  11 13:36:09 -4311.256171c -7.21  -4.39c
iter:  12 13:36:53 -4311.256165c -7.30  -4.41c
iter:  13 13:37:37 -4311.256161c -7.62c -4.51c

Converged after 13 iterations.

Dipole moment: (-19.395107, -8.942965, 0.000222) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +439.969977
Potential:     -479.309991
External:        +0.000000
XC:            -4271.006007
Entropy (-ST):   -0.502905
Local:           -0.658688
--------------------------
Free energy:   -4311.507613
Extrapolated:  -4311.256161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.17485    1.13584
  0   317      0.20164    1.00274
  0   318      0.26398    0.70051
  0   319      0.45105    0.15332

  1   316     -0.33867    1.99108
  1   317     -0.21648    1.97006
  1   318     -0.04886    1.84975
  1   319      0.25089    0.76116


Fermi level: 0.20219

No gap

Forces in eV/Ang:
  0 Cu    0.02561    0.00262   -0.02468
  1 Cu   -0.02746   -0.03039    0.00600
  2 Cu   -0.00465    0.00155   -0.00394
  3 Cu    0.00106   -0.00201    0.00260
  4 Cu   -0.00703   -0.00702    0.00996
  5 Cu   -0.00029   -0.00954    0.02187
  6 Cu   -0.00227   -0.01310    0.04395
  7 Cu    0.00765    0.00487    0.02960
  8 Cu   -0.00384    0.00639    0.04747
  9 Cu   -0.00208    0.00141    0.05893
 10 Cu   -0.02116   -0.01404    0.00596
 11 Cu   -0.00135    0.00713    0.06948
 12 Cu   -0.01202    0.00823   -0.00672
 13 Cu    0.00062   -0.00233   -0.05634
 14 Cu    0.01381    0.01164   -0.00313
 15 Cu    0.00615   -0.00723   -0.01287
 16 Cu    0.00581   -0.03090    0.00759
 17 Cu   -0.00870    0.00745    0.00909
 18 Cu    0.00738    0.01557   -0.03963
 19 Cu   -0.00527    0.01346   -0.00513
 20 Cu   -0.00824   -0.02946   -0.01836
 21 Cu    0.03612    0.02695   -0.00234
 22 Cu    0.03720   -0.02832    0.04315
 23 Cu   -0.02786   -0.00249    0.04407
 24 Cu    0.01082    0.03178    0.01520
 25 Cu    0.01162    0.00604   -0.02098
 26 Cu    0.00378    0.00413    0.00480
 27 Cu    0.00241   -0.01001    0.01576
 28 Cu    0.01289   -0.01071    0.00563
 29 Cu    0.00536    0.01752    0.00186
 30 Cu    0.00434   -0.00848   -0.04557
 31 Cu   -0.02325   -0.00009    0.00347
 32 Cu    0.00997   -0.00813   -0.00978
 33 Cu   -0.00296   -0.00706   -0.02791
 34 Cu   -0.02498   -0.00648    0.02555
 35 Cu    0.02926   -0.02534   -0.00388
 36 Cu   -0.02185    0.02037    0.00489
 37 Cu    0.02351   -0.00840   -0.04512
 38 Cu   -0.00512    0.02396    0.00552
 39 Cu   -0.01327    0.00611    0.00792
 40 Cu    0.02329   -0.00379   -0.00177
 41 Cu   -0.00432    0.00755    0.01538
 42 Cu   -0.00691   -0.01869    0.00078
 43 Cu    0.00167   -0.00893   -0.07229
 44 Cu    0.00949    0.00649   -0.00057
 45 Cu   -0.00196   -0.00564    0.00403
 46 Cu   -0.02139   -0.00650    0.01853
 47 Cu    0.00488    0.00419   -0.00537
 48 Cu   -0.02684    0.02303   -0.02808
 49 Cu    0.01245   -0.00430    0.00265
 50 Cu   -0.00986   -0.01080    0.00362
 51 Cu    0.02078    0.01191   -0.00447
 52 Cu    0.00791    0.00990   -0.02200
 53 Cu    0.00724   -0.00234    0.00971
 54 Cl   -0.02656    0.02223    0.07960
 55 Cl    0.01517   -0.01483   -0.09480
 56 Cl    0.00248    0.00826    0.02839
 57 Cl    0.00301   -0.00514   -0.04261
 58 Cl    0.02864   -0.03332   -0.01578
 59 Cl   -0.04986    0.06232   -0.02733

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.890171    0.003211   10.063950    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.201260    2.239990   10.006637    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276945   -0.025858   10.013792    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.610333    2.284410   10.011507    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.891809    3.009355   12.116966    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589188    0.756487   12.160636    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518567    3.021655   12.143499    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.215443    0.769595   12.117335    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514736    1.511000   14.274103    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819304    3.772690   14.275424    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896970    1.509085   14.280763    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203651    3.776942   14.247540    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896024   -0.010777   16.427074    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199548    2.264987   16.410372    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271703   -0.002885   16.408545    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577534    2.262632   16.408238    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.878470    3.009344   18.558071    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580217    0.748647   18.527950    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500088    3.013068   18.543466    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.205281    0.762194   18.561629    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.488298    1.476922   20.683195    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.821904    3.792899   20.681334    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.900904    1.521443   20.662236    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.203961    3.766251   20.634010    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.535358    4.554775   10.007256    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.889514    4.537393   10.048929    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.213029    5.300948   12.118335    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.815106    5.274499   12.122490    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123206    6.047908   14.258265    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513243    6.040431   14.281952    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503761    4.526463   16.412397    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897167    4.524020   16.414802    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201013    5.295883   18.563711    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.802200    5.264732   18.568140    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133904    6.030075   20.612222    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.498559    6.014828   20.676650    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.531889    0.017627   10.009076    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.819334    2.267664   10.055822    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.141532    3.028545   12.125707    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817996    0.739196   12.122627    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.121779    1.513539   14.267846    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439491    3.775104   14.277832    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505772   -0.002179   16.405744    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815412    2.260505   16.439584    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127251    3.022271   18.575138    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809792    0.736402   18.574556    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.138781    1.493103   20.655603    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.413714    3.750143   20.674918    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.126262    4.506411   10.019885    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438819    5.287316   12.156238    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745529    6.040760   14.278207    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121002    4.528102   16.407075    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432594    5.277002   18.521357    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.744381    6.055725   20.672439    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.067338    2.684087   22.607343    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.915405    3.373428    8.081356    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.067542    4.908301   22.608596    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.948431    1.126270    8.080562    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.889576    5.599604    8.080721    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.988148    0.515031   22.600370    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 13:38:44 -4311.350329  -3.46
iter:   2 13:39:28 -4311.264166  -3.87  -2.79
iter:   3 13:40:11 -4311.264123c -5.16  -3.45
iter:   4 13:40:54 -4311.262516c -5.71  -3.46
iter:   5 13:41:38 -4311.261606c -5.26  -3.58
iter:   6 13:42:22 -4311.261511c -6.26  -4.00c
iter:   7 13:43:07 -4311.261475c -6.92  -4.12c
iter:   8 13:43:51 -4311.261500c -6.53  -4.20c
iter:   9 13:44:35 -4311.261485c -6.83  -4.40c
iter:  10 13:45:17 -4311.261474c -7.50c -4.56c

Converged after 10 iterations.

Dipole moment: (-19.356254, -8.826044, 0.002648) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +439.555472
Potential:     -478.954166
External:        +0.000000
XC:            -4270.943730
Entropy (-ST):   -0.502964
Local:           -0.667569
--------------------------
Free energy:   -4311.512956
Extrapolated:  -4311.261474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.17401    1.13356
  0   317      0.20155    0.99669
  0   318      0.26375    0.69566
  0   319      0.44886    0.15458

  1   316     -0.33895    1.99099
  1   317     -0.21765    1.97002
  1   318     -0.05089    1.85076
  1   319      0.25090    0.75503


Fermi level: 0.20089

No gap

Forces in eV/Ang:
  0 Cu    0.01253    0.00374   -0.00856
  1 Cu   -0.01150   -0.00841    0.00037
  2 Cu   -0.00353    0.00157   -0.00490
  3 Cu   -0.00080   -0.00026    0.00330
  4 Cu   -0.00351   -0.00028    0.00198
  5 Cu   -0.00080   -0.00672    0.00303
  6 Cu   -0.00015   -0.00797    0.02402
  7 Cu    0.00526    0.00219    0.01652
  8 Cu   -0.00199   -0.00268    0.02462
  9 Cu    0.00152    0.00412    0.02919
 10 Cu   -0.01047   -0.00795    0.00090
 11 Cu   -0.00659    0.00858    0.03678
 12 Cu   -0.00757    0.00541   -0.00034
 13 Cu   -0.00206   -0.00526   -0.02400
 14 Cu    0.00612    0.00514    0.00057
 15 Cu    0.00315   -0.00459   -0.00052
 16 Cu    0.00844   -0.02216    0.01189
 17 Cu   -0.00859    0.00483    0.01346
 18 Cu    0.00538    0.00968   -0.02369
 19 Cu   -0.00275    0.01082    0.00079
 20 Cu    0.00218   -0.01153   -0.01122
 21 Cu    0.01913    0.01074    0.00229
 22 Cu    0.02584   -0.01401    0.02191
 23 Cu   -0.00559   -0.00411    0.02770
 24 Cu   -0.00049    0.00921    0.00743
 25 Cu    0.01039    0.00159   -0.01379
 26 Cu    0.00107   -0.00267   -0.00095
 27 Cu    0.00153   -0.00968    0.00473
 28 Cu    0.00863   -0.00633    0.00278
 29 Cu    0.00208    0.00759    0.00006
 30 Cu    0.00145    0.00033   -0.02054
 31 Cu   -0.01114    0.00074    0.00851
 32 Cu    0.00918   -0.00979    0.00001
 33 Cu   -0.00226   -0.00188   -0.01562
 34 Cu   -0.01053   -0.00879    0.00879
 35 Cu    0.01441   -0.02172   -0.00628
 36 Cu   -0.01184    0.01426    0.00371
 37 Cu    0.00636   -0.00089   -0.02613
 38 Cu   -0.00803    0.01772   -0.00655
 39 Cu   -0.00987    0.00860   -0.00202
 40 Cu    0.01162   -0.00371   -0.00568
 41 Cu   -0.00141    0.00393    0.00655
 42 Cu   -0.00339   -0.00838    0.00480
 43 Cu    0.00652   -0.01083   -0.03542
 44 Cu    0.00570   -0.00034    0.00073
 45 Cu    0.00015    0.00215    0.00241
 46 Cu   -0.01508   -0.00360    0.01522
 47 Cu    0.00243   -0.00025   -0.00560
 48 Cu   -0.01810    0.01141   -0.01370
 49 Cu    0.01148   -0.00482   -0.00521
 50 Cu   -0.00295   -0.00417    0.00419
 51 Cu    0.01131    0.00662    0.00258
 52 Cu    0.00702    0.00711   -0.00353
 53 Cu    0.00868    0.00119    0.00818
 54 Cl   -0.03327    0.02207    0.03827
 55 Cl    0.01895   -0.01463   -0.04285
 56 Cl   -0.01256    0.01093    0.02402
 57 Cl    0.01358   -0.00961   -0.02806
 58 Cl    0.04680   -0.01638   -0.02088
 59 Cl   -0.07981    0.03679   -0.00250

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.892976    0.004106   10.063459    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.200076    2.239038   10.006783    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.277474   -0.024906   10.016368    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.611002    2.283800   10.014575    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.891905    3.009118   12.119763    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589436    0.755688   12.164152    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518615    3.020625   12.148968    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.216056    0.770444   12.122185    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514435    1.511465   14.279222    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819254    3.772753   14.281822    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894808    1.507721   14.281624    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203444    3.777592   14.254641    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894826   -0.010168   16.425842    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199376    2.264654   16.404272    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272981   -0.001883   16.408031    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578035    2.261846   16.406588    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.879110    3.006345   18.556765    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579412    0.749240   18.527346    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500505    3.014112   18.538533    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.204746    0.763104   18.559183    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.488332    1.474966   20.681751    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.824216    3.793402   20.681543    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.905084    1.518372   20.662330    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.200736    3.765727   20.637362    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.535902    4.556895   10.008851    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.890284    4.538956   10.048002    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.213615    5.300895   12.120812    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.815416    5.273880   12.126121    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124448    6.046878   14.259470    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513670    6.042113   14.282524    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504024    4.525593   16.407554    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894911    4.523800   16.414807    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201459    5.294331   18.560474    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.802113    5.263466   18.563363    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131590    6.028660   20.612552    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.502095    6.012535   20.673233    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.529380    0.019157   10.012110    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.822347    2.266960   10.052480    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.140984    3.030673   12.128377    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817180    0.740366   12.125702    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123954    1.513170   14.267982    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439031    3.775759   14.279751    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505148   -0.004125   16.405617    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815579    2.259485   16.432352    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127419    3.022170   18.573423    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809492    0.736211   18.573364    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.137440    1.491308   20.656824    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.413941    3.750895   20.671518    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.123754    4.509050   10.020957    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440022    5.286967   12.157960    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744484    6.039664   14.278910    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123034    4.529034   16.406408    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433147    5.277579   18.517731    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.744304    6.054486   20.670466    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.061329    2.687215   22.612073    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.919522    3.372022    8.075591    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.066531    4.909140   22.607873    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.950027    1.125718    8.080293    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.894219    5.591554    8.083410    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.978684    0.529249   22.593173    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 13:46:26 -4311.456922  -3.13
iter:   2 13:47:10 -4311.270399  -3.53  -2.62
iter:   3 13:47:54 -4311.268282c -5.01  -3.30
iter:   4 13:48:39 -4311.270248c -4.79  -3.37
iter:   5 13:49:23 -4311.266130c -5.26  -3.42
iter:   6 13:50:07 -4311.265748c -5.77  -3.82
iter:   7 13:50:51 -4311.265680c -6.21  -3.95
iter:   8 13:51:35 -4311.265746c -6.36  -4.08c
iter:   9 13:52:19 -4311.265665c -6.45  -4.22c
iter:  10 13:53:03 -4311.265646c -6.92  -4.48c
iter:  11 13:53:47 -4311.265639c -7.44c -4.51c

Converged after 11 iterations.

Dipole moment: (-19.300687, -8.659602, 0.009063) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +439.447532
Potential:     -478.869934
External:        +0.000000
XC:            -4270.923745
Entropy (-ST):   -0.503114
Local:           -0.667935
--------------------------
Free energy:   -4311.517196
Extrapolated:  -4311.265639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.17261    1.13011
  0   317      0.20075    0.99011
  0   318      0.26275    0.69063
  0   319      0.44553    0.15633

  1   316     -0.33968    1.99087
  1   317     -0.21963    1.96999
  1   318     -0.05397    1.85210
  1   319      0.25065    0.74632


Fermi level: 0.19878

No gap

Forces in eV/Ang:
  0 Cu   -0.00354    0.00355    0.00736
  1 Cu    0.00841    0.01792   -0.00755
  2 Cu   -0.00383    0.00277   -0.00827
  3 Cu   -0.00513    0.00484   -0.00085
  4 Cu    0.00065    0.00662   -0.00429
  5 Cu   -0.00086   -0.00249   -0.01987
  6 Cu    0.00197   -0.00127   -0.00056
  7 Cu   -0.00007   -0.00350    0.00153
  8 Cu    0.00071   -0.01094   -0.00528
  9 Cu    0.00432    0.00516   -0.00865
 10 Cu    0.00356   -0.00035   -0.00704
 11 Cu   -0.01025    0.00763   -0.00371
 12 Cu   -0.00042    0.00011    0.00311
 13 Cu   -0.00405   -0.00716    0.01094
 14 Cu   -0.00462   -0.00491   -0.00072
 15 Cu   -0.00040    0.00073    0.00760
 16 Cu    0.01093   -0.00795    0.01401
 17 Cu   -0.00756   -0.00042    0.01429
 18 Cu    0.00171    0.00263   -0.00648
 19 Cu    0.00020    0.00280    0.00548
 20 Cu    0.01276    0.01236   -0.00014
 21 Cu   -0.00448   -0.01208    0.00684
 22 Cu    0.01360    0.00381    0.00080
 23 Cu    0.01970   -0.00683    0.00988
 24 Cu   -0.01200   -0.01746   -0.00545
 25 Cu    0.00611   -0.00425   -0.00800
 26 Cu   -0.00314   -0.00841   -0.00528
 27 Cu    0.00187   -0.00456   -0.00564
 28 Cu    0.00194   -0.00008    0.00054
 29 Cu   -0.00074   -0.00468   -0.00380
 30 Cu   -0.00101    0.00959    0.00540
 31 Cu    0.00523    0.00047    0.01046
 32 Cu    0.00657   -0.01048    0.01153
 33 Cu    0.00153    0.00501   -0.00136
 34 Cu    0.00730   -0.00835   -0.01006
 35 Cu   -0.00189   -0.01748   -0.00787
 36 Cu    0.00165    0.00885    0.00004
 37 Cu   -0.01295    0.00817   -0.00817
 38 Cu   -0.00977    0.00655   -0.01710
 39 Cu   -0.00330    0.00956   -0.01254
 40 Cu   -0.00342   -0.00223   -0.00978
 41 Cu    0.00187   -0.00150   -0.00386
 42 Cu    0.00123    0.00523    0.00570
 43 Cu    0.01105   -0.01012    0.00651
 44 Cu    0.00147   -0.00658    0.00001
 45 Cu    0.00355    0.00785   -0.00018
 46 Cu   -0.00358    0.00136    0.01053
 47 Cu    0.00498   -0.00656   -0.00217
 48 Cu   -0.00790   -0.00542   -0.00175
 49 Cu    0.00878   -0.00339   -0.01558
 50 Cu    0.00579    0.00496    0.00421
 51 Cu   -0.00268   -0.00163    0.00701
 52 Cu    0.00368    0.00320    0.01586
 53 Cu    0.00992   -0.00022    0.00599
 54 Cl   -0.03768    0.02236   -0.00271
 55 Cl    0.02161   -0.01477    0.01394
 56 Cl   -0.01438    0.00809    0.02259
 57 Cl    0.01439   -0.00837   -0.01036
 58 Cl    0.05761   -0.00736   -0.02328
 59 Cl   -0.09546    0.02347    0.02649

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.893317    0.005824   10.070181    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.198604    2.238387   10.011576    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.277902   -0.021951   10.020846    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.609924    2.283400   10.022852    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.893227    3.010171   12.125790    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589474    0.756124   12.172480    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519483    3.021630   12.156253    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.217913    0.771361   12.128341    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515094    1.511730   14.281191    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819786    3.773098   14.288519    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894139    1.506887   14.283020    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204622    3.778613   14.258395    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893804   -0.012148   16.423658    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198415    2.262870   16.397650    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272872   -0.002760   16.408159    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577509    2.260494   16.404719    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880499    3.004618   18.549075    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579395    0.748994   18.523290    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500667    3.011998   18.531265    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.203651    0.762116   18.550344    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.489525    1.471056   20.672539    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.829080    3.793762   20.677717    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.910821    1.513143   20.654413    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.202096    3.763148   20.633272    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.537406    4.560258   10.018499    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.892455    4.540088   10.051978    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.214785    5.302228   12.126523    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817408    5.274273   12.135247    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125603    6.046917   14.261387    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513889    6.042848   14.286479    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503116    4.523875   16.406285    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894236    4.523297   16.409247    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202030    5.292194   18.556239    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.800936    5.261249   18.558498    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133999    6.026588   20.605108    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.508820    6.009935   20.669409    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.527422    0.020632   10.016925    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.823276    2.268534   10.057328    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.140658    3.031503   12.136438    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817523    0.741881   12.130878    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124550    1.512267   14.272973    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439071    3.776197   14.281588    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504846   -0.006135   16.402052    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814367    2.256846   16.429038    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127144    3.019157   18.569708    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810271    0.733932   18.570205    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.137530    1.489270   20.656755    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.418447    3.751442   20.662772    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.122408    4.511989   10.028881    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441279    5.286595   12.161937    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744352    6.039314   14.278626    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123142    4.528104   16.405765    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434774    5.276072   18.508575    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.746468    6.050370   20.667145    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.030891    2.700979   22.605110    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.940408    3.365439    8.083343    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.057441    4.911202   22.605976    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.960044    1.123665    8.083854    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.926631    5.569061    8.089311    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.916277    0.573155   22.583271    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 13:54:58 -4311.889027  -2.61
iter:   2 13:55:48 -4311.298350  -2.99  -2.37
iter:   3 13:56:31 -4311.301962  -4.19  -3.06
iter:   4 13:57:27 -4311.281019c -4.88  -3.03
iter:   5 13:58:21 -4311.278261c -4.50  -3.23
iter:   6 13:59:14 -4311.277565c -5.58  -3.65
iter:   7 14:00:14 -4311.277362c -6.02  -3.64
iter:   8 14:01:12 -4311.277460c -5.70  -3.78
iter:   9 14:02:07 -4311.277397c -5.95  -3.97
iter:  10 14:02:52 -4311.277346c -6.88  -4.12c
iter:  11 14:03:37 -4311.277303c -6.91  -4.17c
iter:  12 14:04:22 -4311.277277c -6.79  -4.24c
iter:  13 14:05:07 -4311.277254c -7.08  -4.36c
iter:  14 14:05:51 -4311.277250c -7.89c -4.78c

Converged after 14 iterations.

Dipole moment: (-19.118571, -7.902917, 0.010689) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +440.589997
Potential:     -479.788410
External:        +0.000000
XC:            -4271.170264
Entropy (-ST):   -0.503305
Local:           -0.656920
--------------------------
Free energy:   -4311.528903
Extrapolated:  -4311.277250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.17146    1.12620
  0   317      0.19867    0.99081
  0   318      0.26015    0.69358
  0   319      0.44079    0.16040

  1   316     -0.33538    1.99028
  1   317     -0.22045    1.96965
  1   318     -0.06102    1.85893
  1   319      0.25464    0.71874


Fermi level: 0.19683

No gap

Forces in eV/Ang:
  0 Cu   -0.00560    0.00224    0.01748
  1 Cu    0.01664    0.03129   -0.00314
  2 Cu   -0.00654    0.00244   -0.00281
  3 Cu   -0.00497    0.01260   -0.00276
  4 Cu   -0.00017    0.00732   -0.01670
  5 Cu   -0.00037   -0.00294   -0.03591
  6 Cu    0.00152   -0.00143   -0.01132
  7 Cu   -0.00645   -0.00712   -0.01230
  8 Cu   -0.00008   -0.01127   -0.01074
  9 Cu    0.00281    0.00255   -0.02332
 10 Cu    0.00770    0.00362   -0.01047
 11 Cu   -0.01160    0.00224   -0.01326
 12 Cu    0.00115    0.00208    0.00622
 13 Cu   -0.00117   -0.00435    0.02887
 14 Cu   -0.00647   -0.00954    0.00038
 15 Cu    0.00097    0.00288    0.01222
 16 Cu    0.01100   -0.00011    0.02487
 17 Cu   -0.00910   -0.00829    0.02525
 18 Cu    0.00337    0.00252    0.01090
 19 Cu    0.00601   -0.00648    0.01992
 20 Cu    0.02339    0.02264    0.01013
 21 Cu   -0.01649   -0.03076    0.00586
 22 Cu    0.00284    0.00235    0.00937
 23 Cu    0.03157   -0.00782    0.01573
 24 Cu   -0.01961   -0.02544   -0.01068
 25 Cu   -0.00489   -0.00175   -0.01297
 26 Cu   -0.00685   -0.00819   -0.01732
 27 Cu   -0.00169    0.00272   -0.02085
 28 Cu    0.00031   -0.00091    0.00016
 29 Cu   -0.00081   -0.00998   -0.01182
 30 Cu    0.00021    0.00976    0.01147
 31 Cu    0.00971   -0.00258    0.02247
 32 Cu    0.00114   -0.01169    0.02162
 33 Cu    0.01112    0.00901    0.00806
 34 Cu    0.01101   -0.00792   -0.01557
 35 Cu   -0.00482   -0.00748   -0.00476
 36 Cu    0.00305    0.00435   -0.00084
 37 Cu   -0.02155    0.00928   -0.00893
 38 Cu   -0.00845    0.00109   -0.02934
 39 Cu    0.00123    0.00768   -0.02458
 40 Cu   -0.00704    0.00138   -0.02110
 41 Cu    0.00081   -0.00585   -0.00508
 42 Cu    0.00187    0.00967    0.01677
 43 Cu    0.01325   -0.00454    0.01578
 44 Cu    0.00122   -0.00529    0.00940
 45 Cu    0.00573    0.00916    0.00840
 46 Cu    0.00952    0.00007    0.02016
 47 Cu    0.00592   -0.01488    0.00506
 48 Cu   -0.00245   -0.00491   -0.00693
 49 Cu    0.01068    0.00191   -0.02089
 50 Cu    0.00852    0.01002    0.00777
 51 Cu   -0.00565   -0.00481    0.01211
 52 Cu    0.00277    0.00247    0.03895
 53 Cu    0.01107   -0.00303    0.00313
 54 Cl   -0.04494    0.02789   -0.01319
 55 Cl    0.02580   -0.01950    0.00451
 56 Cl   -0.00670    0.00509    0.00595
 57 Cl    0.00951   -0.00535   -0.01103
 58 Cl    0.06836   -0.02014   -0.01223
 59 Cl   -0.10401    0.03675   -0.01057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.894203    0.010288   10.087654    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194781    2.236693   10.024033    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279017   -0.014269   10.032483    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.607120    2.282358   10.044365    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896663    3.012908   12.141458    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589572    0.757258   12.194126    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521740    3.024240   12.175190    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.222739    0.773746   12.144343    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516808    1.512418   14.286308    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821168    3.773995   14.305925    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892400    1.504721   14.286648    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207683    3.781268   14.268153    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891147   -0.017292   16.417981    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195918    2.258232   16.380438    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272588   -0.005038   16.408491    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.576141    2.256977   16.399860    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.884108    3.000129   18.529088    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579350    0.748357   18.512748    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.501088    3.006504   18.512374    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.200804    0.759549   18.527368    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.492627    1.460893   20.648592    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.841724    3.794700   20.667772    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.925733    1.499550   20.633835    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205633    3.756444   20.622639    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.541317    4.568999   10.043577    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.898098    4.543031   10.062312    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.217829    5.305692   12.141368    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822583    5.275293   12.158968    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128606    6.047019   14.266370    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514458    6.044759   14.296759    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500756    4.519410   16.402988    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892481    4.521992   16.394794    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203516    5.286638   18.545231    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.797878    5.255487   18.545852    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.140262    6.021203   20.585759    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.526302    6.003175   20.659470    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.522335    0.024466   10.029438    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.825688    2.272626   10.069927    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.139809    3.033659   12.157391    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818414    0.745821   12.144334    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126100    1.509918   14.285946    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439175    3.777335   14.286361    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504060   -0.011358   16.392788    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811216    2.249988   16.420425    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126431    3.011325   18.560054    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.812296    0.728008   18.561994    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.137765    1.483972   20.656575    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.430158    3.752863   20.640037    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.118911    4.519630   10.049477    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444544    5.285625   12.172275    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744009    6.038403   14.277887    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123423    4.525686   16.404093    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.439002    5.272156   18.484776    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.752093    6.039669   20.658516    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.951775    2.736754   22.587011    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.994698    3.348328    8.103493    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.033813    4.916560   22.601044    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.986080    1.118329    8.093108    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.010877    5.510595    8.104648    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.754063    0.687279   22.557535    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 14:07:00 -4315.707050  -1.76
iter:   2 14:08:02 -4311.390265  -2.09  -1.93
iter:   3 14:09:23 -4311.339901  -3.79  -2.81
iter:   4 14:10:13 -4311.336280c -4.24  -2.77
iter:   5 14:11:09 -4311.313299c -3.52  -2.80
iter:   6 14:12:17 -4311.302520c -4.48  -3.24
iter:   7 14:13:01 -4311.298742c -4.71  -3.19
iter:   8 14:13:45 -4311.301480c -4.45  -3.36
iter:   9 14:14:36 -4311.301171c -5.29  -3.50
iter:  10 14:15:36 -4311.299037c -5.10  -3.57
iter:  11 14:16:34 -4311.297949c -5.63  -3.61
iter:  12 14:17:31 -4311.297772c -5.89  -3.78
iter:  13 14:18:15 -4311.297673c -6.05  -4.09c
iter:  14 14:19:00 -4311.297651c -6.87  -4.31c
iter:  15 14:19:45 -4311.297661c -6.90  -4.38c
iter:  16 14:20:29 -4311.297663c -7.18  -4.46c
iter:  17 14:21:13 -4311.297669c -7.84c -4.72c

Converged after 17 iterations.

Dipole moment: (-18.900735, -6.245227, 0.016304) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +442.237308
Potential:     -480.985137
External:        +0.000000
XC:            -4271.658182
Entropy (-ST):   -0.504886
Local:           -0.639215
--------------------------
Free energy:   -4311.550112
Extrapolated:  -4311.297669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.16780    1.11324
  0   317      0.19273    0.98911
  0   318      0.24892    0.71617
  0   319      0.42830    0.16980

  1   316     -0.32835    1.98891
  1   317     -0.22382    1.96877
  1   318     -0.08018    1.87491
  1   319      0.26348    0.65069


Fermi level: 0.19055

No gap

Forces in eV/Ang:
  0 Cu   -0.01653    0.00000    0.03495
  1 Cu    0.04221    0.06737   -0.00396
  2 Cu   -0.01091   -0.00249   -0.00013
  3 Cu   -0.00137    0.03073   -0.01461
  4 Cu   -0.00004    0.01252   -0.05328
  5 Cu   -0.00228   -0.00049   -0.09185
  6 Cu    0.00018    0.00120   -0.05257
  7 Cu   -0.02236   -0.01654   -0.05663
  8 Cu   -0.00079   -0.01833   -0.03426
  9 Cu    0.00176   -0.00196   -0.07554
 10 Cu    0.02254    0.01442   -0.01708
 11 Cu   -0.01945   -0.00849   -0.05241
 12 Cu    0.00741    0.00622    0.01076
 13 Cu    0.00358   -0.00019    0.08625
 14 Cu   -0.01529   -0.02272   -0.00251
 15 Cu    0.00234    0.00941    0.02492
 16 Cu    0.01105    0.02471    0.05326
 17 Cu   -0.01173   -0.02791    0.05044
 18 Cu    0.00817   -0.00123    0.05746
 19 Cu    0.02114   -0.02769    0.06392
 20 Cu    0.04345    0.05709    0.04809
 21 Cu   -0.05866   -0.07226    0.01656
 22 Cu   -0.04571   -0.00547    0.04071
 23 Cu    0.07460   -0.01295    0.03741
 24 Cu   -0.03972   -0.05215   -0.03602
 25 Cu   -0.03350    0.00320   -0.03557
 26 Cu   -0.01786   -0.01480   -0.05087
 27 Cu   -0.01147    0.01674   -0.07025
 28 Cu   -0.00522   -0.00070    0.00335
 29 Cu   -0.00280   -0.02679   -0.02928
 30 Cu    0.00260    0.01863    0.03339
 31 Cu    0.02604   -0.00747    0.05148
 32 Cu   -0.01355   -0.01608    0.04784
 33 Cu    0.03379    0.02224    0.04089
 34 Cu    0.02102   -0.00684   -0.01644
 35 Cu   -0.02196    0.03585    0.01734
 36 Cu    0.01044   -0.01438   -0.01663
 37 Cu   -0.05263    0.01615   -0.01529
 38 Cu   -0.00734   -0.01623   -0.06866
 39 Cu    0.01401    0.00604   -0.06004
 40 Cu   -0.02081    0.00899   -0.04876
 41 Cu    0.00045   -0.01653   -0.01053
 42 Cu    0.00659    0.02651    0.03680
 43 Cu    0.02444    0.00636    0.05389
 44 Cu   -0.00233   -0.00726    0.02847
 45 Cu    0.01420    0.02136    0.02308
 46 Cu    0.02193    0.00820    0.02438
 47 Cu    0.00140   -0.03156    0.02960
 48 Cu    0.01757   -0.00514   -0.02500
 49 Cu    0.01307    0.01386   -0.04085
 50 Cu    0.01828    0.02438    0.02126
 51 Cu   -0.01724   -0.01402    0.01769
 52 Cu    0.00286   -0.00282    0.10458
 53 Cu    0.01033   -0.00481    0.00562
 54 Cl   -0.08381    0.05499   -0.06623
 55 Cl    0.04342   -0.03772    0.03280
 56 Cl   -0.02200    0.01920   -0.04021
 57 Cl    0.01969   -0.01554    0.01983
 58 Cl    0.10661   -0.03185    0.03730
 59 Cl   -0.09838    0.01860   -0.07139

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895089    0.014752   10.105127    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.190957    2.234999   10.036491    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.280131   -0.006587   10.044121    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.604317    2.281317   10.065878    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900100    3.015646   12.157125    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589670    0.758392   12.215772    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.523996    3.026850   12.194127    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.227565    0.776131   12.160344    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518522    1.513107   14.291425    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822550    3.774892   14.323331    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890661    1.502555   14.290277    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.210743    3.783923   14.277911    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888490   -0.022437   16.412304    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193421    2.253593   16.363226    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272305   -0.007316   16.408823    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.574773    2.253461   16.395002    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887716    2.995640   18.509100    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579304    0.747719   18.502206    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.501509    3.001010   18.493482    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.197958    0.756982   18.504392    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.495729    1.450730   20.624646    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.854369    3.795637   20.657827    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.940645    1.485958   20.613258    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.209169    3.749740   20.612006    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.545227    4.577740   10.068655    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.903742    4.545973   10.072646    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.220872    5.309156   12.156212    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.827759    5.276314   12.182689    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131609    6.047121   14.271353    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515026    6.046670   14.307039    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.498396    4.514945   16.399691    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890725    4.520686   16.380341    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.205001    5.281082   18.534223    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.794819    5.249725   18.533205    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.146524    6.015818   20.566410    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.543783    5.996415   20.649530    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.517249    0.028300   10.041951    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.828101    2.276717   10.082526    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.138961    3.035815   12.178343    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819305    0.749760   12.157789    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127650    1.507570   14.298919    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439279    3.778474   14.291135    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503274   -0.016582   16.383523    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.808065    2.243130   16.411811    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.125717    3.003494   18.550399    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.814320    0.722084   18.553783    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.137999    1.478674   20.656394    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.441869    3.754284   20.617302    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.115414    4.527270   10.070073    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447810    5.284656   12.182613    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743666    6.037492   14.277147    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123703    4.523268   16.402422    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443230    5.268239   18.460976    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.757718    6.028968   20.649886    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.872659    2.772530   22.568912    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.048988    3.331218    8.123642    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.010185    4.921919   22.596111    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.012116    1.112992    8.102363    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.095124    5.452128    8.119985    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.591849    0.801404   22.531799    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 14:22:22 -4315.667694  -1.76
iter:   2 14:23:06 -4311.367551  -2.09  -1.93
iter:   3 14:23:49 -4311.318800  -3.83  -2.81
iter:   4 14:24:35 -4311.332774c -3.79  -2.78
iter:   5 14:25:24 -4311.300897c -3.72  -2.83
iter:   6 14:26:14 -4311.286712c -4.52  -3.20
iter:   7 14:27:00 -4311.282781c -4.61  -3.19
iter:   8 14:27:46 -4311.285712c -4.47  -3.37
iter:   9 14:28:31 -4311.286173c -5.23  -3.51
iter:  10 14:29:17 -4311.283309c -5.22  -3.56
iter:  11 14:30:02 -4311.282095c -5.47  -3.60
iter:  12 14:30:48 -4311.281977c -6.00  -3.70
iter:  13 14:31:41 -4311.281630c -5.58  -3.90
iter:  14 14:32:34 -4311.281589c -6.85  -4.27c
iter:  15 14:33:33 -4311.281601c -6.59  -4.32c
iter:  16 14:34:22 -4311.281626c -6.81  -4.44c
iter:  17 14:35:07 -4311.281607c -7.37  -4.50c
iter:  18 14:36:03 -4311.281599c -7.82c -4.76c

Converged after 18 iterations.

Dipole moment: (-19.340832, -5.091636, 0.019130) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +444.876129
Potential:     -483.027231
External:        +0.000000
XC:            -4272.254452
Entropy (-ST):   -0.507477
Local:           -0.622307
--------------------------
Free energy:   -4311.535337
Extrapolated:  -4311.281599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.16284    1.10207
  0   317      0.18774    0.97793
  0   318      0.23329    0.75528
  0   319      0.41658    0.17693

  1   316     -0.32656    1.98787
  1   317     -0.22814    1.96786
  1   318     -0.09958    1.88845
  1   319      0.27027    0.59076


Fermi level: 0.18333

No gap

Forces in eV/Ang:
  0 Cu   -0.02238   -0.00483    0.04719
  1 Cu    0.06885    0.10644   -0.00533
  2 Cu   -0.01609   -0.00372    0.00365
  3 Cu   -0.00152    0.04674   -0.02488
  4 Cu    0.00009    0.01761   -0.08650
  5 Cu   -0.00378    0.00035   -0.14617
  6 Cu    0.00063    0.00416   -0.08892
  7 Cu   -0.03954   -0.02647   -0.09658
  8 Cu   -0.00067   -0.02723   -0.05991
  9 Cu    0.00169   -0.00561   -0.13175
 10 Cu    0.03774    0.02457   -0.02437
 11 Cu   -0.02684   -0.01780   -0.09532
 12 Cu    0.01485    0.01001    0.02162
 13 Cu    0.00760    0.00349    0.15355
 14 Cu   -0.02503   -0.03765   -0.00195
 15 Cu    0.00542    0.01691    0.04268
 16 Cu    0.01112    0.04993    0.07895
 17 Cu   -0.01338   -0.04722    0.07732
 18 Cu    0.01189   -0.00621    0.10190
 19 Cu    0.04023   -0.05198    0.09668
 20 Cu    0.06395    0.09820    0.08574
 21 Cu   -0.10455   -0.11839    0.02783
 22 Cu   -0.11292   -0.01711    0.07791
 23 Cu    0.10824   -0.01546    0.05985
 24 Cu   -0.06144   -0.08140   -0.06196
 25 Cu   -0.05658    0.00691   -0.05938
 26 Cu   -0.02832   -0.02056   -0.08150
 27 Cu   -0.02242    0.03152   -0.11488
 28 Cu   -0.01205   -0.00002    0.00497
 29 Cu   -0.00558   -0.04529   -0.04893
 30 Cu    0.00347    0.02865    0.06153
 31 Cu    0.04274   -0.01186    0.08611
 32 Cu   -0.02955   -0.02142    0.07279
 33 Cu    0.06076    0.03386    0.06316
 34 Cu    0.02301   -0.00047   -0.00380
 35 Cu   -0.04812    0.09025    0.02968
 36 Cu    0.01682   -0.04035   -0.03352
 37 Cu   -0.07942    0.02165   -0.02282
 38 Cu   -0.00713   -0.03413   -0.10501
 39 Cu    0.02783    0.00532   -0.09324
 40 Cu   -0.03580    0.01595   -0.08007
 41 Cu   -0.00119   -0.02877   -0.01721
 42 Cu    0.01111    0.04370    0.06219
 43 Cu    0.03443    0.01597    0.09666
 44 Cu   -0.00635   -0.00777    0.04161
 45 Cu    0.02160    0.03208    0.03219
 46 Cu   -0.04757    0.05506   -0.07949
 47 Cu    0.00208   -0.04690    0.05098
 48 Cu    0.04231    0.00180   -0.04934
 49 Cu    0.01501    0.02573   -0.05853
 50 Cu    0.02968    0.04008    0.03487
 51 Cu   -0.02855   -0.02210    0.02789
 52 Cu    0.00067   -0.00596    0.17177
 53 Cu    0.01229   -0.01016    0.00639
 54 Cl   -0.09717    0.06553   -0.13364
 55 Cl    0.05136   -0.04709    0.06378
 56 Cl   -0.02354    0.02468   -0.08961
 57 Cl    0.02165   -0.01883    0.04718
 58 Cl    0.12044   -0.02857    0.10313
 59 Cl    0.06130   -0.07613   -0.03701

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.894409    0.011324   10.091709    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.193893    2.236300   10.026925    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279275   -0.012486   10.035185    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.606470    2.282117   10.049358    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.897461    3.013544   12.145094    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589595    0.757521   12.199151    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.522263    3.024846   12.179585    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.223859    0.774300   12.148057    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517206    1.512578   14.287496    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821489    3.774203   14.309965    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891996    1.504218   14.287491    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.208393    3.781884   14.270418    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890530   -0.018486   16.416663    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195338    2.257155   16.376443    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272522   -0.005566   16.408568    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.575824    2.256161   16.398733    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.884945    2.999087   18.524448    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579339    0.748208   18.510301    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.501185    3.005229   18.507989    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.200144    0.758953   18.522035    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.493347    1.458534   20.643034    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.844659    3.794917   20.665464    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.929194    1.496395   20.629059    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.206454    3.754888   20.620171    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.542224    4.571028   10.049398    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.899408    4.543714   10.064710    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.218535    5.306496   12.144813    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.823785    5.275530   12.164474    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129303    6.047043   14.267527    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514590    6.045202   14.299145    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500208    4.518374   16.402223    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892073    4.521689   16.391440    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203861    5.285348   18.542676    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.797168    5.254150   18.542916    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.141715    6.019953   20.581268    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.530359    6.001606   20.657163    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.521155    0.025356   10.032342    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.826248    2.273575   10.072851    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.139612    3.034160   12.162254    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818621    0.746735   12.147457    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126460    1.509373   14.288957    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439199    3.777599   14.287469    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503878   -0.012571   16.390638    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.810485    2.248396   16.418426    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126265    3.009508   18.557813    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.812765    0.726633   18.560088    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.137819    1.482742   20.656533    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432876    3.753193   20.634760    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.118099    4.521403   10.054258    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.445302    5.285400   12.174675    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743929    6.038191   14.277715    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123488    4.525125   16.403705    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.439983    5.271247   18.479251    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.753399    6.037185   20.656513    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.933411    2.745058   22.582810    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.007299    3.344357    8.108170    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.028328    4.917804   22.599899    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.992123    1.117090    8.095256    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.030432    5.497024    8.108208    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.716411    0.713769   22.551562    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 14:37:31 -4313.648736  -2.00
iter:   2 14:38:29 -4311.422209  -2.38  -2.06
iter:   3 14:39:14 -4311.407133  -3.57  -2.73
iter:   4 14:40:16 -4311.315456c -4.31  -2.72
iter:   5 14:41:10 -4311.303596c -3.91  -2.92
iter:   6 14:41:56 -4311.300459c -4.80  -3.32
iter:   7 14:42:42 -4311.299180c -5.06  -3.32
iter:   8 14:43:26 -4311.299777c -4.90  -3.51
iter:   9 14:44:11 -4311.299654c -5.57  -3.72
iter:  10 14:44:57 -4311.299245c -5.77  -3.68
iter:  11 14:45:41 -4311.298602c -5.33  -3.73
iter:  12 14:46:29 -4311.298540c -6.51  -3.91
iter:  13 14:47:23 -4311.298488c -6.40  -3.98
iter:  14 14:48:09 -4311.298448c -6.33  -4.11c
iter:  15 14:48:58 -4311.298433c -6.99  -4.36c
iter:  16 14:49:43 -4311.298428c -7.55c -4.73c

Converged after 16 iterations.

Dipole moment: (-18.929894, -5.933161, 0.017279) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +443.056393
Potential:     -481.662056
External:        +0.000000
XC:            -4271.805965
Entropy (-ST):   -0.505440
Local:           -0.634080
--------------------------
Free energy:   -4311.551148
Extrapolated:  -4311.298428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.16662    1.11006
  0   317      0.19116    0.98779
  0   318      0.24533    0.72430
  0   319      0.42530    0.17164

  1   316     -0.32764    1.98862
  1   317     -0.22497    1.96856
  1   318     -0.08488    1.87824
  1   319      0.26506    0.63584


Fermi level: 0.18872

No gap

Forces in eV/Ang:
  0 Cu   -0.01698   -0.00189    0.03445
  1 Cu    0.04804    0.07591   -0.00812
  2 Cu   -0.01260   -0.00300   -0.00202
  3 Cu   -0.00174    0.03450   -0.02064
  4 Cu   -0.00035    0.01388   -0.06031
  5 Cu   -0.00341    0.00010   -0.10178
  6 Cu    0.00038    0.00166   -0.05878
  7 Cu   -0.02575   -0.01967   -0.06448
  8 Cu   -0.00163   -0.02080   -0.03978
  9 Cu    0.00156   -0.00202   -0.08884
 10 Cu    0.02658    0.01568   -0.01825
 11 Cu   -0.02121   -0.01101   -0.06174
 12 Cu    0.01058    0.00724    0.01405
 13 Cu    0.00481    0.00005    0.10347
 14 Cu   -0.01692   -0.02619   -0.00120
 15 Cu    0.00396    0.01055    0.03043
 16 Cu    0.01064    0.03105    0.05896
 17 Cu   -0.01197   -0.03262    0.05475
 18 Cu    0.00942   -0.00261    0.06568
 19 Cu    0.02483   -0.03193    0.07011
 20 Cu    0.04923    0.06619    0.06020
 21 Cu   -0.06894   -0.08368    0.02175
 22 Cu   -0.06091   -0.00904    0.05356
 23 Cu    0.08058   -0.01228    0.04127
 24 Cu   -0.04487   -0.05832   -0.04648
 25 Cu   -0.03847    0.00403   -0.04260
 26 Cu   -0.02068   -0.01631   -0.05709
 27 Cu   -0.01359    0.01997   -0.07966
 28 Cu   -0.00788   -0.00023    0.00379
 29 Cu   -0.00227   -0.03110   -0.03401
 30 Cu    0.00343    0.02114    0.04097
 31 Cu    0.02967   -0.00844    0.06093
 32 Cu   -0.01789   -0.01690    0.05255
 33 Cu    0.03874    0.02587    0.04417
 34 Cu    0.01998   -0.00430   -0.01162
 35 Cu   -0.02707    0.05019    0.02590
 36 Cu    0.01146   -0.02040   -0.02455
 37 Cu   -0.05787    0.01656   -0.01841
 38 Cu   -0.00728   -0.02064   -0.07690
 39 Cu    0.01715    0.00567   -0.06683
 40 Cu   -0.02418    0.01062   -0.05660
 41 Cu   -0.00024   -0.01907   -0.01168
 42 Cu    0.00566    0.03027    0.04457
 43 Cu    0.02606    0.00924    0.06471
 44 Cu   -0.00290   -0.00795    0.03115
 45 Cu    0.01647    0.02460    0.02447
 46 Cu    0.01137    0.01658    0.01003
 47 Cu    0.00210   -0.03543    0.03607
 48 Cu    0.02246   -0.00356   -0.03401
 49 Cu    0.01293    0.01738   -0.04259
 50 Cu    0.02060    0.02813    0.02482
 51 Cu   -0.01998   -0.01363    0.02100
 52 Cu    0.00435   -0.00456    0.11750
 53 Cu    0.01110   -0.00616    0.00628
 54 Cl   -0.08036    0.05111   -0.08035
 55 Cl    0.04104   -0.03553    0.03740
 56 Cl   -0.01954    0.01837   -0.05373
 57 Cl    0.01848   -0.01467    0.02572
 58 Cl    0.09709   -0.02296    0.04855
 59 Cl   -0.04278   -0.01631   -0.06900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.892086    0.011627   10.096097    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.195732    2.240358   10.030158    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.277197   -0.013760   10.034298    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.606060    2.286094   10.048901    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.897655    3.014467   12.142000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588829    0.758073   12.193476    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.522165    3.025689   12.177357    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.223152    0.772864   12.143845    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517728    1.511412   14.282989    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821784    3.773906   14.303818    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894225    1.505349   14.285759    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207700    3.781393   14.264035    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890912   -0.018860   16.417677    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195400    2.256733   16.383318    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271161   -0.008076   16.409482    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.575951    2.256263   16.401138    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886158    3.001218   18.527262    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578845    0.745799   18.513684    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.502298    3.004002   18.510440    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.201253    0.756496   18.524166    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.497102    1.461622   20.641503    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.842430    3.789903   20.663490    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.926812    1.494802   20.633113    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.214312    3.752325   20.620868    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.540034    4.568616   10.051670    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.898760    4.543051   10.063118    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.217460    5.306516   12.141735    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.823990    5.276857   12.161282    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129207    6.047144   14.267535    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514404    6.042882   14.297439    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.499804    4.519150   16.406901    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894785    4.520946   16.394307    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203148    5.284350   18.547575    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.798930    5.255515   18.546354    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.144974    6.019477   20.578333    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.529330    6.001788   20.658600    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.523165    0.026891   10.031538    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.820786    2.276474   10.073736    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.139249    3.032589   12.158137    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819974    0.746908   12.142382    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124207    1.509900   14.285958    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439186    3.776587   14.285948    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504398   -0.010734   16.392836    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811570    2.248169   16.425019    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126234    3.008222   18.559960    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.814537    0.726810   18.561970    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.136757    1.485029   20.656550    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434813    3.749404   20.635929    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.118966    4.520551   10.051719    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.446275    5.286502   12.171750    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745391    6.040272   14.278011    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121449    4.523476   16.405878    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.441217    5.270166   18.485583    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.756355    6.037148   20.657942    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.918766    2.753359   22.578419    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.016281    3.339195    8.109198    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.024835    4.919763   22.595113    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.996166    1.115473    8.098195    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.047990    5.488781    8.113158    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.693905    0.725050   22.543337    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 14:50:45 -4311.626721  -2.89
iter:   2 14:51:24 -4311.329135  -3.32  -2.52
iter:   3 14:52:05 -4311.329217c -4.46  -3.14
iter:   4 14:52:46 -4311.318609c -5.12  -3.14
iter:   5 14:53:27 -4311.316217c -4.53  -3.31
iter:   6 14:54:08 -4311.315515c -5.55  -3.70
iter:   7 14:54:49 -4311.315436c -6.64  -3.82
iter:   8 14:55:28 -4311.315518c -5.64  -3.87
iter:   9 14:56:10 -4311.315367c -6.25  -4.11c
iter:  10 14:56:54 -4311.315310c -6.13  -4.24c
iter:  11 14:57:38 -4311.315303c -7.32  -4.38c
iter:  12 14:58:22 -4311.315286c -7.15  -4.44c
iter:  13 14:59:07 -4311.315284c -7.23  -4.51c
iter:  14 14:59:51 -4311.315284c -8.22c -4.73c

Converged after 14 iterations.

Dipole moment: (-19.002279, -5.812542, 0.025306) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +443.538239
Potential:     -482.020236
External:        +0.000000
XC:            -4271.948401
Entropy (-ST):   -0.505681
Local:           -0.632044
--------------------------
Free energy:   -4311.568124
Extrapolated:  -4311.315284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.17485    1.11484
  0   317      0.19984    0.99041
  0   318      0.25285    0.73203
  0   319      0.43353    0.17316

  1   316     -0.31718    1.98848
  1   317     -0.21500    1.96832
  1   318     -0.07790    1.88075
  1   319      0.27572    0.62950


Fermi level: 0.19792

No gap

Forces in eV/Ang:
  0 Cu   -0.00828    0.00098    0.00746
  1 Cu    0.02814    0.05339   -0.01915
  2 Cu   -0.00280    0.00897   -0.00739
  3 Cu   -0.00533    0.01290   -0.02622
  4 Cu   -0.00660    0.00980   -0.04887
  5 Cu   -0.00348    0.00112   -0.06504
  6 Cu    0.00025   -0.00407   -0.04478
  7 Cu   -0.01722   -0.01117   -0.04261
  8 Cu   -0.00557   -0.00851   -0.00965
  9 Cu   -0.00478   -0.00447   -0.04782
 10 Cu    0.01100    0.00730   -0.01142
 11 Cu   -0.01449   -0.01206   -0.01631
 12 Cu    0.00336    0.01012    0.00927
 13 Cu    0.01210    0.00445    0.05829
 14 Cu   -0.00338   -0.01070   -0.00124
 15 Cu    0.00317    0.00212    0.01930
 16 Cu    0.00854    0.00767    0.06335
 17 Cu   -0.00283   -0.02088    0.03746
 18 Cu    0.00642    0.00438    0.05321
 19 Cu    0.01606   -0.01543    0.07398
 20 Cu    0.02595    0.02758    0.05161
 21 Cu   -0.03580   -0.04307    0.01437
 22 Cu   -0.02415   -0.00463    0.01999
 23 Cu    0.04253   -0.00711    0.04742
 24 Cu   -0.03580   -0.03648   -0.05546
 25 Cu   -0.03714    0.01077   -0.04680
 26 Cu   -0.01863   -0.01174   -0.04532
 27 Cu   -0.00921    0.00994   -0.06670
 28 Cu   -0.00192   -0.00461    0.00198
 29 Cu   -0.00020   -0.01406   -0.03036
 30 Cu    0.00864    0.00798    0.01126
 31 Cu    0.00875   -0.00552    0.04339
 32 Cu   -0.00865   -0.01562    0.03801
 33 Cu    0.02878    0.01413    0.03412
 34 Cu    0.00625   -0.00569    0.01217
 35 Cu   -0.00852    0.03616    0.01383
 36 Cu   -0.00835   -0.01916   -0.02110
 37 Cu   -0.03134    0.00700   -0.03302
 38 Cu   -0.00357   -0.00599   -0.06485
 39 Cu    0.00876    0.00503   -0.04607
 40 Cu   -0.00485    0.00640   -0.03876
 41 Cu    0.00094   -0.00950   -0.00419
 42 Cu    0.00385    0.01209    0.03935
 43 Cu    0.01853    0.01187    0.01604
 44 Cu    0.00678   -0.00012    0.02635
 45 Cu    0.01143    0.01376    0.02084
 46 Cu    0.00363    0.01113    0.00002
 47 Cu   -0.00019   -0.02426    0.02850
 48 Cu    0.00425    0.00714   -0.01809
 49 Cu    0.00632    0.01175   -0.02549
 50 Cu    0.00930    0.01255    0.01849
 51 Cu   -0.00319   -0.00511    0.01357
 52 Cu    0.00481   -0.00419    0.07983
 53 Cu    0.00634   -0.00505   -0.00124
 54 Cl   -0.08127    0.05247   -0.03003
 55 Cl    0.04045   -0.03587    0.02620
 56 Cl   -0.01754    0.01544   -0.01525
 57 Cl    0.01614   -0.01303    0.01703
 58 Cl    0.10450   -0.02369    0.01643
 59 Cl   -0.04973   -0.01801   -0.00133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.887443    0.012231   10.104868    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.199408    2.248471   10.036621    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.273040   -0.016308   10.032525    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.605240    2.294046   10.047987    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898044    3.016312   12.135813    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587297    0.759177   12.182132    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521969    3.027374   12.172901    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.221738    0.769994   12.135424    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518772    1.509082   14.273978    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822373    3.773311   14.291527    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898680    1.507608   14.282296    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206314    3.780412   14.251274    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891676   -0.019606   16.419703    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195523    2.255890   16.397064    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268439   -0.013095   16.411309    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.576206    2.256467   16.405947    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888583    3.005479   18.532886    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577857    0.740983   18.520447    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.504522    3.001550   18.515341    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.203471    0.751582   18.528428    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.504610    1.467795   20.638443    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.837974    3.779878   20.659545    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.922050    1.491617   20.641219    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.230023    3.747200   20.622264    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.535654    4.563794   10.056211    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.897465    4.541727   10.059934    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.215310    5.306555   12.135580    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.824402    5.279508   12.154901    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129014    6.047346   14.267551    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514032    6.038242   14.294028    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.498994    4.520702   16.416254    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900208    4.519462   16.400040    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201725    5.282355   18.557368    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.802453    5.258245   18.553227    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.151488    6.018525   20.572467    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.527272    6.002154   20.661473    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.527184    0.029959   10.029930    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.809866    2.282267   10.075506    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.138523    3.029449   12.149907    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822681    0.747254   12.132237    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.119703    1.510954   14.279961    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439161    3.774562   14.282905    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505439   -0.007061   16.397232    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.813739    2.247715   16.438201    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126172    3.005653   18.564252    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.818078    0.727163   18.565731    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.134633    1.489602   20.656583    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.438685    3.741830   20.638267    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.120700    4.518847   10.046642    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448220    5.288704   12.165902    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748312    6.044433   14.278603    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.117372    4.520180   16.410222    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443685    5.268004   18.498242    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.762266    6.037073   20.660800    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.889488    2.769954   22.569639    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.034238    3.328874    8.111253    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.017852    4.923678   22.585546    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.004248    1.112240    8.104070    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.083093    5.472300    8.123056    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.648909    0.747604   22.526893    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 15:01:01 -4312.577863  -2.29
iter:   2 15:01:45 -4311.384670  -2.70  -2.21
iter:   3 15:02:30 -4311.382520  -3.92  -2.86
iter:   4 15:03:15 -4311.341165c -4.56  -2.85
iter:   5 15:04:00 -4311.332258c -3.94  -3.02
iter:   6 15:04:45 -4311.329556c -5.00  -3.40
iter:   7 15:05:30 -4311.328958c -5.32  -3.51
iter:   8 15:06:15 -4311.329709c -5.18  -3.64
iter:   9 15:06:56 -4311.328870c -5.69  -3.80
iter:  10 15:07:40 -4311.328682c -5.47  -3.94
iter:  11 15:08:25 -4311.328640c -6.66  -4.02c
iter:  12 15:09:10 -4311.328502c -6.11  -4.06c
iter:  13 15:09:56 -4311.328498c -7.06  -4.31c
iter:  14 15:10:40 -4311.328485c -7.14  -4.50c
iter:  15 15:11:23 -4311.328489c -7.40c -4.61c

Converged after 15 iterations.

Dipole moment: (-19.168195, -5.585530, 0.041590) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +445.001309
Potential:     -483.174498
External:        +0.000000
XC:            -4272.272545
Entropy (-ST):   -0.506374
Local:           -0.629568
--------------------------
Free energy:   -4311.581676
Extrapolated:  -4311.328489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.18935    1.12674
  0   317      0.21552    0.99658
  0   318      0.26578    0.75066
  0   319      0.44867    0.17601

  1   316     -0.29805    1.98822
  1   317     -0.19604    1.96768
  1   318     -0.06522    1.88542
  1   319      0.29555    0.61704


Fermi level: 0.21484

No gap

Forces in eV/Ang:
  0 Cu    0.00967    0.00544   -0.05871
  1 Cu   -0.01404    0.00609   -0.04976
  2 Cu    0.01723    0.03031   -0.02602
  3 Cu   -0.01037   -0.02984   -0.04522
  4 Cu   -0.01984    0.00093   -0.02278
  5 Cu   -0.00389    0.00439    0.01178
  6 Cu   -0.00016   -0.01607   -0.01279
  7 Cu   -0.00042    0.00492    0.00558
  8 Cu   -0.01504    0.01137    0.04954
  9 Cu   -0.01311   -0.00563    0.03242
 10 Cu   -0.01874   -0.01090    0.00623
 11 Cu   -0.00442   -0.01251    0.07393
 12 Cu   -0.00764    0.01593   -0.00430
 13 Cu    0.02194    0.00941   -0.03089
 14 Cu    0.02442    0.01978   -0.00553
 15 Cu    0.00418   -0.01375   -0.00585
 16 Cu    0.00343   -0.03783    0.06789
 17 Cu    0.01690    0.00232    0.00057
 18 Cu    0.00148    0.01768    0.02393
 19 Cu   -0.00278    0.01663    0.07662
 20 Cu   -0.02040   -0.05216    0.04396
 21 Cu    0.03298    0.03850    0.00762
 22 Cu    0.04908    0.00048   -0.03413
 23 Cu   -0.03818    0.00515    0.06749
 24 Cu   -0.01641    0.01047   -0.08274
 25 Cu   -0.03353    0.02418   -0.06416
 26 Cu   -0.01427   -0.00312   -0.01923
 27 Cu    0.00052   -0.00945   -0.03629
 28 Cu    0.00753   -0.01280    0.00220
 29 Cu    0.00665    0.01921   -0.01875
 30 Cu    0.02007   -0.01386   -0.04824
 31 Cu   -0.03305   -0.00137    0.00601
 32 Cu    0.00943   -0.01433    0.00553
 33 Cu    0.00895   -0.00739    0.01049
 34 Cu   -0.02205   -0.00636    0.07149
 35 Cu    0.03144    0.01097    0.00108
 36 Cu   -0.04885   -0.01661   -0.02446
 37 Cu    0.02336   -0.01232   -0.07166
 38 Cu    0.00374    0.02271   -0.03654
 39 Cu   -0.00828    0.00518   -0.00033
 40 Cu    0.03407   -0.00098   -0.00198
 41 Cu    0.00213    0.00865    0.01357
 42 Cu   -0.00332   -0.02354    0.02370
 43 Cu    0.00608    0.01559   -0.08139
 44 Cu    0.02731    0.01500    0.01542
 45 Cu    0.00170   -0.00659    0.01255
 46 Cu   -0.02102    0.00524   -0.02739
 47 Cu   -0.00503   -0.00062    0.01885
 48 Cu   -0.03386    0.02900    0.00335
 49 Cu   -0.00888    0.00130    0.01220
 50 Cu   -0.01383   -0.01860    0.00980
 51 Cu    0.02958    0.01413   -0.00611
 52 Cu    0.00755   -0.00560    0.00088
 53 Cu   -0.00493   -0.00278   -0.01081
 54 Cl   -0.08807    0.05424    0.05823
 55 Cl    0.04271   -0.03634    0.00189
 56 Cl   -0.02166    0.01422    0.05301
 57 Cl    0.01784   -0.01310   -0.00446
 58 Cl    0.10664   -0.02083   -0.03974
 59 Cl   -0.01596   -0.04292    0.13288

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.886375    0.013155   10.101754    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.198419    2.252560   10.033976    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272827   -0.011158   10.025815    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.600686    2.292568   10.042109    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.897029    3.017917   12.133762    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.585923    0.759803   12.180586    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521587    3.026567   12.172553    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.221423    0.769284   12.135233    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517828    1.508980   14.274698    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821332    3.772985   14.290275    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898864    1.507067   14.281103    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205426    3.779538   14.254311    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890815   -0.018712   16.420248    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197671    2.255408   16.399159    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269373   -0.014018   16.411618    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.576839    2.254750   16.407641    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891890    3.003077   18.538513    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577896    0.739074   18.522393    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506676    3.002253   18.516487    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.204465    0.750995   18.534165    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.508069    1.465580   20.639934    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.841364    3.778763   20.659816    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.926127    1.486354   20.644254    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.234528    3.745208   20.631987    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.531369    4.562722   10.050948    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.895145    4.542717   10.049837    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212978    5.305688   12.133327    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.824836    5.279423   12.151913    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130366    6.046007   14.267784    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514745    6.038162   14.291147    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500598    4.519867   16.415849    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899254    4.518860   16.401883    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202921    5.278631   18.560064    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.804961    5.258370   18.554551    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.152696    6.017018   20.578118    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.533359    6.004858   20.667074    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.521795    0.028052   10.023319    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.807035    2.283831   10.066844    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.137221    3.030658   12.146258    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822771    0.749251   12.130218    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.121400    1.510745   14.278176    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439401    3.774764   14.282808    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505396   -0.008037   16.400951    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815298    2.247703   16.434589    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.128481    3.004830   18.565440    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.820615    0.726950   18.566706    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.129893    1.492841   20.656638    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.444359    3.740978   20.641976    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.117972    4.523598   10.042041    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.449771    5.289363   12.165710    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748683    6.044832   14.279680    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118279    4.520022   16.411947    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.446536    5.266834   18.501214    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.765610    6.032949   20.664742    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.860391    2.787775   22.571448    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.051023    3.317126    8.111104    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.011371    4.928160   22.596106    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.011621    1.108362    8.095989    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.121048    5.461541    8.115478    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.607418    0.758645   22.537939    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 15:12:32 -4311.408782  -3.13
iter:   2 15:13:15 -4311.364599  -3.85  -2.85
iter:   3 15:14:00 -4311.357591c -4.55  -3.14
iter:   4 15:14:45 -4311.349109c -5.08  -3.17
iter:   5 15:15:30 -4311.347543c -4.68  -3.37
iter:   6 15:16:15 -4311.346615c -5.39  -3.64
iter:   7 15:16:58 -4311.346596c -5.86  -3.83
iter:   8 15:17:43 -4311.346514c -6.54  -3.96
iter:   9 15:18:27 -4311.346507c -6.09  -4.06c
iter:  10 15:19:12 -4311.346468c -6.88  -4.31c
iter:  11 15:19:57 -4311.346472c -6.97  -4.37c
iter:  12 15:20:41 -4311.346472c -6.88  -4.43c
iter:  13 15:21:25 -4311.346465c -7.50c -4.55c

Converged after 13 iterations.

Dipole moment: (-19.347795, -5.624241, 0.027375) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +443.491534
Potential:     -481.968556
External:        +0.000000
XC:            -4271.972282
Entropy (-ST):   -0.507892
Local:           -0.643215
--------------------------
Free energy:   -4311.600410
Extrapolated:  -4311.346465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.18601    1.12965
  0   317      0.21603    0.98025
  0   318      0.26242    0.75349
  0   319      0.44161    0.18303

  1   316     -0.30078    1.98822
  1   317     -0.19918    1.96780
  1   318     -0.07467    1.89244
  1   319      0.29500    0.60766


Fermi level: 0.21208

No gap

Forces in eV/Ang:
  0 Cu    0.00556    0.00715   -0.04915
  1 Cu   -0.03204   -0.02193   -0.02343
  2 Cu    0.00487    0.00967   -0.00180
  3 Cu    0.00058   -0.01276   -0.02792
  4 Cu   -0.02015   -0.00385   -0.03629
  5 Cu    0.00135    0.00246    0.00373
  6 Cu   -0.00297   -0.01124   -0.01801
  7 Cu   -0.00059    0.00860   -0.01028
  8 Cu   -0.00894    0.00311    0.04812
  9 Cu   -0.00161   -0.00131    0.03251
 10 Cu   -0.01740   -0.00893    0.01298
 11 Cu   -0.00425   -0.00638    0.06160
 12 Cu    0.00405    0.01056   -0.00511
 13 Cu    0.00928    0.00497   -0.02797
 14 Cu    0.02226    0.01703   -0.00548
 15 Cu    0.00982   -0.00491   -0.00764
 16 Cu   -0.00082   -0.02937    0.05405
 17 Cu    0.02314    0.00279    0.00489
 18 Cu    0.00511    0.01012    0.02499
 19 Cu    0.00022    0.00728    0.05341
 20 Cu   -0.02577   -0.04565    0.05335
 21 Cu    0.02528    0.04131    0.01627
 22 Cu    0.00293   -0.00410    0.00989
 23 Cu   -0.03903    0.00716    0.06496
 24 Cu   -0.00224    0.03887   -0.05141
 25 Cu   -0.04094    0.02943   -0.04414
 26 Cu   -0.00613    0.00065   -0.03471
 27 Cu   -0.00798   -0.00632   -0.03852
 28 Cu   -0.00082   -0.00889    0.00538
 29 Cu    0.00630    0.01533   -0.00916
 30 Cu    0.01515   -0.00480   -0.04371
 31 Cu   -0.02538   -0.00683    0.00417
 32 Cu    0.01568   -0.00918    0.01150
 33 Cu    0.00528   -0.00262    0.01416
 34 Cu   -0.00925   -0.01077    0.07430
 35 Cu    0.01793    0.01740    0.00520
 36 Cu   -0.03753    0.00286    0.00163
 37 Cu    0.02640   -0.01560   -0.05029
 38 Cu    0.00635    0.01864   -0.03900
 39 Cu   -0.01364    0.00131   -0.01526
 40 Cu    0.02701    0.00285    0.00508
 41 Cu   -0.00260    0.00254    0.01408
 42 Cu   -0.00520   -0.01881    0.01492
 43 Cu    0.00629    0.01041   -0.06550
 44 Cu    0.02675    0.01851    0.01074
 45 Cu   -0.00718   -0.00933    0.00877
 46 Cu    0.01210   -0.01081   -0.01867
 47 Cu   -0.00875    0.00361    0.03381
 48 Cu   -0.02326    0.02750   -0.00560
 49 Cu   -0.01544    0.00149   -0.00214
 50 Cu   -0.01280   -0.01720    0.00823
 51 Cu    0.02757    0.01406   -0.01070
 52 Cu    0.00077   -0.00414    0.00598
 53 Cu   -0.01107   -0.00130   -0.00364
 54 Cl   -0.10121    0.06381    0.00794
 55 Cl    0.05694   -0.04538   -0.03215
 56 Cl   -0.03253    0.02248   -0.00273
 57 Cl    0.02480   -0.01838   -0.01359
 58 Cl    0.09961   -0.05160   -0.00004
 59 Cl    0.02936   -0.03186    0.03070

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.883280    0.015832   10.092730    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.195552    2.264407   10.026314    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272208    0.003767   10.006370    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.587489    2.288287   10.025077    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894087    3.022569   12.127819    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.581940    0.761620   12.176104    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.520479    3.024229   12.171544    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.220508    0.767228   12.134681    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515092    1.508685   14.276783    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818315    3.772041   14.286644    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.899399    1.505498   14.277643    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202853    3.777008   14.263110    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888321   -0.016122   16.421827    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203895    2.254014   16.405231    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272080   -0.016692   16.412512    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578672    2.249774   16.412550    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901472    2.996117   18.554819    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578008    0.733541   18.528030    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512920    3.004290   18.519806    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207344    0.749294   18.550791    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.518094    1.459161   20.644253    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.851191    3.775531   20.660605    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.937941    1.471099   20.653050    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.247584    3.739435   20.660165    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.518953    4.559613   10.035697    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888424    4.545588   10.020578    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.206219    5.303175   12.126801    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.826097    5.279177   12.143253    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134283    6.042129   14.268457    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516810    6.037931   14.282798    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505246    4.517450   16.414676    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896488    4.517115   16.407224    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.206387    5.267839   18.567876    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.812228    5.258733   18.558387    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.156194    6.012651   20.594494    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.551000    6.012695   20.683308    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.506177    0.022526   10.004161    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.798829    2.288360   10.041741    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.133445    3.034160   12.135683    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.823030    0.755036   12.124369    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126319    1.510136   14.273001    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440099    3.775349   14.282527    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505270   -0.010865   16.411729    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819816    2.247671   16.424123    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.135173    3.002446   18.568884    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.827968    0.726332   18.569532    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.116158    1.502227   20.656795    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.460804    3.738509   20.652724    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.110066    4.537366   10.028707    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.454266    5.291272   12.165154    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749756    6.045987   14.282800    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120908    4.519567   16.416947    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.454796    5.263441   18.509827    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.775298    6.020997   20.676166    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.776067    2.839422   22.576690    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.099664    3.283080    8.110672    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.992589    4.941148   22.626708    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.032990    1.097126    8.072570    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.231041    5.430361    8.093518    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.487180    0.790640   22.569951    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 15:22:35 -4311.856169  -2.20
iter:   2 15:23:18 -4311.486652  -2.95  -2.40
iter:   3 15:24:02 -4311.454000  -3.71  -2.73
iter:   4 15:24:47 -4311.394776c -4.17  -2.73
iter:   5 15:25:31 -4311.379410c -3.78  -2.91
iter:   6 15:26:15 -4311.372275c -4.53  -3.17
iter:   7 15:26:59 -4311.372055c -4.84  -3.35
iter:   8 15:27:40 -4311.371517c -5.70  -3.51
iter:   9 15:28:22 -4311.371334c -5.10  -3.59
iter:  10 15:29:07 -4311.370911c -5.60  -3.84
iter:  11 15:29:51 -4311.370985c -5.88  -3.97
iter:  12 15:30:36 -4311.371177c -6.16  -4.07c
iter:  13 15:31:21 -4311.370998c -6.92  -4.03c
iter:  14 15:32:06 -4311.370838c -6.19  -4.27c
iter:  15 15:32:51 -4311.370828c -7.24  -4.38c
iter:  16 15:33:37 -4311.370833c -7.19  -4.46c
iter:  17 15:34:22 -4311.370816c -6.82  -4.67c
iter:  18 15:35:07 -4311.370816c -8.49c -4.86c

Converged after 18 iterations.

Dipole moment: (-20.010160, -5.757940, -0.007903) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +439.691921
Potential:     -478.954090
External:        +0.000000
XC:            -4271.189959
Entropy (-ST):   -0.512144
Local:           -0.662616
--------------------------
Free energy:   -4311.626888
Extrapolated:  -4311.370816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.17540    1.13747
  0   317      0.21646    0.93314
  0   318      0.24897    0.77446
  0   319      0.42209    0.20128

  1   316     -0.31122    1.98839
  1   317     -0.21090    1.96865
  1   318     -0.10092    1.90869
  1   319      0.29146    0.58475


Fermi level: 0.20307

No gap

Forces in eV/Ang:
  0 Cu   -0.00301    0.00982   -0.03697
  1 Cu   -0.08780   -0.09742    0.04023
  2 Cu   -0.03270   -0.05132    0.05701
  3 Cu    0.03152    0.04116    0.01247
  4 Cu   -0.01932   -0.01451   -0.06928
  5 Cu    0.01101   -0.00058   -0.02279
  6 Cu   -0.01504    0.00641   -0.03263
  7 Cu   -0.00090    0.01501   -0.05650
  8 Cu    0.00863   -0.01341    0.03231
  9 Cu    0.02398    0.00555    0.02061
 10 Cu   -0.01476   -0.00443    0.02087
 11 Cu    0.00115    0.00647    0.01417
 12 Cu    0.03473   -0.00590   -0.00449
 13 Cu   -0.01968   -0.00365   -0.01476
 14 Cu    0.01597    0.00748   -0.00132
 15 Cu    0.02469    0.01731   -0.01131
 16 Cu   -0.01226   -0.00476    0.02559
 17 Cu    0.03880    0.00281    0.01991
 18 Cu    0.01748   -0.01470    0.02499
 19 Cu    0.00988   -0.02009   -0.00980
 20 Cu   -0.03869   -0.02647    0.07987
 21 Cu    0.00725    0.04854    0.04212
 22 Cu   -0.10595    0.00407    0.08768
 23 Cu   -0.04607    0.01377    0.05503
 24 Cu    0.03369    0.12001    0.02609
 25 Cu   -0.04821    0.03342    0.00150
 26 Cu    0.01444    0.01045   -0.07121
 27 Cu   -0.02973    0.00348   -0.04594
 28 Cu   -0.02067    0.00172    0.00820
 29 Cu    0.00429    0.00695    0.00507
 30 Cu    0.00273    0.01515   -0.02520
 31 Cu   -0.00329   -0.01992    0.00554
 32 Cu    0.03036    0.00950    0.03173
 33 Cu   -0.00383    0.01152    0.02659
 34 Cu    0.02638   -0.02317    0.08447
 35 Cu   -0.02470    0.02991    0.00960
 36 Cu   -0.01118    0.05934    0.06510
 37 Cu    0.03424   -0.02193   -0.00436
 38 Cu    0.01547    0.00385   -0.04904
 39 Cu   -0.02355   -0.01275   -0.05525
 40 Cu    0.00855    0.01132    0.01379
 41 Cu   -0.01331   -0.01079    0.00605
 42 Cu   -0.00773   -0.00716   -0.00340
 43 Cu    0.00343   -0.00037   -0.01460
 44 Cu    0.02650    0.02561   -0.00025
 45 Cu   -0.02692   -0.02019   -0.00189
 46 Cu    0.09818   -0.04888   -0.00318
 47 Cu   -0.02147    0.00684    0.07305
 48 Cu    0.00100    0.01530   -0.02279
 49 Cu   -0.03468    0.00404   -0.04422
 50 Cu   -0.01097   -0.01429   -0.00733
 51 Cu    0.02158    0.01301   -0.01938
 52 Cu   -0.01376   -0.00178    0.02076
 53 Cu   -0.02167    0.00873    0.01661
 54 Cl   -0.10534    0.06693   -0.06000
 55 Cl    0.08885   -0.06079   -0.11259
 56 Cl   -0.05419    0.02638   -0.12127
 57 Cl    0.04057   -0.02210   -0.01576
 58 Cl    0.07786   -0.08963    0.07248
 59 Cl    0.12272   -0.05455   -0.09976

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.880160    0.018629   10.078239    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.186868    2.266982   10.021408    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.267107    0.005989    9.995836    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.583103    2.292308   10.008711    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.889061    3.024621   12.112001    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.579931    0.762884   12.163546    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517754    3.022423   12.162997    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.218664    0.766461   12.125111    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513554    1.506057   14.279212    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818329    3.771629   14.279099    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.899257    1.504562   14.275048    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199394    3.775179   14.266558    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890961   -0.013362   16.424472    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.207192    2.253531   16.415311    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275614   -0.017876   16.412955    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583129    2.248614   16.417245    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.907013    2.990980   18.576185    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581772    0.729111   18.536755    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519299    3.005857   18.529022    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211379    0.746436   18.567924    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.522775    1.455856   20.662285    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.854389    3.774769   20.667922    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.934190    1.465695   20.672244    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.253566    3.737455   20.691315    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510366    4.565678   10.020091    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.877686    4.550356    9.995025    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201206    5.300790   12.110752    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822802    5.278992   12.126213    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134271    6.039270   14.268505    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518493    6.037241   14.272831    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509680    4.518998   16.413152    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895330    4.513704   16.417565    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.212280    5.261433   18.580810    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818032    5.261872   18.566305    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.160263    6.007099   20.620018    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.555805    6.019039   20.695338    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.495875    0.027313    9.995660    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.794105    2.289592   10.017762    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132211    3.036880   12.116035    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.820470    0.757422   12.110146    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129854    1.511528   14.265178    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439249    3.774198   14.280917    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504796   -0.011681   16.423703    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825292    2.249038   16.419146    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.143213    3.004582   18.573637    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.830804    0.725700   18.573276    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.114279    1.506212   20.656005    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.466460    3.734071   20.673119    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.103198    4.545155   10.012354    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.453512    5.293666   12.157660    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749802    6.045969   14.284937    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124614    4.520846   16.420258    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.458651    5.261394   18.525676    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.780270    6.017201   20.686950    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.718574    2.878332   22.580331    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.133848    3.254213    8.092250    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.978139    4.953114   22.633491    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.047659    1.087092    8.055999    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.303306    5.407614    8.085534    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.450333    0.784730   22.584974    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 15:36:17 -4313.735304  -2.03
iter:   2 15:37:02 -4311.528813  -2.36  -2.06
iter:   3 15:37:48 -4311.515005  -3.55  -2.72
iter:   4 15:38:33 -4311.415667c -4.34  -2.70
iter:   5 15:39:18 -4311.403538c -3.79  -2.89
iter:   6 15:40:02 -4311.400103c -4.74  -3.28
iter:   7 15:40:46 -4311.398031c -5.02  -3.32
iter:   8 15:41:31 -4311.397636c -5.42  -3.48
iter:   9 15:42:16 -4311.397818c -5.62  -3.59
iter:  10 15:43:02 -4311.398020c -5.55  -3.71
iter:  11 15:43:47 -4311.397366c -5.95  -3.71
iter:  12 15:44:32 -4311.397229c -6.44  -3.87
iter:  13 15:45:17 -4311.397185c -6.43  -4.00
iter:  14 15:46:02 -4311.397173c -6.44  -4.18c
iter:  15 15:46:48 -4311.397171c -7.03  -4.47c
iter:  16 15:47:33 -4311.397176c -7.54c -4.75c

Converged after 16 iterations.

Dipole moment: (-20.235618, -6.364197, 0.006636) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +436.816459
Potential:     -476.672782
External:        +0.000000
XC:            -4270.600217
Entropy (-ST):   -0.514140
Local:           -0.683565
--------------------------
Free energy:   -4311.654246
Extrapolated:  -4311.397176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.18209    1.14227
  0   317      0.23079    0.90004
  0   318      0.25451    0.78455
  0   319      0.42492    0.21019

  1   316     -0.30659    1.98873
  1   317     -0.20610    1.96952
  1   318     -0.09966    1.91411
  1   319      0.29944    0.58344


Fermi level: 0.21073

No gap

Forces in eV/Ang:
  0 Cu   -0.01763    0.01071   -0.04122
  1 Cu   -0.05582   -0.06247   -0.00221
  2 Cu   -0.02672   -0.02915    0.04288
  3 Cu    0.01170    0.02385    0.00515
  4 Cu   -0.00765   -0.00375   -0.02759
  5 Cu    0.00863   -0.00042   -0.00593
  6 Cu   -0.01561    0.01556   -0.01999
  7 Cu   -0.01188    0.01296   -0.02111
  8 Cu    0.01592   -0.00903    0.00717
  9 Cu    0.02366    0.00408    0.01314
 10 Cu   -0.00819    0.00062    0.00967
 11 Cu    0.01143    0.01091   -0.01826
 12 Cu    0.03254   -0.01751   -0.00707
 13 Cu   -0.02012   -0.00025   -0.01800
 14 Cu    0.01133    0.00502    0.00619
 15 Cu    0.02001    0.01778   -0.01105
 16 Cu   -0.00438    0.01308    0.00584
 17 Cu    0.03642    0.01374   -0.00238
 18 Cu    0.01602   -0.02845    0.01952
 19 Cu    0.00575   -0.02080   -0.01065
 20 Cu   -0.05086   -0.03124    0.03840
 21 Cu    0.01598    0.05075    0.02439
 22 Cu   -0.07733    0.00659    0.07418
 23 Cu   -0.06555    0.01711   -0.00083
 24 Cu    0.03318    0.06953    0.00351
 25 Cu   -0.01314    0.01731    0.03299
 26 Cu    0.01111    0.00839   -0.03310
 27 Cu   -0.02298    0.01019   -0.00992
 28 Cu   -0.02198    0.01113   -0.00784
 29 Cu   -0.00537    0.00470    0.01310
 30 Cu   -0.00503    0.01063   -0.00524
 31 Cu    0.01313   -0.00892   -0.00317
 32 Cu    0.02145    0.01409    0.02041
 33 Cu   -0.00149    0.00587    0.02958
 34 Cu    0.02028   -0.00139    0.05327
 35 Cu   -0.02736   -0.00534   -0.00250
 36 Cu   -0.00582    0.05203    0.06033
 37 Cu    0.02179   -0.00019    0.00450
 38 Cu    0.00155   -0.00838   -0.01342
 39 Cu   -0.01437   -0.00520   -0.01487
 40 Cu   -0.00724    0.00422    0.01651
 41 Cu   -0.00869   -0.00860   -0.01101
 42 Cu    0.00585   -0.00753   -0.02895
 43 Cu   -0.00575   -0.00502    0.01384
 44 Cu    0.00919    0.01795    0.00148
 45 Cu   -0.02627   -0.01615    0.00617
 46 Cu    0.10373   -0.05936    0.00745
 47 Cu   -0.03837   -0.00503    0.02974
 48 Cu    0.00371    0.01263   -0.02166
 49 Cu   -0.04254   -0.00211   -0.03233
 50 Cu   -0.00894   -0.01530   -0.02814
 51 Cu    0.01347    0.00778   -0.01724
 52 Cu   -0.01344   -0.00147    0.00935
 53 Cu   -0.01162    0.03769   -0.01625
 54 Cl   -0.09018    0.05698   -0.02544
 55 Cl    0.09755   -0.06110   -0.02140
 56 Cl   -0.06834    0.03348   -0.06724
 57 Cl    0.04235   -0.02636    0.02035
 58 Cl    0.05208   -0.08366    0.07873
 59 Cl    0.13757   -0.05076   -0.09474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.877079    0.021391   10.063929    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.178293    2.269525   10.016563    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.262070    0.008183    9.985435    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.578773    2.296280    9.992551    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884099    3.026646   12.096381    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.577946    0.764132   12.151145    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515064    3.020640   12.154556    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.216843    0.765702   12.115662    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512036    1.503462   14.281610    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818343    3.771222   14.271648    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.899116    1.503639   14.272486    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.195979    3.773373   14.269963    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893569   -0.010636   16.427085    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.210447    2.253053   16.425265    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279105   -0.019044   16.413393    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587531    2.247468   16.421881    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.912484    2.985907   18.597283    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585490    0.724737   18.545371    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.525597    3.007403   18.538123    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215363    0.743613   18.584841    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.527398    1.452593   20.680091    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.857547    3.774016   20.675148    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.930486    1.460358   20.691198    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.259473    3.735499   20.722073    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.501886    4.571668   10.004681    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867082    4.555064    9.969794    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.196256    5.298434   12.094904    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819549    5.278809   12.109387    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134260    6.036447   14.268552    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520156    6.036560   14.262989    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.514058    4.520526   16.411647    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894187    4.510336   16.427777    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.218100    5.255108   18.593581    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.823763    5.264971   18.574124    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.164281    6.001617   20.645222    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.560550    6.025304   20.707217    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.485702    0.032041    9.987267    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.789440    2.290808    9.994083    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130993    3.039565   12.096634    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817942    0.759779   12.096101    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133344    1.512902   14.257453    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438409    3.773060   14.279328    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504329   -0.012487   16.435526    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.830699    2.250388   16.414231    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.151151    3.006690   18.578331    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.833604    0.725075   18.576974    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.112423    1.510147   20.655225    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.472045    3.729689   20.693259    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.096415    4.552846    9.996205    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.452768    5.296030   12.150260    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749847    6.045951   14.287048    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128274    4.522110   16.423528    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.462457    5.259372   18.541327    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.785179    6.013453   20.697598    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.661802    2.916754   22.583926    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.167602    3.225708    8.074058    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.963871    4.964930   22.640190    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.062145    1.077184    8.039635    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.374664    5.385153    8.077650    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.413949    0.778895   22.599809    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 15:48:43 -4313.680058  -2.04
iter:   2 15:49:28 -4311.503156  -2.38  -2.07
iter:   3 15:50:13 -4311.488319  -3.67  -2.76
iter:   4 15:50:58 -4311.420541c -4.45  -2.75
iter:   5 15:51:43 -4311.409157c -3.78  -2.89
iter:   6 15:52:28 -4311.405271c -4.76  -3.28
iter:   7 15:53:13 -4311.403197c -4.93  -3.32
iter:   8 15:53:58 -4311.402912c -5.63  -3.50
iter:   9 15:54:42 -4311.403039c -5.54  -3.59
iter:  10 15:55:27 -4311.403072c -5.64  -3.72
iter:  11 15:56:13 -4311.402646c -6.35  -3.75
iter:  12 15:56:58 -4311.402527c -6.51  -3.85
iter:  13 15:57:43 -4311.402500c -6.30  -3.93
iter:  14 15:58:28 -4311.402497c -6.74  -4.08c
iter:  15 15:59:12 -4311.402458c -6.45  -4.29c
iter:  16 15:59:54 -4311.402455c -7.58c -4.68c

Converged after 16 iterations.

Dipole moment: (-20.371065, -6.961451, 0.020533) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +434.392964
Potential:     -474.766326
External:        +0.000000
XC:            -4270.068480
Entropy (-ST):   -0.516162
Local:           -0.702532
--------------------------
Free energy:   -4311.660535
Extrapolated:  -4311.402455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.18868    1.14657
  0   317      0.24304    0.87650
  0   318      0.25997    0.79421
  0   319      0.42899    0.21668

  1   316     -0.30202    1.98905
  1   317     -0.20174    1.97044
  1   318     -0.09767    1.91851
  1   319      0.30606    0.58700


Fermi level: 0.21821

No gap

Forces in eV/Ang:
  0 Cu   -0.03089    0.01103   -0.04636
  1 Cu   -0.02272   -0.03078   -0.04187
  2 Cu   -0.01949   -0.00595    0.03035
  3 Cu   -0.00792    0.00534   -0.00023
  4 Cu    0.00211    0.00675    0.01389
  5 Cu    0.00651   -0.00028    0.01056
  6 Cu   -0.01628    0.02486   -0.00724
  7 Cu   -0.02348    0.01055    0.01367
  8 Cu    0.02222   -0.00520   -0.01601
  9 Cu    0.02365    0.00302    0.00664
 10 Cu   -0.00220    0.00448   -0.00037
 11 Cu    0.02156    0.01504   -0.04695
 12 Cu    0.03034   -0.02902   -0.01035
 13 Cu   -0.02093    0.00259   -0.02156
 14 Cu    0.00686    0.00311    0.01216
 15 Cu    0.01487    0.01818   -0.01205
 16 Cu    0.00243    0.03061   -0.01435
 17 Cu    0.03423    0.02483   -0.02263
 18 Cu    0.01460   -0.04225    0.01350
 19 Cu    0.00150   -0.02183   -0.01317
 20 Cu   -0.06137   -0.03337   -0.00162
 21 Cu    0.02383    0.05166    0.00690
 22 Cu   -0.04943    0.00881    0.05717
 23 Cu   -0.10172    0.03052   -0.07749
 24 Cu    0.03586    0.01976   -0.01502
 25 Cu    0.03599   -0.00844    0.08716
 26 Cu    0.00852    0.00743    0.00361
 27 Cu   -0.01652    0.01743    0.02567
 28 Cu   -0.02293    0.02054   -0.02230
 29 Cu   -0.01414    0.00300    0.02156
 30 Cu   -0.01213    0.00653    0.01298
 31 Cu    0.02885    0.00193   -0.01240
 32 Cu    0.01224    0.01922    0.00944
 33 Cu    0.00108   -0.00014    0.03143
 34 Cu    0.01421    0.01983    0.02431
 35 Cu   -0.02908   -0.03834   -0.01510
 36 Cu   -0.00097    0.03979    0.05355
 37 Cu    0.01107    0.01969    0.01463
 38 Cu   -0.01161   -0.02021    0.02200
 39 Cu   -0.00494    0.00190    0.02385
 40 Cu   -0.02228   -0.00313    0.02003
 41 Cu   -0.00430   -0.00619   -0.02627
 42 Cu    0.01847   -0.00800   -0.05446
 43 Cu   -0.01396   -0.00993    0.03941
 44 Cu   -0.00696    0.01032    0.00264
 45 Cu   -0.02489   -0.01316    0.01371
 46 Cu    0.11079   -0.06945    0.02225
 47 Cu   -0.05442   -0.01648   -0.01486
 48 Cu    0.00756    0.00989   -0.01643
 49 Cu   -0.05044   -0.00828   -0.02065
 50 Cu   -0.00749   -0.01630   -0.04694
 51 Cu    0.00542    0.00242   -0.01546
 52 Cu   -0.01302   -0.00091   -0.00158
 53 Cu   -0.00200    0.06456   -0.04874
 54 Cl   -0.04735    0.03108    0.02545
 55 Cl    0.10065   -0.05832    0.05484
 56 Cl   -0.08537    0.04095   -0.01722
 57 Cl    0.04584   -0.02979    0.04897
 58 Cl    0.00251   -0.06146    0.05905
 59 Cl    0.15213   -0.04635   -0.09933

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.876036    0.021587   10.055676    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.176739    2.263819   10.010297    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.260908    0.002272    9.992659    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.583466    2.297759    9.992278    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883381    3.025544   12.094620    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.579852    0.763573   12.149845    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513582    3.022068   12.149776    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.214160    0.767530   12.114502    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513657    1.503040   14.282035    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820696    3.771417   14.271600    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897862    1.504230   14.273323    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197403    3.774375   14.265614    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897710   -0.012010   16.426409    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208138    2.254961   16.423466    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.280486   -0.016301   16.413346    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.589172    2.250744   16.419757    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.909166    2.989011   18.598653    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.589674    0.728653   18.543018    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.524918    3.005165   18.543087    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215337    0.743409   18.586512    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.517391    1.450930   20.687603    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.855035    3.780859   20.678755    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.921923    1.469748   20.694287    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.242928    3.741977   20.713937    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.506952    4.574404    9.998461    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868639    4.555092    9.980623    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.197709    5.298545   12.092924    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.816118    5.279648   12.107688    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130510    6.038655   14.265976    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518547    6.037519   14.264033    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.513311    4.522462   16.410476    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896044    4.510793   16.428776    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.218982    5.260075   18.594008    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.822576    5.265523   18.577782    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.161994    6.004281   20.650976    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.550199    6.020560   20.700739    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.488675    0.037466    9.996578    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.794510    2.289169    9.995991    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131646    3.037826   12.095439    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816311    0.757803   12.097409    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131570    1.513380   14.257931    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437738    3.772388   14.277125    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505849   -0.012480   16.431167    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.829471    2.251654   16.417862    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.150301    3.010647   18.579414    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.828533    0.725096   18.578741    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.126273    1.501476   20.655197    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.458380    3.728221   20.694094    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.097456    4.548988    9.996780    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.445525    5.295164   12.147599    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748020    6.043102   14.283192    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129851    4.523906   16.420392    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.457928    5.260736   18.543073    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.780290    6.024948   20.689501    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.692649    2.900577   22.591062    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.154590    3.231726    8.072952    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.964805    4.964758   22.629161    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.056177    1.077936    8.051092    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.330807    5.396641    8.087561    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.499273    0.741064   22.590191    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 16:01:00 -4311.582170  -2.78
iter:   2 16:01:44 -4311.558748  -3.35  -2.66
iter:   3 16:02:29 -4311.441213c -3.93  -2.73
iter:   4 16:03:13 -4311.424073c -4.90  -3.04
iter:   5 16:03:57 -4311.421430c -4.24  -3.26
iter:   6 16:04:42 -4311.419356c -5.03  -3.54
iter:   7 16:05:27 -4311.420285c -5.01  -3.68
iter:   8 16:06:13 -4311.419512c -5.99  -3.83
iter:   9 16:06:57 -4311.419205c -5.75  -3.99
iter:  10 16:07:42 -4311.419161c -5.93  -4.12c
iter:  11 16:08:27 -4311.419093c -7.00  -4.21c
iter:  12 16:09:12 -4311.419069c -6.68  -4.33c
iter:  13 16:09:57 -4311.419067c -7.30  -4.55c
iter:  14 16:10:42 -4311.419063c -7.37  -4.71c
iter:  15 16:11:26 -4311.419060c -7.36  -4.80c
iter:  16 16:12:11 -4311.419059c -8.57c -4.95c

Converged after 16 iterations.

Dipole moment: (-19.992703, -7.383588, 0.021781) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +435.004501
Potential:     -475.250873
External:        +0.000000
XC:            -4270.213294
Entropy (-ST):   -0.514435
Local:           -0.702176
--------------------------
Free energy:   -4311.676277
Extrapolated:  -4311.419059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.19828    1.13911
  0   317      0.25080    0.87801
  0   318      0.27207    0.77495
  0   319      0.43982    0.21140

  1   316     -0.29333    1.98898
  1   317     -0.19112    1.96969
  1   318     -0.08316    1.91332
  1   319      0.31176    0.59684


Fermi level: 0.22628

No gap

Forces in eV/Ang:
  0 Cu   -0.02598    0.00741   -0.01644
  1 Cu   -0.00224   -0.00030   -0.02976
  2 Cu   -0.01367    0.00859    0.01922
  3 Cu   -0.01448    0.00420    0.01455
  4 Cu    0.00827    0.00761    0.03012
  5 Cu   -0.00328    0.00306    0.01693
  6 Cu   -0.00867    0.01502   -0.00309
  7 Cu   -0.02401    0.01074    0.02084
  8 Cu    0.01116    0.00531   -0.02451
  9 Cu    0.00640    0.00190    0.00001
 10 Cu    0.00118    0.00708   -0.00565
 11 Cu    0.01794    0.00793   -0.03862
 12 Cu    0.01321   -0.01939   -0.00397
 13 Cu   -0.00416   -0.00106   -0.00980
 14 Cu    0.00190    0.00263    0.01032
 15 Cu    0.00258    0.00868   -0.00544
 16 Cu    0.00991    0.02270   -0.03378
 17 Cu    0.01707    0.01935   -0.03424
 18 Cu    0.00281   -0.02281    0.00121
 19 Cu   -0.01004   -0.00832   -0.01309
 20 Cu   -0.01619    0.01814   -0.00146
 21 Cu   -0.00397   -0.01293    0.01773
 22 Cu    0.00202   -0.00980    0.02899
 23 Cu   -0.02926   -0.00479   -0.04182
 24 Cu    0.01946   -0.00822   -0.00581
 25 Cu    0.02154   -0.00178    0.05658
 26 Cu   -0.00018    0.00321    0.02703
 27 Cu   -0.00658    0.01205    0.02200
 28 Cu   -0.00871    0.01440   -0.02179
 29 Cu   -0.01411    0.00292    0.01608
 30 Cu   -0.00466   -0.00398    0.02480
 31 Cu    0.02373    0.01215   -0.01353
 32 Cu    0.00329    0.01053   -0.02566
 33 Cu    0.00266   -0.00367    0.00467
 34 Cu    0.00458    0.01895   -0.00222
 35 Cu   -0.00273   -0.05133   -0.02597
 36 Cu   -0.00233    0.01169    0.02738
 37 Cu   -0.00806    0.02627    0.01747
 38 Cu   -0.02059   -0.01735    0.03430
 39 Cu    0.00059    0.01029    0.04325
 40 Cu   -0.01685   -0.00935    0.01569
 41 Cu    0.00352    0.00211   -0.02368
 42 Cu    0.01891   -0.00404   -0.03962
 43 Cu   -0.01048   -0.00670    0.03655
 44 Cu   -0.01997   -0.01189    0.00022
 45 Cu    0.00050    0.00580    0.00701
 46 Cu    0.03667   -0.03648    0.02615
 47 Cu   -0.03632    0.00313   -0.02793
 48 Cu    0.00027    0.01395   -0.00965
 49 Cu   -0.02978   -0.00684    0.00155
 50 Cu   -0.00458   -0.01151   -0.03718
 51 Cu   -0.00069   -0.00388   -0.00471
 52 Cu   -0.00376    0.00062   -0.02055
 53 Cu   -0.01156    0.03364   -0.02883
 54 Cl   -0.07392    0.04530   -0.01942
 55 Cl    0.10707   -0.05910    0.03664
 56 Cl   -0.08517    0.04875    0.02273
 57 Cl    0.05112   -0.03625   -0.00089
 58 Cl    0.03975   -0.06590    0.03209
 59 Cl    0.07413    0.00140   -0.04706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.868164    0.032968   10.067160    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.166036    2.251771   10.016935    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.254896    0.000049   10.037438    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.589809    2.307495   10.030490    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.887453    3.030329   12.112509    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583677    0.766241   12.178317    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512142    3.033294   12.164291    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210710    0.776693   12.133767    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.522446    1.502437   14.286234    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.830262    3.772372   14.293923    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893941    1.504257   14.280016    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207793    3.780043   14.260669    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.907270   -0.027061   16.414455    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198626    2.251862   16.397221    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.283921   -0.015982   16.415711    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.592998    2.253870   16.407634    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.909693    2.994150   18.571811    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.604972    0.734884   18.518254    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.526798    2.984265   18.531041    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212033    0.731621   18.557379    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.498762    1.430629   20.667780    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.867899    3.792757   20.669505    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.921187    1.466069   20.672941    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.210817    3.743378   20.675504    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.525507    4.597263   10.025363    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.878684    4.563530   10.028076    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204079    5.305573   12.108927    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.814224    5.288410   12.138966    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124145    6.045731   14.266737    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513746    6.040892   14.282805    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507590    4.519396   16.408361    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.903395    4.508459   16.409541    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.223831    5.261685   18.581117    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819008    5.257815   18.573105    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.172629    6.001590   20.632929    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.553715    5.992918   20.662951    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.486440    0.063633   10.048813    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.804651    2.298741   10.022627    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130046    3.032735   12.124026    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815558    0.761012   12.120954    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126011    1.510940   14.279495    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436060    3.770948   14.276039    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511450   -0.021001   16.404029    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821436    2.243608   16.422336    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.146465    3.004747   18.569690    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.821404    0.714332   18.573490    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.169111    1.466273   20.654075    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.439747    3.719314   20.655652    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.093216    4.555631   10.032886    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.427862    5.293628   12.155875    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743054    6.034425   14.269003    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.133608    4.521902   16.410695    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.455016    5.253968   18.514445    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.779870    6.040051   20.646929    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.580601    2.951475   22.568688    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.258017    3.194279    8.109404    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.902645    4.986102   22.578050    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.105234    1.060859    8.108829    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.416352    5.286926    8.161735    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.405681    0.868911   22.495123    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 16:13:21 -4315.343667  -1.56
iter:   2 16:14:06 -4312.116500  -2.05  -1.96
iter:   3 16:14:50 -4311.886566  -2.91  -2.36
iter:   4 16:15:35 -4311.454162  -3.54  -2.37
iter:   5 16:16:20 -4311.378641  -3.17  -2.60
iter:   6 16:17:04 -4311.371914c -4.08  -2.95
iter:   7 16:17:49 -4311.364836c -3.91  -3.06
iter:   8 16:18:33 -4311.365516c -4.50  -3.21
iter:   9 16:19:18 -4311.361193c -4.85  -3.44
iter:  10 16:20:03 -4311.359455c -4.83  -3.52
iter:  11 16:20:46 -4311.359857c -5.39  -3.64
iter:  12 16:21:25 -4311.359296c -6.02  -3.74
iter:  13 16:22:11 -4311.359059c -6.23  -3.88
iter:  14 16:23:12 -4311.358977c -6.00  -4.03c
iter:  15 16:24:13 -4311.358966c -6.77  -4.23c
iter:  16 16:25:07 -4311.358942c -6.95  -4.31c
iter:  17 16:25:51 -4311.358958c -7.01  -4.41c
iter:  18 16:26:37 -4311.358960c -7.09  -4.57c
iter:  19 16:27:21 -4311.358950c -7.86c -4.67c

Converged after 19 iterations.

Dipole moment: (-20.934072, -6.600837, 0.034981) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +444.192249
Potential:     -482.433618
External:        +0.000000
XC:            -4272.198714
Entropy (-ST):   -0.514657
Local:           -0.661539
--------------------------
Free energy:   -4311.616278
Extrapolated:  -4311.358950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.23906    1.09485
  0   317      0.27072    0.93694
  0   318      0.28833    0.84995
  0   319      0.47853    0.19872

  1   316     -0.25501    1.98825
  1   317     -0.14716    1.96584
  1   318     -0.05538    1.91661
  1   319      0.36080    0.52728


Fermi level: 0.25809

No gap

Forces in eV/Ang:
  0 Cu    0.01848   -0.01623    0.00574
  1 Cu    0.08848    0.14126   -0.01463
  2 Cu   -0.00125    0.07885   -0.03392
  3 Cu   -0.05078    0.00594    0.02872
  4 Cu    0.01721    0.01730    0.03876
  5 Cu   -0.02414    0.01237   -0.00675
  6 Cu    0.01347   -0.01919   -0.03388
  7 Cu   -0.04307    0.01123    0.01374
  8 Cu   -0.03206    0.02812   -0.05089
  9 Cu   -0.04803    0.00025   -0.05725
 10 Cu    0.02414    0.02523   -0.02241
 11 Cu   -0.00959   -0.02617   -0.00540
 12 Cu   -0.03332    0.02373    0.03083
 13 Cu    0.05475   -0.01288    0.07696
 14 Cu   -0.01941   -0.00882   -0.00518
 15 Cu   -0.03070   -0.01242    0.03059
 16 Cu    0.02374   -0.00804   -0.04361
 17 Cu   -0.04453   -0.01256   -0.02360
 18 Cu   -0.02577    0.04326    0.02715
 19 Cu   -0.00257    0.01407    0.02021
 20 Cu    0.09720    0.21493    0.05153
 21 Cu   -0.15814   -0.20989    0.06021
 22 Cu    0.11961   -0.03704   -0.08083
 23 Cu    0.09324   -0.02911    0.01488
 24 Cu   -0.07367   -0.12703   -0.03801
 25 Cu    0.07914   -0.04890    0.04521
 26 Cu   -0.03777   -0.02369    0.06317
 27 Cu    0.00165    0.00508   -0.03411
 28 Cu    0.02539   -0.00983   -0.01450
 29 Cu   -0.01143   -0.01487   -0.02178
 30 Cu    0.02849   -0.02633    0.06417
 31 Cu    0.00641    0.03431   -0.00382
 32 Cu   -0.02822   -0.02503   -0.10081
 33 Cu    0.04944   -0.01836   -0.07655
 34 Cu   -0.05465    0.01371    0.02345
 35 Cu    0.02723    0.01856    0.00519
 36 Cu   -0.01195   -0.14175   -0.10199
 37 Cu   -0.05566    0.01618   -0.01398
 38 Cu   -0.04145   -0.00421    0.01910
 39 Cu    0.01589    0.03796    0.05804
 40 Cu   -0.00127   -0.01752   -0.01140
 41 Cu    0.02780    0.01156   -0.00742
 42 Cu    0.02206    0.01971    0.04362
 43 Cu    0.01724    0.01491    0.03056
 44 Cu   -0.04495   -0.07820   -0.01529
 45 Cu    0.08050    0.07994   -0.03308
 46 Cu   -0.57128    0.28752   -0.59108
 47 Cu    0.04773    0.05619   -0.01746
 48 Cu    0.01134    0.04819   -0.00414
 49 Cu    0.03672    0.00970    0.05597
 50 Cu    0.01944    0.01610    0.02681
 51 Cu   -0.01639   -0.02909    0.03376
 52 Cu    0.00969    0.00687   -0.00841
 53 Cu   -0.03288   -0.10520    0.05951
 54 Cl    0.00052    0.00456   -0.11212
 55 Cl    0.09795   -0.05985    0.06331
 56 Cl   -0.08367    0.08736    0.07407
 57 Cl    0.05694   -0.06862   -0.10000
 58 Cl   -0.01093    0.05142   -0.12109
 59 Cl    0.38801   -0.24832    0.76170

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.873738    0.024910   10.059029    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.173614    2.260301   10.012235    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.259153    0.001623   10.005733    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585318    2.300602   10.003435    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884570    3.026942   12.099843    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.580969    0.764352   12.158158    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513162    3.025346   12.154014    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213153    0.770205   12.120127    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516223    1.502864   14.283261    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823489    3.771696   14.278118    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896717    1.504238   14.275277    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200436    3.776030   14.264170    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.900501   -0.016404   16.422919    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205361    2.254056   16.415803    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.281489   -0.016208   16.414037    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.590289    2.251657   16.416218    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.909320    2.990512   18.590816    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594141    0.730472   18.535788    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.525467    2.999063   18.539570    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.214372    0.739967   18.578006    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.511952    1.445002   20.681815    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.858791    3.784333   20.676054    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.921708    1.468674   20.688055    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.233552    3.742386   20.702716    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512370    4.581078   10.006316    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.871572    4.557556    9.994478    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.199569    5.300597   12.097597    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.815565    5.282206   12.116820    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128651    6.040721   14.266198    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517145    6.038503   14.269514    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511641    4.521567   16.409858    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898190    4.510111   16.423160    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.220398    5.260545   18.590244    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.821534    5.263273   18.576416    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.165099    6.003496   20.645707    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.551225    6.012489   20.689706    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.488022    0.045106   10.011829    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.797471    2.291964   10.003768    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131179    3.036339   12.103785    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816091    0.758740   12.104283    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129947    1.512667   14.264227    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437248    3.771968   14.276808    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507484   -0.014968   16.423244    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827125    2.249305   16.419168    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.149181    3.008924   18.576575    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.826451    0.721953   18.577208    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.138780    1.491198   20.654869    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.452940    3.725620   20.682870    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.096218    4.550927   10.007321    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440368    5.294716   12.150015    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746571    6.040569   14.279049    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130948    4.523321   16.417561    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.457078    5.258760   18.534714    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.780167    6.029357   20.677071    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.659934    2.915438   22.584530    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.184788    3.220793    8.083595    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.946656    4.970990   22.614239    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.070500    1.072950    8.067950    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.355784    5.364608    8.109217    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.471947    0.778391   22.562434    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 16:28:30 -4313.285779  -1.86
iter:   2 16:29:15 -4311.536785  -2.46  -2.11
iter:   3 16:30:00 -4311.500330  -3.80  -2.69
iter:   4 16:30:40 -4311.542991c -3.76  -2.70
iter:   5 16:31:49 -4311.450462c -3.53  -2.71
iter:   6 16:32:56 -4311.434920c -4.22  -3.07
iter:   7 16:34:10 -4311.432994c -4.71  -3.20
iter:   8 16:34:55 -4311.432991c -5.16  -3.35
iter:   9 16:35:38 -4311.432030c -5.03  -3.47
iter:  10 16:36:23 -4311.431380c -5.02  -3.66
iter:  11 16:37:07 -4311.431064c -6.09  -3.72
iter:  12 16:37:45 -4311.431131c -5.39  -3.77
iter:  13 16:38:26 -4311.430792c -5.83  -4.00c
iter:  14 16:39:11 -4311.430736c -6.41  -4.23c
iter:  15 16:39:55 -4311.430695c -6.57  -4.30c
iter:  16 16:40:39 -4311.430693c -6.77  -4.41c
iter:  17 16:41:23 -4311.430698c -7.48c -4.51c

Converged after 17 iterations.

Dipole moment: (-20.208552, -7.102050, 0.026329) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +437.090780
Potential:     -476.857739
External:        +0.000000
XC:            -4270.713480
Entropy (-ST):   -0.514399
Local:           -0.693060
--------------------------
Free energy:   -4311.687898
Extrapolated:  -4311.430698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.20985    1.12546
  0   317      0.25714    0.89015
  0   318      0.27517    0.80216
  0   319      0.45085    0.20722

  1   316     -0.28220    1.98873
  1   317     -0.17903    1.96869
  1   318     -0.07556    1.91431
  1   319      0.32586    0.57486


Fermi level: 0.23508

No gap

Forces in eV/Ang:
  0 Cu   -0.01189   -0.00039   -0.01380
  1 Cu    0.02371    0.04156   -0.02789
  2 Cu   -0.01100    0.02791   -0.00290
  3 Cu   -0.02492    0.00567    0.01423
  4 Cu    0.00946    0.01018    0.03107
  5 Cu   -0.00948    0.00711    0.01271
  6 Cu   -0.00242    0.00480   -0.00956
  7 Cu   -0.02896    0.00912    0.01801
  8 Cu   -0.00239    0.01143   -0.03191
  9 Cu   -0.01038    0.00189   -0.01757
 10 Cu    0.00852    0.01163   -0.01165
 11 Cu    0.00874   -0.00249   -0.02772
 12 Cu   -0.00197   -0.00553    0.00659
 13 Cu    0.01217   -0.00527    0.01454
 14 Cu   -0.00415   -0.00220    0.00271
 15 Cu   -0.00636    0.00127    0.00527
 16 Cu    0.01059    0.01050   -0.03398
 17 Cu   -0.00318    0.00994   -0.03263
 18 Cu   -0.00484   -0.00240    0.00447
 19 Cu   -0.00955   -0.00031   -0.00262
 20 Cu    0.02302    0.07523    0.01735
 21 Cu   -0.04876   -0.07343    0.03267
 22 Cu    0.03672   -0.01595    0.00064
 23 Cu    0.01143   -0.01164   -0.02083
 24 Cu   -0.01085   -0.04210   -0.01983
 25 Cu    0.03232   -0.01273    0.04112
 26 Cu   -0.01283   -0.00535    0.03543
 27 Cu   -0.00245    0.00919    0.00466
 28 Cu    0.00207    0.00665   -0.01862
 29 Cu   -0.01223   -0.00265    0.00453
 30 Cu    0.00494   -0.00848    0.03291
 31 Cu    0.01795    0.01895   -0.01222
 32 Cu   -0.00587    0.00256   -0.04501
 33 Cu    0.01595   -0.00589   -0.01891
 34 Cu   -0.01256    0.01714    0.01042
 35 Cu    0.00687   -0.02942   -0.00765
 36 Cu   -0.00523   -0.03697   -0.02263
 37 Cu   -0.02245    0.02132    0.00395
 38 Cu   -0.02538   -0.01195    0.02805
 39 Cu    0.00465    0.01774    0.04479
 40 Cu   -0.01181   -0.01173    0.00676
 41 Cu    0.01076    0.00549   -0.01751
 42 Cu    0.01851    0.00253   -0.01614
 43 Cu   -0.00071   -0.00043    0.03359
 44 Cu   -0.02413   -0.03303   -0.00188
 45 Cu    0.02756    0.02754   -0.00175
 46 Cu   -0.11273    0.04744   -0.08858
 47 Cu   -0.00975    0.01867   -0.02257
 48 Cu    0.00307    0.02201   -0.01084
 49 Cu   -0.00849   -0.00224    0.01791
 50 Cu    0.00311   -0.00206   -0.01397
 51 Cu   -0.00507   -0.00953    0.00572
 52 Cu    0.00092    0.00126   -0.02140
 53 Cu   -0.01750   -0.00884    0.00160
 54 Cl   -0.05310    0.03488   -0.04766
 55 Cl    0.10127   -0.05804    0.05097
 56 Cl   -0.07572    0.06274    0.03741
 57 Cl    0.04464   -0.04798   -0.02261
 58 Cl    0.03265   -0.02293    0.00595
 59 Cl    0.12975   -0.06945    0.11571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.867531    0.027439   10.046339    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.168885    2.260440   10.003356    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.254131    0.004477   10.006932    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.581054    2.303383    9.998895    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883299    3.029250   12.096260    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.580039    0.765977   12.155406    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509995    3.027756   12.145991    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206150    0.772815   12.117482    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517465    1.503003   14.280426    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824769    3.771799   14.274606    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896774    1.505746   14.274053    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202652    3.775911   14.258515    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.905241   -0.018823   16.422998    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206222    2.254144   16.418432    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.284024   -0.015694   16.415433    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.593190    2.253464   16.416559    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.912176    2.992941   18.595623    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.600684    0.732607   18.532660    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.528595    2.994732   18.548130    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215062    0.736357   18.586058    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507708    1.446626   20.693077    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.857148    3.783197   20.683168    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.917739    1.466834   20.699672    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.224590    3.743870   20.705134    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512787    4.583810    9.995464    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.871417    4.559306    9.998493    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.196999    5.300126   12.093732    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.811369    5.285281   12.110370    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125891    6.042513   14.262053    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514895    6.038812   14.268578    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.513207    4.521602   16.413066    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.902235    4.510907   16.424182    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.223504    5.260815   18.591388    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.825890    5.263653   18.582893    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.166757    6.005261   20.660938    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.550232    6.008464   20.690098    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.482563    0.047184   10.013909    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.795680    2.296060    9.997072    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.127262    3.033750   12.099795    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.814809    0.761369   12.105608    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128304    1.511830   14.264950    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437613    3.771489   14.271986    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511433   -0.016385   16.420170    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827519    2.249876   16.423949    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.149324    3.007969   18.579605    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.827370    0.723145   18.580779    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.140669    1.488576   20.646396    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.445969    3.724500   20.687494    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.094400    4.557780   10.000112    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.432012    5.294897   12.146732    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745365    6.037639   14.273402    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.133386    4.523377   16.416668    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.456655    5.257580   18.538942    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.778076    6.034642   20.674234    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.623726    2.939005   22.582960    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.222438    3.195861    8.085996    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.921215    4.987681   22.615809    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.087306    1.059958    8.066608    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.388523    5.344392    8.115750    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.496542    0.760007   22.570302    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 16:42:33 -4311.823632  -2.71
iter:   2 16:43:17 -4311.508503  -3.13  -2.48
iter:   3 16:44:02 -4311.508960c -3.83  -2.90
iter:   4 16:44:47 -4311.451697c -4.66  -2.87
iter:   5 16:45:31 -4311.449333c -4.39  -3.25
iter:   6 16:46:15 -4311.448396c -5.39  -3.56
iter:   7 16:46:59 -4311.447942c -5.31  -3.63
iter:   8 16:47:44 -4311.447851c -6.12  -3.79
iter:   9 16:48:28 -4311.447790c -6.08  -3.92
iter:  10 16:49:12 -4311.447915c -6.30  -4.08c
iter:  11 16:49:56 -4311.447764c -6.94  -4.07c
iter:  12 16:50:41 -4311.447722c -6.64  -4.25c
iter:  13 16:51:22 -4311.447719c -7.20  -4.42c
iter:  14 16:52:03 -4311.447721c -7.57c -4.57c

Converged after 14 iterations.

Dipole moment: (-20.090410, -7.490633, 0.016526) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +436.889454
Potential:     -476.731466
External:        +0.000000
XC:            -4270.655086
Entropy (-ST):   -0.515582
Local:           -0.692832
--------------------------
Free energy:   -4311.705512
Extrapolated:  -4311.447721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.21848    1.12183
  0   317      0.26499    0.89033
  0   318      0.28106    0.81181
  0   319      0.45985    0.20518

  1   316     -0.27386    1.98868
  1   317     -0.16968    1.96824
  1   318     -0.07150    1.91740
  1   319      0.33463    0.57129


Fermi level: 0.24297

No gap

Forces in eV/Ang:
  0 Cu    0.00043    0.00092    0.00660
  1 Cu    0.01766    0.05009    0.00560
  2 Cu   -0.01206    0.03176    0.00109
  3 Cu   -0.02683    0.01051    0.02963
  4 Cu    0.00317    0.00310    0.02703
  5 Cu   -0.01327    0.00363    0.01423
  6 Cu    0.00250   -0.00232   -0.00383
  7 Cu   -0.01526    0.00899    0.00430
  8 Cu   -0.01012    0.01835   -0.02335
  9 Cu   -0.01907    0.00340   -0.01036
 10 Cu    0.00353    0.01087   -0.00474
 11 Cu    0.00662   -0.00549   -0.00048
 12 Cu   -0.01016    0.00400    0.00169
 13 Cu    0.02261   -0.00992    0.01327
 14 Cu   -0.00748    0.00116   -0.00369
 15 Cu   -0.01291   -0.00016    0.00117
 16 Cu    0.00836   -0.00427   -0.03123
 17 Cu   -0.00925   -0.00118   -0.01893
 18 Cu   -0.01964    0.01686   -0.00797
 19 Cu   -0.00091    0.01016   -0.00745
 20 Cu    0.04595    0.08006   -0.00945
 21 Cu   -0.04572   -0.08613    0.01474
 22 Cu    0.04118   -0.00601   -0.03339
 23 Cu    0.01247   -0.00685   -0.03725
 24 Cu   -0.03256   -0.03591    0.01548
 25 Cu    0.05072   -0.02798    0.04717
 26 Cu   -0.00701    0.00404    0.03704
 27 Cu   -0.00212    0.00255    0.00174
 28 Cu    0.00840   -0.00017   -0.00761
 29 Cu   -0.00583   -0.00298    0.00283
 30 Cu    0.01222   -0.01814    0.02641
 31 Cu    0.00729    0.01619   -0.02177
 32 Cu   -0.00552    0.00075   -0.04449
 33 Cu    0.01286   -0.01653   -0.02471
 34 Cu   -0.01935    0.00190   -0.01339
 35 Cu    0.00209   -0.01496   -0.01524
 36 Cu   -0.00384   -0.03178   -0.01288
 37 Cu   -0.01710    0.00754    0.01532
 38 Cu   -0.02392    0.00591    0.02190
 39 Cu   -0.00897    0.01195    0.02770
 40 Cu   -0.00224   -0.00855    0.01511
 41 Cu    0.00928    0.00613   -0.00475
 42 Cu    0.01334    0.01007    0.00224
 43 Cu    0.00019    0.00022    0.01439
 44 Cu   -0.02006   -0.01670   -0.01626
 45 Cu    0.01315    0.01388   -0.02477
 46 Cu   -0.08992    0.03299   -0.00277
 47 Cu    0.00911    0.02091   -0.02472
 48 Cu   -0.00652    0.00860    0.01657
 49 Cu    0.00614    0.00315    0.02611
 50 Cu    0.00468    0.00411   -0.00040
 51 Cu   -0.00413   -0.01698    0.00751
 52 Cu    0.00129    0.01068   -0.02884
 53 Cu   -0.01314   -0.03182    0.01957
 54 Cl   -0.02013    0.01346   -0.00018
 55 Cl    0.08599   -0.04490   -0.00903
 56 Cl   -0.07860    0.06335    0.02448
 57 Cl    0.04479   -0.04223   -0.04194
 58 Cl   -0.00025    0.00652   -0.05833
 59 Cl    0.05668   -0.02923    0.06413

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.862342    0.030232   10.039983    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.165982    2.264396    9.999057    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.248549    0.012539   10.013802    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.573414    2.306349   10.005688    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883630    3.031433   12.100518    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578075    0.767629   12.159587    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.507694    3.030818   12.141097    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197826    0.777480   12.117953    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518064    1.506198   14.275981    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824205    3.772809   14.275271    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896502    1.508576   14.274319    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207121    3.775995   14.254966    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.908321   -0.022120   16.421250    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208661    2.252214   16.417004    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.284981   -0.014829   16.416072    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.593610    2.255671   16.414606    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.915198    2.995398   18.589290    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.606020    0.735519   18.525061    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.527893    2.991261   18.551844    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215096    0.733820   18.586555    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507843    1.457351   20.696631    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.850956    3.772363   20.689747    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.918583    1.462751   20.701477    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.213673    3.745034   20.693190    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511812    4.584175    9.994605    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.880756    4.556971   10.017657    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.195710    5.301688   12.098943    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807372    5.289226   12.109888    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124230    6.044960   14.258125    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511735    6.039372   14.272407    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.515227    4.518301   16.418555    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.907053    4.514032   16.417491    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.224954    5.261904   18.582726    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.830797    5.260202   18.583703    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.166154    6.007331   20.666751    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.550520    6.003193   20.685259    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.477166    0.044062   10.019349    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.794360    2.300515   10.000227    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.120298    3.031931   12.104980    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812331    0.765480   12.114308    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126131    1.509551   14.272198    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439031    3.771829   14.268235    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.517057   -0.017126   16.412931    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.826284    2.249178   16.429205    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.145258    3.004498   18.577802    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.828198    0.724819   18.578610    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.135768    1.486093   20.640616    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.440817    3.728345   20.682273    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.093525    4.566393   10.001711    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.424432    5.294980   12.148636    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744554    6.034984   14.267189    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135175    4.520598   16.414953    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.455700    5.258125   18.533434    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.772974    6.034180   20.670787    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.584633    2.961527   22.577917    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.274392    3.167555    8.092406    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.882564    5.011977   22.616603    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.112012    1.042180    8.063599    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.417831    5.321346    8.117371    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.514206    0.754313   22.576290    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 16:53:13 -4311.648004  -2.76
iter:   2 16:53:57 -4311.569064  -3.37  -2.64
iter:   3 16:54:42 -4311.498425c -3.95  -2.80
iter:   4 16:55:25 -4311.473615c -4.84  -2.97
iter:   5 16:56:10 -4311.470393c -4.21  -3.19
iter:   6 16:56:54 -4311.468768c -5.19  -3.52
iter:   7 16:57:38 -4311.469001c -5.21  -3.66
iter:   8 16:58:22 -4311.468665c -5.91  -3.79
iter:   9 16:59:07 -4311.468585c -6.24  -4.00
iter:  10 16:59:51 -4311.468457c -6.15  -4.17c
iter:  11 17:00:36 -4311.468463c -6.70  -4.28c
iter:  12 17:01:24 -4311.468468c -6.93  -4.38c
iter:  13 17:02:09 -4311.468453c -7.61c -4.55c

Converged after 13 iterations.

Dipole moment: (-20.075862, -7.741638, 0.017554) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +436.625547
Potential:     -476.492471
External:        +0.000000
XC:            -4270.646637
Entropy (-ST):   -0.517443
Local:           -0.696170
--------------------------
Free energy:   -4311.727174
Extrapolated:  -4311.468453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.21509    1.11512
  0   317      0.25632    0.90970
  0   318      0.27282    0.82870
  0   319      0.45614    0.20326

  1   316     -0.27719    1.98851
  1   317     -0.17204    1.96748
  1   318     -0.08513    1.92415
  1   319      0.33407    0.55433


Fermi level: 0.23822

No gap

Forces in eV/Ang:
  0 Cu   -0.00290    0.01360    0.00512
  1 Cu    0.01224    0.03079    0.02043
  2 Cu   -0.00230    0.01948   -0.01925
  3 Cu   -0.01314   -0.00024   -0.00001
  4 Cu   -0.01099   -0.00916    0.02245
  5 Cu   -0.01954    0.00536    0.01045
  6 Cu   -0.00100   -0.00629    0.01556
  7 Cu    0.00873   -0.00336   -0.01559
  8 Cu   -0.01608    0.01126   -0.00543
  9 Cu   -0.01629    0.00487   -0.00934
 10 Cu    0.00026    0.00077    0.00427
 11 Cu   -0.00315   -0.00727    0.02663
 12 Cu   -0.00980    0.01295    0.00216
 13 Cu    0.01510   -0.00943    0.01557
 14 Cu   -0.00070   -0.00314   -0.00958
 15 Cu   -0.00185   -0.00224    0.00612
 16 Cu   -0.02227   -0.01564   -0.02183
 17 Cu   -0.02144   -0.01658    0.01968
 18 Cu   -0.02088    0.03192   -0.03014
 19 Cu    0.01219    0.01091   -0.01034
 20 Cu    0.04604    0.01774   -0.03218
 21 Cu   -0.01228   -0.03901   -0.01501
 22 Cu    0.00382    0.01450   -0.04248
 23 Cu    0.01044    0.01175   -0.02367
 24 Cu   -0.04277   -0.01289    0.02254
 25 Cu    0.00288   -0.00515   -0.01442
 26 Cu    0.00152    0.01666    0.02891
 27 Cu    0.00017    0.00009    0.00154
 28 Cu    0.00747   -0.00533    0.01407
 29 Cu    0.01282   -0.00562   -0.00332
 30 Cu    0.01397   -0.01067    0.00289
 31 Cu   -0.00725   -0.00367   -0.01500
 32 Cu   -0.01014    0.01385   -0.01164
 33 Cu    0.00157   -0.01250   -0.01449
 34 Cu   -0.01912   -0.01752   -0.01224
 35 Cu   -0.01962    0.01938   -0.00803
 36 Cu    0.01125   -0.02789   -0.02764
 37 Cu   -0.01472   -0.01547   -0.00087
 38 Cu   -0.00435    0.02129    0.01403
 39 Cu   -0.01974   -0.00389   -0.01051
 40 Cu    0.00472    0.00793    0.00257
 41 Cu   -0.00246    0.00297    0.01017
 42 Cu   -0.01236    0.01128    0.02054
 43 Cu    0.00170    0.00395   -0.01645
 44 Cu    0.00570    0.00301   -0.00532
 45 Cu    0.00054   -0.00991   -0.01421
 46 Cu   -0.02742    0.00832    0.04687
 47 Cu    0.01569   -0.00333   -0.01668
 48 Cu    0.01070   -0.00860    0.00477
 49 Cu    0.01927    0.01344    0.02512
 50 Cu    0.00290    0.01720    0.02213
 51 Cu    0.00126   -0.00437    0.00055
 52 Cu    0.00853    0.00938   -0.02199
 53 Cu    0.00509   -0.02539    0.01814
 54 Cl   -0.01706    0.00841    0.05108
 55 Cl    0.07948   -0.04092   -0.01034
 56 Cl   -0.09427    0.05583   -0.01905
 57 Cl    0.06087   -0.03561    0.04094
 58 Cl    0.00165    0.01190    0.01348
 59 Cl    0.03512   -0.02687   -0.02029

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.856799    0.033215   10.033195    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.162883    2.268622    9.994466    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.242587    0.021149   10.021138    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.565255    2.309516   10.012944    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883983    3.033764   12.105066    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.575979    0.769394   12.164051    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.505236    3.034088   12.135871    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188936    0.782463   12.118455    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518704    1.509610   14.271234    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823603    3.773889   14.275981    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896211    1.511600   14.274603    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.211894    3.776084   14.251176    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.911610   -0.025641   16.419384    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211265    2.250154   16.415479    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.286002   -0.013905   16.416754    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.594059    2.258028   16.412519    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.918425    2.998023   18.582526    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.611720    0.738628   18.516946    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.527143    2.987554   18.555810    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215133    0.731111   18.587086    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507988    1.468806   20.700426    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.844343    3.760792   20.696773    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.919485    1.458390   20.703405    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.202015    3.746278   20.680434    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510771    4.584565    9.993688    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.890729    4.554477   10.038123    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194333    5.303357   12.104509    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.803104    5.293438   12.109373    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122456    6.047573   14.253929    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508360    6.039970   14.276496    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.517384    4.514776   16.424418    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.912197    4.517369   16.410346    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.226503    5.263066   18.573476    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.836037    5.256516   18.584567    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.165510    6.009541   20.672960    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.550827    5.997565   20.680092    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.471402    0.040727   10.025158    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.792950    2.305273   10.003596    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.112861    3.029989   12.110518    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.809685    0.769870   12.123599    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123810    1.507117   14.279938    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440544    3.772192   14.264229    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.523062   -0.017916   16.405200    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.824966    2.248433   16.434818    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.140915    3.000790   18.575877    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.829083    0.726607   18.576293    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.130534    1.483442   20.634444    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435316    3.732452   20.676696    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.092592    4.575592   10.003418    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.416336    5.295069   12.150669    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743688    6.032149   14.260553    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.137085    4.517631   16.413120    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.454679    5.258708   18.527551    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.767525    6.033686   20.667106    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.542885    2.985580   22.572531    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.329876    3.137325    8.099252    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.841287    5.037924   22.617451    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.138397    1.023193    8.060385    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.449130    5.296733    8.119102    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.533069    0.748232   22.582686    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 17:03:18 -4311.706567  -2.68
iter:   2 17:04:02 -4311.621439  -3.26  -2.59
iter:   3 17:04:46 -4311.512103c -3.84  -2.73
iter:   4 17:05:30 -4311.483289c -4.73  -2.94
iter:   5 17:06:14 -4311.479576c -4.07  -3.15
iter:   6 17:06:58 -4311.477365c -5.15  -3.48
iter:   7 17:07:42 -4311.477668c -4.97  -3.62
iter:   8 17:08:26 -4311.477134c -5.71  -3.77
iter:   9 17:09:11 -4311.477023c -6.13  -3.98
iter:  10 17:09:55 -4311.476886c -6.18  -4.14c
iter:  11 17:10:39 -4311.476905c -6.16  -4.24c
iter:  12 17:11:23 -4311.476911c -7.08  -4.41c
iter:  13 17:12:07 -4311.476897c -7.37  -4.47c
iter:  14 17:12:51 -4311.476853c -6.76  -4.58c
iter:  15 17:13:36 -4311.476850c -7.65c -4.77c

Converged after 15 iterations.

Dipole moment: (-19.879467, -8.014517, 0.019196) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +436.480508
Potential:     -476.356865
External:        +0.000000
XC:            -4270.646585
Entropy (-ST):   -0.519107
Local:           -0.694354
--------------------------
Free energy:   -4311.736403
Extrapolated:  -4311.476850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.21163    1.10862
  0   317      0.24534    0.94058
  0   318      0.26647    0.83634
  0   319      0.45233    0.20151

  1   316     -0.28112    1.98842
  1   317     -0.17423    1.96664
  1   318     -0.09911    1.93059
  1   319      0.33226    0.54255


Fermi level: 0.23344

No gap

Forces in eV/Ang:
  0 Cu   -0.00789    0.02547    0.00050
  1 Cu    0.00946    0.01146    0.03443
  2 Cu    0.01134    0.00227   -0.03427
  3 Cu    0.00681   -0.00860   -0.02313
  4 Cu   -0.02416   -0.01979    0.01509
  5 Cu   -0.02748    0.00830    0.00534
  6 Cu   -0.00893   -0.00682    0.02990
  7 Cu    0.03286   -0.01742   -0.03642
  8 Cu   -0.02319    0.00303    0.01446
  9 Cu   -0.01261    0.00605   -0.00748
 10 Cu   -0.00331   -0.00963    0.01364
 11 Cu   -0.01627   -0.00861    0.05326
 12 Cu   -0.01055    0.02193    0.00088
 13 Cu    0.00750   -0.00785    0.01754
 14 Cu    0.00627   -0.00574   -0.01706
 15 Cu    0.00730   -0.00609    0.00924
 16 Cu   -0.05061   -0.02638   -0.01059
 17 Cu   -0.03357   -0.03234    0.05419
 18 Cu   -0.01982    0.04593   -0.04725
 19 Cu    0.02512    0.01480   -0.01006
 20 Cu    0.04149   -0.04459   -0.05340
 21 Cu    0.01828    0.00846   -0.04395
 22 Cu   -0.02601    0.03743   -0.05397
 23 Cu    0.01426    0.02577   -0.01473
 24 Cu   -0.04853    0.00867    0.02889
 25 Cu   -0.04627    0.01680   -0.07438
 26 Cu    0.01007    0.02733    0.01820
 27 Cu    0.00351   -0.00255   -0.00183
 28 Cu    0.00738   -0.00998    0.03661
 29 Cu    0.03057   -0.00684   -0.00935
 30 Cu    0.01668   -0.00277   -0.02168
 31 Cu   -0.02146   -0.02350   -0.00910
 32 Cu   -0.01577    0.02354    0.02395
 33 Cu   -0.01125   -0.00910   -0.00430
 34 Cu   -0.01781   -0.03564   -0.00646
 35 Cu   -0.03785    0.04669   -0.00304
 36 Cu    0.02490   -0.01548   -0.03692
 37 Cu   -0.01105   -0.03565   -0.01161
 38 Cu    0.01674    0.03779    0.00055
 39 Cu   -0.02854   -0.02118   -0.05372
 40 Cu    0.01218    0.02375   -0.00947
 41 Cu   -0.01326    0.00088    0.02735
 42 Cu   -0.03648    0.01238    0.03837
 43 Cu    0.00607    0.00779   -0.04654
 44 Cu    0.02825    0.02254    0.00475
 45 Cu   -0.01304   -0.03076   -0.00517
 46 Cu    0.02770   -0.00941    0.09006
 47 Cu    0.01746   -0.02589   -0.01113
 48 Cu    0.02101   -0.03014   -0.00453
 49 Cu    0.03301    0.02211    0.02130
 50 Cu    0.00120    0.02996    0.04742
 51 Cu    0.00583    0.00720   -0.00654
 52 Cu    0.01849    0.00599   -0.01635
 53 Cu    0.01761   -0.01747    0.01385
 54 Cl    0.00034    0.00017    0.08246
 55 Cl    0.07941   -0.04352   -0.01214
 56 Cl   -0.11667    0.06524   -0.05232
 57 Cl    0.08709   -0.04530    0.09558
 58 Cl   -0.01566    0.02079    0.03829
 59 Cl    0.02639   -0.02055   -0.06638

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.849421    0.041054   10.022061    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.159942    2.277715    9.989959    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.235581    0.030569   10.026946    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.557884    2.315053   10.016523    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880378    3.035656   12.107608    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.570585    0.772577   12.166424    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.501164    3.036466   12.131695    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.181469    0.786310   12.114408    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516579    1.512397   14.269478    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821942    3.775538   14.274362    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895221    1.513545   14.275484    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.213979    3.774841   14.254124    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.915280   -0.026577   16.417503    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.215614    2.247019   16.418015    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.289184   -0.013702   16.415275    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.596974    2.259759   16.412107    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.918040    2.996186   18.580889    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.615583    0.737283   18.515055    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.525839    2.988363   18.557640    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.219185    0.728378   18.592340    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.513201    1.474942   20.704668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.838833    3.747852   20.701562    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.918776    1.457903   20.701465    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.190033    3.750368   20.672974    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.501717    4.586604    9.989623    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.893927    4.555986   10.047057    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.192033    5.306909   12.108535    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797476    5.298257   12.104522    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.120938    6.048693   14.253631    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508023    6.039687   14.276905    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.522833    4.511393   16.426876    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.915496    4.517308   16.405618    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.228159    5.264494   18.569094    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.842684    5.252017   18.586401    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.163118    6.005976   20.685345    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.547443    5.994194   20.671744    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.465015    0.039472   10.029728    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.789281    2.307575    9.998428    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.105935    3.032864   12.111069    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.803045    0.773714   12.125276    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123354    1.507324   14.284263    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440509    3.772111   14.262478    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.526024   -0.018034   16.404244    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.826248    2.248685   16.434035    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.141388    2.999144   18.575851    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.829391    0.725485   18.574760    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.128046    1.479001   20.634604    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.428816    3.729765   20.670981    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.090168    4.583837   10.003979    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.410158    5.298398   12.153963    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742631    6.031762   14.259512    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.141432    4.515702   16.411047    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.456306    5.259039   18.523924    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.765188    6.033048   20.661533    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.475685    3.025235   22.577306    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.414041    3.089738    8.103743    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.776154    5.078263   22.608911    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.183211    0.993450    8.070979    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.504227    5.257742    8.131576    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.549226    0.744652   22.579804    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 17:14:54 -4311.527093  -2.68
iter:   2 17:15:54 -4311.538846  -3.69  -2.97
iter:   3 17:16:50 -4311.500699c -4.35  -2.91
iter:   4 17:17:34 -4311.494014c -4.49  -3.15
iter:   5 17:18:18 -4311.493564c -4.85  -3.34
iter:   6 17:19:03 -4311.492617c -4.93  -3.49
iter:   7 17:19:47 -4311.492377c -5.54  -3.72
iter:   8 17:20:28 -4311.492317c -5.73  -3.89
iter:   9 17:21:08 -4311.492241c -5.75  -4.03c
iter:  10 17:21:52 -4311.492244c -6.48  -4.27c
iter:  11 17:22:36 -4311.492164c -6.66  -4.37c
iter:  12 17:23:20 -4311.492141c -6.48  -4.50c
iter:  13 17:24:05 -4311.492141c -7.32  -4.64c
iter:  14 17:24:49 -4311.492132c -7.87c -4.61c

Converged after 14 iterations.

Dipole moment: (-19.374705, -8.755725, 0.003323) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +436.914208
Potential:     -476.680247
External:        +0.000000
XC:            -4270.778418
Entropy (-ST):   -0.520628
Local:           -0.687361
--------------------------
Free energy:   -4311.752446
Extrapolated:  -4311.492132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.22010    1.11263
  0   317      0.24612    0.98300
  0   318      0.27611    0.83463
  0   319      0.46259    0.19974

  1   316     -0.27169    1.98840
  1   317     -0.16073    1.96523
  1   318     -0.10191    1.93825
  1   319      0.34213    0.54021


Fermi level: 0.24272

No gap

Forces in eV/Ang:
  0 Cu   -0.00002    0.01392   -0.00074
  1 Cu    0.00785   -0.00928    0.04417
  2 Cu    0.01140   -0.02746   -0.02071
  3 Cu    0.02446   -0.00313   -0.01025
  4 Cu   -0.01522   -0.01187    0.00864
  5 Cu   -0.02429    0.01148    0.00123
  6 Cu   -0.01689    0.00135    0.04149
  7 Cu    0.03177   -0.02889   -0.03006
  8 Cu   -0.01854   -0.00901    0.01477
  9 Cu   -0.00526    0.00387   -0.01100
 10 Cu   -0.00079   -0.01739    0.01185
 11 Cu   -0.02551   -0.00186    0.04764
 12 Cu   -0.01573    0.02123    0.01156
 13 Cu   -0.00617    0.00053    0.01544
 14 Cu    0.00474   -0.00901   -0.01003
 15 Cu    0.00626   -0.01657    0.01597
 16 Cu   -0.04747   -0.01677   -0.01916
 17 Cu   -0.03859   -0.03397    0.05404
 18 Cu   -0.00826    0.03552   -0.05389
 19 Cu    0.01265    0.00750   -0.01530
 20 Cu    0.01718   -0.05531   -0.04825
 21 Cu    0.01554    0.03813   -0.04152
 22 Cu   -0.02411    0.03521   -0.05626
 23 Cu    0.02317    0.02150   -0.01814
 24 Cu   -0.02653    0.01612    0.03989
 25 Cu   -0.03477    0.00635   -0.04889
 26 Cu    0.00401    0.01471    0.00831
 27 Cu    0.01337    0.00430    0.00054
 28 Cu    0.00812   -0.00743    0.03985
 29 Cu    0.03209   -0.00443   -0.01027
 30 Cu    0.00524    0.01331   -0.02941
 31 Cu   -0.01908   -0.02703    0.00663
 32 Cu   -0.02371    0.01182    0.02225
 33 Cu   -0.01799    0.00951   -0.00356
 34 Cu   -0.01319   -0.03011   -0.00626
 35 Cu   -0.02853    0.05296    0.01133
 36 Cu    0.02430   -0.00424   -0.04110
 37 Cu    0.01666   -0.04545    0.02124
 38 Cu    0.02156    0.02874   -0.00512
 39 Cu   -0.01373   -0.01673   -0.05617
 40 Cu    0.00631    0.02770   -0.02369
 41 Cu   -0.01737    0.00302    0.02986
 42 Cu   -0.03894    0.01133    0.03728
 43 Cu    0.00964    0.00531   -0.04387
 44 Cu    0.01689    0.01018    0.00039
 45 Cu   -0.00477   -0.01233   -0.00354
 46 Cu    0.04354   -0.00763    0.09366
 47 Cu    0.02617   -0.01816   -0.00059
 48 Cu    0.01033   -0.03717    0.00222
 49 Cu    0.04011    0.01735    0.01514
 50 Cu    0.00281    0.03799    0.05147
 51 Cu   -0.00127    0.01326   -0.00574
 52 Cu    0.01804   -0.00349   -0.00626
 53 Cu    0.01386   -0.01595    0.01450
 54 Cl    0.04555   -0.02561    0.06484
 55 Cl    0.04721   -0.02752   -0.02584
 56 Cl   -0.14226    0.07458   -0.06184
 57 Cl    0.11790   -0.05831    0.07481
 58 Cl   -0.06308    0.04857   -0.02941
 59 Cl    0.02260   -0.02099   -0.05767

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.834176    0.057250    9.999055    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.153866    2.296505    9.980645    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.221105    0.050033   10.038945    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.542652    2.326494   10.023918    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.872930    3.039564   12.112858    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.559441    0.779152   12.171328    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.492750    3.041379   12.123065    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.166038    0.794259   12.106045    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512188    1.518157   14.265849    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818511    3.778945   14.271018    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893174    1.517566   14.277305    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.218289    3.772272   14.260215    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.922863   -0.028511   16.413617    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.224599    2.240542   16.423255    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.295761   -0.013281   16.412219    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.602997    2.263335   16.411255    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.917244    2.992392   18.577505    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.623566    0.734505   18.511147    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.523145    2.990034   18.561421    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.227559    0.722733   18.603195    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.523972    1.487622   20.713434    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.827448    3.721114   20.711459    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.917311    1.456897   20.697457    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.165272    3.758819   20.657561    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.483008    4.590818    9.981225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.900536    4.559105   10.065515    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.187279    5.314251   12.116854    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.785845    5.308212   12.094497    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.117800    6.051008   14.253015    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.507328    6.039104   14.277750    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.534093    4.504402   16.431954    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.922312    4.517181   16.395850    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.231580    5.267443   18.560040    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.856419    5.242721   18.590192    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.158176    5.998610   20.710937    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.540449    5.987228   20.654493    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.451817    0.036878   10.039170    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.781700    2.312329    9.987751    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.091624    3.038805   12.112206    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.789325    0.781657   12.128740    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.122411    1.507751   14.293202    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440437    3.771946   14.258860    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.532145   -0.018276   16.402269    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.828896    2.249206   16.432416    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.142366    2.995744   18.575797    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.830027    0.723169   18.571592    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.122903    1.469825   20.634936    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.415386    3.724213   20.659171    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.085161    4.600875   10.005139    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.397394    5.305278   12.160771    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.740446    6.030963   14.257362    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.150413    4.511717   16.406762    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.459668    5.259724   18.516430    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.760359    6.031729   20.650019    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.336830    3.107175   22.587172    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.587953    2.991409    8.113022    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.641568    5.161615   22.591266    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.275813    0.931993    8.092869    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.618073    5.177173    8.157350    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.582611    0.737255   22.573850    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 17:25:58 -4311.582293  -2.03
iter:   2 17:26:43 -4311.625554  -3.06  -2.67
iter:   3 17:27:27 -4311.487952c -3.76  -2.62
iter:   4 17:28:06 -4311.461043c -3.71  -2.84
iter:   5 17:28:45 -4311.456906c -4.49  -3.07
iter:   6 17:29:25 -4311.454789c -4.26  -3.19
iter:   7 17:30:11 -4311.453345c -4.98  -3.43
iter:   8 17:30:58 -4311.453172c -5.10  -3.58
iter:   9 17:31:45 -4311.452482c -5.35  -3.68
iter:  10 17:32:31 -4311.452592c -5.56  -3.88
iter:  11 17:33:18 -4311.452546c -6.05  -3.99
iter:  12 17:34:04 -4311.452228c -6.18  -4.01c
iter:  13 17:34:51 -4311.452169c -6.33  -4.24c
iter:  14 17:35:38 -4311.452154c -6.50  -4.33c
iter:  15 17:36:24 -4311.452149c -7.59c -4.53c

Converged after 15 iterations.

Dipole moment: (-17.709184, -10.313706, -0.027715) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.857085
Potential:     -478.181117
External:        +0.000000
XC:            -4271.174581
Entropy (-ST):   -0.521635
Local:           -0.692718
--------------------------
Free energy:   -4311.712967
Extrapolated:  -4311.452149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.21943    1.20790
  0   317      0.26521    0.98204
  0   318      0.29639    0.82790
  0   319      0.48235    0.19820

  1   316     -0.24395    1.98734
  1   317     -0.13471    1.96271
  1   318     -0.10742    1.95130
  1   319      0.35935    0.54688


Fermi level: 0.26162

No gap

Forces in eV/Ang:
  0 Cu    0.04098   -0.02277    0.00120
  1 Cu    0.01070   -0.04682    0.06454
  2 Cu    0.00910   -0.07711    0.00541
  3 Cu    0.05082    0.00724    0.01759
  4 Cu   -0.00235    0.00309    0.00423
  5 Cu   -0.01667    0.01830   -0.00601
  6 Cu   -0.03085    0.01846    0.06104
  7 Cu    0.02332   -0.04801   -0.01821
  8 Cu   -0.00865   -0.03507    0.01234
  9 Cu    0.01011    0.00129   -0.02018
 10 Cu    0.00473   -0.03243    0.00606
 11 Cu   -0.04185    0.01322    0.03138
 12 Cu   -0.02541    0.01791    0.03366
 13 Cu   -0.03311    0.01428    0.01271
 14 Cu    0.00425   -0.01587    0.00593
 15 Cu    0.00524   -0.03873    0.03113
 16 Cu   -0.04027   -0.00268   -0.04271
 17 Cu   -0.04414   -0.03691    0.04849
 18 Cu    0.01218    0.01430   -0.06183
 19 Cu   -0.01283   -0.00919   -0.02020
 20 Cu   -0.03981   -0.07565   -0.04507
 21 Cu    0.00548    0.09904   -0.03741
 22 Cu   -0.01678    0.03026   -0.06211
 23 Cu    0.02143    0.01947   -0.04545
 24 Cu    0.02308    0.02473    0.06539
 25 Cu    0.03680   -0.03698    0.07124
 26 Cu   -0.00739   -0.00590   -0.00231
 27 Cu    0.02839    0.02032    0.00315
 28 Cu    0.00867   -0.00020    0.04332
 29 Cu    0.03335    0.00082   -0.01165
 30 Cu   -0.01556    0.04824   -0.04079
 31 Cu   -0.01085   -0.03184    0.03900
 32 Cu   -0.03409   -0.01049    0.00913
 33 Cu   -0.03005    0.04741    0.00359
 34 Cu   -0.03564   -0.00334   -0.03708
 35 Cu   -0.00825    0.06301    0.03896
 36 Cu    0.01380    0.01713   -0.04501
 37 Cu    0.16219   -0.11135    0.22542
 38 Cu    0.02781    0.01330   -0.01394
 39 Cu    0.01132   -0.00545   -0.05415
 40 Cu   -0.00680    0.03353   -0.05088
 41 Cu   -0.02715    0.00717    0.03092
 42 Cu   -0.04145    0.01048    0.03406
 43 Cu    0.01763   -0.00204   -0.03186
 44 Cu   -0.00549   -0.01665   -0.01644
 45 Cu    0.01107    0.02276   -0.00821
 46 Cu    0.06884   -0.00290    0.10991
 47 Cu    0.04113   -0.00104    0.02049
 48 Cu   -0.01145   -0.03883    0.01211
 49 Cu    0.05153    0.00574    0.00261
 50 Cu    0.00540    0.05625    0.05671
 51 Cu   -0.01717    0.02501   -0.00206
 52 Cu    0.01447   -0.02089    0.01256
 53 Cu    0.00245   -0.01497    0.02264
 54 Cl    0.17002   -0.09948    0.05840
 55 Cl   -0.18068    0.10323   -0.21431
 56 Cl   -0.12528    0.04969   -0.06631
 57 Cl    0.13460   -0.05295    0.02508
 58 Cl   -0.23581    0.14384   -0.24047
 59 Cl   -0.00137   -0.03053   -0.04822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.846501    0.044155   10.017655    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.158778    2.281313    9.988175    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.232809    0.034296   10.029243    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.554967    2.317244   10.017939    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878952    3.036404   12.108613    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.568451    0.773836   12.167363    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.499553    3.037407   12.130042    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.178514    0.787832   12.112806    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515738    1.513500   14.268783    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821285    3.776190   14.273722    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894829    1.514315   14.275833    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.214805    3.774349   14.255290    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.916732   -0.026947   16.416759    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.217334    2.245779   16.419018    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.290444   -0.013621   16.414690    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.598127    2.260444   16.411944    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.917888    2.995460   18.580241    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.617112    0.736751   18.514306    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.525323    2.988683   18.558364    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220789    0.727297   18.594418    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.515263    1.477371   20.706347    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.836653    3.742732   20.703458    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.918495    1.457710   20.700697    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.185291    3.751986   20.670023    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.498134    4.587411    9.988015    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.895193    4.556583   10.050591    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.191122    5.308315   12.110128    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.795248    5.300163   12.102602    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.120337    6.049137   14.253513    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.507890    6.039575   14.277067    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.524989    4.510054   16.427848    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.916801    4.517284   16.403748    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.228814    5.265058   18.567360    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.845314    5.250237   18.587127    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.162171    6.004565   20.690246    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.546103    5.992860   20.668440    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.462487    0.038975   10.031536    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.787829    2.308485    9.996384    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.103194    3.034002   12.111286    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.800418    0.775235   12.125939    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123173    1.507405   14.285975    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440495    3.772080   14.261785    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.527197   -0.018080   16.403866    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.826755    2.248785   16.433725    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.141575    2.998493   18.575841    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.829513    0.725042   18.574153    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.127061    1.477244   20.634668    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.426245    3.728702   20.668719    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.089209    4.587100   10.004201    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.407714    5.299716   12.155267    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742212    6.031609   14.259100    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.143152    4.514939   16.410226    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.456950    5.259170   18.522489    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.764263    6.032795   20.659328    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.449095    3.040926   22.579195    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.447345    3.070908    8.105520    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.750381    5.094224   22.605532    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.200944    0.981682    8.075171    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.526028    5.242313    8.136512    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.555619    0.743236   22.578664    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 17:37:35 -4311.695424  -2.17
iter:   2 17:38:21 -4311.751327  -3.05  -2.64
iter:   3 17:39:07 -4311.533780c -3.66  -2.56
iter:   4 17:39:54 -4311.503853c -4.21  -2.88
iter:   5 17:40:40 -4311.501384c -3.95  -3.03
iter:   6 17:41:26 -4311.495004c -4.31  -3.21
iter:   7 17:42:13 -4311.494329c -4.93  -3.46
iter:   8 17:42:59 -4311.494215c -5.05  -3.60
iter:   9 17:43:46 -4311.493791c -5.46  -3.73
iter:  10 17:44:33 -4311.493473c -5.43  -3.84
iter:  11 17:45:17 -4311.493378c -6.26  -3.97
iter:  12 17:46:00 -4311.493238c -5.61  -4.13c
iter:  13 17:46:46 -4311.493206c -6.65  -4.29c
iter:  14 17:47:31 -4311.493135c -6.42  -4.40c
iter:  15 17:48:18 -4311.493145c -7.13  -4.58c
iter:  16 17:49:04 -4311.493138c -7.64c -4.62c

Converged after 16 iterations.

Dipole moment: (-19.108634, -9.051598, -0.002404) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +437.246585
Potential:     -476.942017
External:        +0.000000
XC:            -4270.847251
Entropy (-ST):   -0.521033
Local:           -0.689939
--------------------------
Free energy:   -4311.753655
Extrapolated:  -4311.493138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.22195    1.12163
  0   317      0.24783    0.99284
  0   318      0.28027    0.83228
  0   319      0.46659    0.19916

  1   316     -0.26757    1.98835
  1   317     -0.15548    1.96469
  1   318     -0.10320    1.94115
  1   319      0.34539    0.54187


Fermi level: 0.24640

No gap

Forces in eV/Ang:
  0 Cu    0.01068    0.00471    0.00265
  1 Cu    0.00632   -0.01502    0.04637
  2 Cu    0.01003   -0.03886   -0.01630
  3 Cu    0.02992   -0.00026   -0.00576
  4 Cu   -0.01143   -0.01117    0.00538
  5 Cu   -0.02217    0.01312    0.00155
  6 Cu   -0.01978    0.00571    0.04763
  7 Cu    0.03023   -0.03489   -0.02769
  8 Cu   -0.01624   -0.01414    0.01417
  9 Cu   -0.00269    0.00292   -0.01339
 10 Cu    0.00074   -0.02130    0.01002
 11 Cu   -0.02886    0.00137    0.04494
 12 Cu   -0.01833    0.02065    0.01710
 13 Cu   -0.01139    0.00384    0.01503
 14 Cu    0.00457   -0.00975   -0.00679
 15 Cu    0.00505   -0.02216    0.01964
 16 Cu   -0.04711   -0.01497   -0.02225
 17 Cu   -0.03563   -0.03673    0.05326
 18 Cu   -0.00242    0.02966   -0.05615
 19 Cu    0.00592    0.00078   -0.01708
 20 Cu    0.00852   -0.05735   -0.04656
 21 Cu    0.01437    0.04784   -0.04053
 22 Cu   -0.02342    0.03407   -0.05999
 23 Cu    0.02250    0.02146   -0.02176
 24 Cu   -0.01892    0.01784    0.04288
 25 Cu   -0.02282   -0.00174   -0.03145
 26 Cu    0.00444    0.00980    0.00354
 27 Cu    0.01844    0.00774    0.00113
 28 Cu    0.00781   -0.00564    0.04040
 29 Cu    0.03268   -0.00332   -0.01083
 30 Cu    0.00036    0.02052   -0.03185
 31 Cu   -0.01739   -0.02782    0.01237
 32 Cu   -0.02532    0.00868    0.02147
 33 Cu   -0.01812    0.02047   -0.00263
 34 Cu   -0.01586   -0.02561   -0.01687
 35 Cu   -0.02500    0.05654    0.01643
 36 Cu    0.01989   -0.00309   -0.04427
 37 Cu    0.04000   -0.05502    0.05049
 38 Cu    0.02317    0.02472   -0.00802
 39 Cu   -0.00737   -0.01379   -0.05678
 40 Cu    0.00321    0.02865   -0.02915
 41 Cu   -0.01896    0.00433    0.03053
 42 Cu   -0.03954    0.01120    0.03829
 43 Cu    0.01125    0.00353   -0.04138
 44 Cu    0.01199    0.00803   -0.00228
 45 Cu   -0.00434   -0.00572   -0.00366
 46 Cu    0.04771   -0.00618    0.09913
 47 Cu    0.03125   -0.01487    0.00639
 48 Cu    0.00655   -0.03466    0.00420
 49 Cu    0.03835    0.01663    0.01288
 50 Cu    0.00356    0.04154    0.05364
 51 Cu   -0.00489    0.01597   -0.00296
 52 Cu    0.01310   -0.00532   -0.00161
 53 Cu    0.01424   -0.01654    0.01813
 54 Cl    0.07763   -0.04491    0.05778
 55 Cl   -0.00854    0.00446   -0.05401
 56 Cl   -0.11761    0.05555   -0.06278
 57 Cl    0.10956   -0.04986    0.05934
 58 Cl   -0.09970    0.07451   -0.05766
 59 Cl    0.00307   -0.01974   -0.06289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.849279    0.045223   10.020684    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.164594    2.283046    9.993259    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.235574    0.029501   10.030246    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.561015    2.317186   10.021052    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.877431    3.033612   12.113131    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.565412    0.774767   12.169326    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.498588    3.036570   12.136755    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.182619    0.784388   12.110676    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512268    1.513279   14.271200    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819362    3.777031   14.273064    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894446    1.512357   14.277745    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.211087    3.773964   14.262866    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.913594   -0.023142   16.418099    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.216986    2.245915   16.420298    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.290378   -0.013682   16.411885    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.597628    2.258851   16.413208    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.908882    2.992876   18.573873    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.609826    0.732828   18.519836    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.520997    2.995938   18.549306    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.221733    0.730307   18.590593    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.519200    1.475446   20.699701    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.833321    3.742642   20.698793    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.917974    1.466834   20.685986    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.187399    3.755774   20.663000    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.494016    4.585200    9.993486    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.892047    4.556987   10.048192    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.192561    5.310328   12.115436    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797065    5.300183   12.104201    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121603    6.048350   14.259106    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511904    6.039072   14.276540    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.525931    4.511585   16.423326    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.913789    4.514997   16.403971    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.223835    5.268910   18.565481    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.842158    5.250737   18.582683    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.155806    6.001407   20.683153    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.538464    5.996622   20.662921    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.468970    0.036246   10.028307    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.791603    2.300516   10.003480    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.105974    3.038511   12.113740    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798160    0.772474   12.121804    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123826    1.510822   14.282722    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438650    3.772916   14.266742    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.521837   -0.015478   16.408606    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827861    2.250049   16.427625    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.141765    2.999701   18.575240    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.828259    0.725114   18.572680    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.128923    1.476546   20.647069    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.424976    3.726617   20.663027    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.091611    4.578922   10.009099    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.413812    5.302083   12.160264    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742543    6.036835   14.267647    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.142624    4.516799   16.408984    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.457526    5.260637   18.518480    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.763443    6.032261   20.657582    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.480061    3.022454   22.588031    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.437178    3.078388    8.102210    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.738969    5.100381   22.593714    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.209016    0.977056    8.090644    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.485306    5.260110    8.137772    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.593227    0.730883   22.568111    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 17:50:15 -4311.679520  -2.86
iter:   2 17:51:01 -4311.595643  -3.42  -2.66
iter:   3 17:51:48 -4311.539107c -4.04  -2.85
iter:   4 17:52:34 -4311.518757c -4.90  -3.00
iter:   5 17:53:20 -4311.515063c -4.32  -3.24
iter:   6 17:54:07 -4311.513725c -5.28  -3.56
iter:   7 17:54:54 -4311.513831c -5.43  -3.70
iter:   8 17:55:40 -4311.513828c -5.73  -3.81
iter:   9 17:56:27 -4311.513681c -6.39  -4.08c
iter:  10 17:57:14 -4311.513466c -5.64  -4.19c
iter:  11 17:58:01 -4311.513459c -6.92  -4.34c
iter:  12 17:58:47 -4311.513434c -7.02  -4.42c
iter:  13 17:59:33 -4311.513429c -7.70c -4.67c

Converged after 13 iterations.

Dipole moment: (-19.298359, -9.246425, -0.006873) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +437.928346
Potential:     -477.471799
External:        +0.000000
XC:            -4271.021941
Entropy (-ST):   -0.520712
Local:           -0.687679
--------------------------
Free energy:   -4311.773785
Extrapolated:  -4311.513429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.22611    1.11589
  0   317      0.25266    0.98364
  0   318      0.28115    0.84253
  0   319      0.47017    0.19810

  1   316     -0.26482    1.98838
  1   317     -0.15100    1.96416
  1   318     -0.09750    1.93958
  1   319      0.35303    0.52369


Fermi level: 0.24939

No gap

Forces in eV/Ang:
  0 Cu    0.01135   -0.01249    0.00996
  1 Cu    0.00128   -0.01754    0.03337
  2 Cu    0.00204   -0.04843    0.00687
  3 Cu    0.02478    0.00916    0.01433
  4 Cu    0.00704    0.00551   -0.00206
  5 Cu   -0.00160    0.00662   -0.00556
  6 Cu   -0.01534    0.01169    0.03669
  7 Cu    0.00724   -0.02727   -0.00954
  8 Cu   -0.00166   -0.01581    0.00001
  9 Cu    0.00158   -0.00165   -0.01317
 10 Cu    0.00150   -0.01462   -0.00051
 11 Cu   -0.02461    0.01065    0.01062
 12 Cu   -0.01800    0.00932    0.02181
 13 Cu   -0.01445    0.01106    0.00430
 14 Cu   -0.00381   -0.00472    0.00411
 15 Cu   -0.00713   -0.02401    0.01365
 16 Cu   -0.00775    0.00205   -0.01190
 17 Cu   -0.02218   -0.01675    0.01768
 18 Cu    0.00985    0.00149   -0.03121
 19 Cu   -0.00860   -0.00752   -0.01008
 20 Cu   -0.01664   -0.03119   -0.02728
 21 Cu    0.00672    0.04425   -0.02742
 22 Cu    0.01070    0.02036   -0.03762
 23 Cu    0.05069   -0.01819    0.02420
 24 Cu    0.00946    0.00567    0.03171
 25 Cu   -0.02228   -0.00211   -0.02565
 26 Cu   -0.00745   -0.01148   -0.00471
 27 Cu    0.02009    0.01289   -0.00326
 28 Cu    0.00689    0.00032    0.01859
 29 Cu    0.01075    0.00401   -0.00735
 30 Cu   -0.01233    0.02558   -0.01732
 31 Cu   -0.00650   -0.00991    0.02231
 32 Cu   -0.01786   -0.01475    0.00263
 33 Cu   -0.01050    0.02443    0.00136
 34 Cu    0.00122   -0.00638   -0.01655
 35 Cu   -0.00129    0.01975    0.02215
 36 Cu   -0.00329    0.00641   -0.03590
 37 Cu    0.00853   -0.00920    0.02171
 38 Cu    0.01111    0.00813   -0.00753
 39 Cu    0.00797    0.00258   -0.01736
 40 Cu   -0.00525    0.01471   -0.02532
 41 Cu   -0.00793    0.00572    0.01337
 42 Cu   -0.01334    0.00641    0.01995
 43 Cu    0.00908   -0.00286   -0.01402
 44 Cu   -0.01895   -0.01013   -0.00092
 45 Cu    0.00486    0.02647    0.00598
 46 Cu    0.02741    0.00418    0.04916
 47 Cu    0.03522    0.00088    0.01189
 48 Cu   -0.02203   -0.01968    0.01295
 49 Cu    0.02349    0.00283    0.00593
 50 Cu    0.00610    0.02682    0.02478
 51 Cu   -0.01189    0.00858    0.00582
 52 Cu   -0.00523   -0.00737    0.01354
 53 Cu    0.00757   -0.01186    0.00934
 54 Cl    0.01287   -0.01583   -0.04771
 55 Cl    0.03476   -0.01634    0.00927
 56 Cl   -0.13228    0.05496   -0.02665
 57 Cl    0.12701   -0.05651   -0.01971
 58 Cl   -0.03604    0.03609   -0.06354
 59 Cl   -0.01692   -0.00406    0.00032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.847783    0.051149   10.016631    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.170377    2.290955   10.002301    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.232846    0.025055   10.036709    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.564942    2.323255   10.031518    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.873579    3.032839   12.123322    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.555404    0.780693   12.176048    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.490819    3.040323   12.148892    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.182377    0.778176   12.102972    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.505149    1.513453   14.271055    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814957    3.779574   14.267958    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894138    1.509254   14.281251    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204653    3.773882   14.276749    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.909392   -0.017948   16.422155    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.218358    2.244710   16.425429    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.291971   -0.015079   16.407458    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.597903    2.253914   16.416988    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894556    2.989231   18.557367    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.599205    0.722869   18.526784    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.515330    3.006337   18.532673    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.224951    0.729830   18.586167    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.527330    1.474151   20.687951    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.824506    3.737245   20.692102    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.918742    1.480752   20.656652    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188925    3.762201   20.646618    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.481810    4.584528   10.004374    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.889443    4.556765   10.051975    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.190889    5.315146   12.127580    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.798344    5.307744   12.103386    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123117    6.048942   14.269401    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518977    6.038412   14.276293    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.530073    4.514265   16.418197    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.912308    4.510532   16.400966    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.214895    5.273715   18.557634    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.842118    5.251522   18.578142    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.145128    5.993900   20.681051    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.526044    6.003664   20.654615    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.471408    0.029745   10.018858    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.794955    2.289683   10.015866    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.105057    3.047737   12.119621    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.790850    0.772625   12.116341    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.122701    1.517953   14.279992    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434992    3.775084   14.274181    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.515055   -0.010737   16.416032    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.831267    2.251458   16.417510    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.138596    2.996594   18.573660    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.828934    0.728546   18.569665    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.130890    1.474299   20.671388    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.425280    3.722702   20.651402    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.090310    4.572884   10.018319    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.420773    5.309107   12.173122    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743567    6.048926   14.282570    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.142879    4.518466   16.406228    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.459404    5.261280   18.509027    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.761734    6.026988   20.653429    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.460773    3.031833   22.593035    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.509589    3.040934    8.106952    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.638087    5.156910   22.568277    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.285237    0.932402    8.115677    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.476963    5.255868    8.136118    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.648838    0.711079   22.555536    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 18:00:43 -4312.100483  -2.30
iter:   2 18:01:30 -4311.763558  -2.87  -2.39
iter:   3 18:02:16 -4311.620326  -3.53  -2.62
iter:   4 18:03:02 -4311.549382c -4.46  -2.75
iter:   5 18:03:49 -4311.539353c -3.87  -2.99
iter:   6 18:04:28 -4311.536664c -4.99  -3.32
iter:   7 18:05:08 -4311.537022c -4.63  -3.41
iter:   8 18:05:51 -4311.536492c -5.25  -3.56
iter:   9 18:06:37 -4311.535912c -5.77  -3.82
iter:  10 18:07:24 -4311.535470c -5.61  -3.91
iter:  11 18:08:11 -4311.535584c -5.67  -4.03c
iter:  12 18:08:58 -4311.535518c -6.70  -4.26c
iter:  13 18:09:44 -4311.535454c -6.74  -4.38c
iter:  14 18:10:30 -4311.535408c -6.83  -4.39c
iter:  15 18:11:16 -4311.535408c -6.76  -4.51c
iter:  16 18:12:02 -4311.535403c -7.45c -4.60c

Converged after 16 iterations.

Dipole moment: (-18.622642, -9.947141, -0.005674) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +439.263527
Potential:     -478.500831
External:        +0.000000
XC:            -4271.357318
Entropy (-ST):   -0.521966
Local:           -0.679798
--------------------------
Free energy:   -4311.796386
Extrapolated:  -4311.535403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.22876    1.13464
  0   317      0.25682    0.99514
  0   318      0.28398    0.86026
  0   319      0.47717    0.19714

  1   316     -0.25814    1.98835
  1   317     -0.13769    1.96167
  1   318     -0.09999    1.94461
  1   319      0.36359    0.50800


Fermi level: 0.25585

No gap

Forces in eV/Ang:
  0 Cu    0.01964   -0.04004   -0.00364
  1 Cu    0.00467   -0.02027    0.01340
  2 Cu    0.00692   -0.03686    0.01784
  3 Cu    0.00488   -0.01039    0.01933
  4 Cu    0.03009    0.01957   -0.01206
  5 Cu    0.03716   -0.01089   -0.02999
  6 Cu    0.00220    0.01199    0.01205
  7 Cu   -0.01708   -0.00350    0.02557
  8 Cu    0.01778   -0.01253   -0.00607
  9 Cu    0.00872   -0.00207    0.00526
 10 Cu   -0.00341    0.00238   -0.01488
 11 Cu   -0.01384    0.02614   -0.03316
 12 Cu   -0.00940   -0.00933    0.01141
 13 Cu   -0.01884    0.01987   -0.03836
 14 Cu   -0.02161    0.00848    0.02072
 15 Cu   -0.02948   -0.01481   -0.01084
 16 Cu    0.05351    0.02136    0.03635
 17 Cu   -0.00108    0.02819   -0.01999
 18 Cu    0.02350   -0.04150    0.01635
 19 Cu   -0.02955   -0.01421   -0.00186
 20 Cu   -0.04367    0.00499   -0.00586
 21 Cu    0.01228    0.03365   -0.01942
 22 Cu    0.03116   -0.01078    0.01273
 23 Cu    0.04095   -0.05058    0.03220
 24 Cu    0.05347   -0.02916    0.01434
 25 Cu   -0.01596   -0.00597   -0.00779
 26 Cu   -0.01255   -0.03520   -0.01644
 27 Cu    0.01202    0.01212    0.00823
 28 Cu    0.00292    0.00444   -0.01055
 29 Cu   -0.02754    0.01868   -0.00429
 30 Cu   -0.02935    0.02746   -0.01080
 31 Cu   -0.00690    0.02081    0.03767
 32 Cu    0.00519   -0.04822    0.00757
 33 Cu   -0.01208    0.02588    0.01532
 34 Cu    0.00849    0.03790   -0.02237
 35 Cu    0.02982   -0.03578    0.01953
 36 Cu   -0.02946    0.01022   -0.01533
 37 Cu    0.01522    0.02808    0.03093
 38 Cu   -0.00386   -0.01453   -0.01513
 39 Cu    0.02440    0.02532    0.03082
 40 Cu   -0.00749   -0.00848   -0.01416
 41 Cu    0.00861    0.00375   -0.00967
 42 Cu    0.02810   -0.00391   -0.01087
 43 Cu   -0.00522   -0.00854    0.00967
 44 Cu   -0.04487   -0.01816    0.01252
 45 Cu    0.00730    0.04690    0.02809
 46 Cu    0.00128    0.02287   -0.01946
 47 Cu    0.03284    0.01875    0.01155
 48 Cu   -0.02641    0.01420    0.00535
 49 Cu   -0.00464   -0.01962   -0.02467
 50 Cu    0.00641   -0.00752   -0.02730
 51 Cu   -0.02125   -0.00637    0.01951
 52 Cu   -0.03837   -0.00731    0.05129
 53 Cu    0.00386    0.00584   -0.01324
 54 Cl    0.03370   -0.03086   -0.09652
 55 Cl   -0.02931    0.02252    0.01766
 56 Cl   -0.12240    0.04701    0.02158
 57 Cl    0.13882   -0.06002   -0.05128
 58 Cl   -0.05269    0.04456   -0.05119
 59 Cl   -0.03500    0.00621    0.05203

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.849283    0.048680   10.015241    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.174374    2.291149   10.010383    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.233420    0.017899   10.038258    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.567302    2.323273   10.037022    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.875266    3.033647   12.128532    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.554319    0.782382   12.176449    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.487160    3.043603   12.157950    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.182224    0.773460   12.101524    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.503472    1.512299   14.269093    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.813480    3.780657   14.265312    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894047    1.507782   14.281334    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199786    3.776934   14.279153    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.905348   -0.016142   16.426104    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.216460    2.246551   16.423924    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.289534   -0.015191   16.407906    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.594050    2.249405   16.418070    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892110    2.990417   18.551227    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592183    0.720797   18.529321    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.514750    3.007564   18.524177    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.222965    0.728727   18.580950    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.527111    1.473026   20.677611    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.823011    3.740206   20.684318    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.921228    1.487045   20.643596    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.196798    3.759788   20.639973    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.482120    4.580101   10.014214    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.885959    4.554908   10.051060    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.189477    5.314333   12.133028    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801542    5.312435   12.105834    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124598    6.049707   14.273757    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520081    6.039980   14.275942    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.528178    4.518871   16.415047    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.910239    4.510505   16.402972    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.210124    5.271866   18.555545    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.839028    5.255302   18.577548    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.140843    5.995076   20.675147    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.522505    6.005282   20.655847    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.471419    0.026134   10.008677    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.798240    2.286392   10.028050    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.105356    3.050748   12.122456    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.790204    0.774258   12.116094    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.121062    1.521082   14.277037    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.433895    3.776804   14.277109    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.513708   -0.008135   16.418643    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.831584    2.251301   16.414158    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.131915    2.993639   18.574243    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.829858    0.734726   18.571299    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.132267    1.477098   20.684742    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.431872    3.723699   20.647878    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.088902    4.569669   10.021534    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425292    5.310378   12.177008    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745184    6.055296   14.287257    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.139377    4.518620   16.407401    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.456166    5.261003   18.509250    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.762155    6.024156   20.652958    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.467671    3.025881   22.585931    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.532362    3.030228    8.110678    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.577762    5.187945   22.560267    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.336590    0.905203    8.121441    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.455429    5.268458    8.125811    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.673423    0.698003   22.556054    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 18:13:12 -4311.726348  -2.86
iter:   2 18:13:59 -4311.702392  -3.31  -2.67
iter:   3 18:14:46 -4311.567781c -3.88  -2.71
iter:   4 18:15:33 -4311.553429c -5.24  -3.09
iter:   5 18:16:21 -4311.551750c -4.34  -3.30
iter:   6 18:17:08 -4311.550228c -5.44  -3.59
iter:   7 18:17:55 -4311.550157c -5.36  -3.75
iter:   8 18:18:42 -4311.550130c -5.80  -3.86
iter:   9 18:19:30 -4311.550052c -6.54  -4.09c
iter:  10 18:20:17 -4311.549974c -6.69  -4.21c
iter:  11 18:21:05 -4311.549977c -6.55  -4.30c
iter:  12 18:21:52 -4311.549959c -6.74  -4.38c
iter:  13 18:22:39 -4311.549954c -7.91c -4.69c

Converged after 13 iterations.

Dipole moment: (-17.939356, -9.972280, 0.004385) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +439.620877
Potential:     -478.781606
External:        +0.000000
XC:            -4271.449277
Entropy (-ST):   -0.522895
Local:           -0.678499
--------------------------
Free energy:   -4311.811401
Extrapolated:  -4311.549954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.22526    1.13961
  0   317      0.25404    0.99663
  0   318      0.27825    0.87619
  0   319      0.47401    0.19835

  1   316     -0.26090    1.98838
  1   317     -0.13720    1.96054
  1   318     -0.10638    1.94668
  1   319      0.36168    0.50584


Fermi level: 0.25336

No gap

Forces in eV/Ang:
  0 Cu    0.01469   -0.03623   -0.01125
  1 Cu    0.00357   -0.00969   -0.00775
  2 Cu    0.01046   -0.00880    0.00488
  3 Cu   -0.00748   -0.02679   -0.00101
  4 Cu    0.02007    0.01345   -0.02210
  5 Cu    0.04032   -0.01909   -0.03417
  6 Cu    0.01685   -0.00141   -0.00399
  7 Cu   -0.00882    0.01032    0.02712
  8 Cu    0.01465    0.00120    0.00517
  9 Cu    0.00786    0.00281    0.02714
 10 Cu   -0.00866    0.01244   -0.01354
 11 Cu   -0.00188    0.02058   -0.02547
 12 Cu    0.00144   -0.01110   -0.01234
 13 Cu   -0.01779    0.01716   -0.05288
 14 Cu   -0.02253    0.01173    0.02257
 15 Cu   -0.02278    0.00918   -0.01836
 16 Cu    0.04723    0.01468    0.04665
 17 Cu    0.00879    0.04210   -0.01935
 18 Cu    0.01817   -0.04195    0.01992
 19 Cu   -0.02674   -0.00814   -0.00723
 20 Cu   -0.02694    0.01060    0.01173
 21 Cu    0.02857    0.01314   -0.00893
 22 Cu    0.00649   -0.02623    0.04971
 23 Cu    0.00620   -0.03290    0.04068
 24 Cu    0.04002   -0.03607   -0.00765
 25 Cu   -0.01543   -0.00023   -0.02556
 26 Cu   -0.00669   -0.02166   -0.03102
 27 Cu    0.00150    0.00189    0.01183
 28 Cu   -0.00120    0.00095   -0.01358
 29 Cu   -0.03399    0.02360   -0.00048
 30 Cu   -0.02811    0.00998   -0.00767
 31 Cu   -0.01972    0.02451    0.02937
 32 Cu    0.01478   -0.03227    0.01949
 33 Cu   -0.01636    0.01368    0.00594
 34 Cu    0.01128    0.04667   -0.01277
 35 Cu    0.02274   -0.03715    0.01211
 36 Cu   -0.01600    0.01942    0.01539
 37 Cu    0.01272    0.02410    0.00398
 38 Cu    0.00228   -0.01598   -0.01336
 39 Cu    0.02049    0.01141    0.02569
 40 Cu    0.00368   -0.01606   -0.00315
 41 Cu    0.01205    0.00189   -0.01045
 42 Cu    0.02885   -0.01332   -0.01701
 43 Cu   -0.01870   -0.00149    0.00435
 44 Cu   -0.01237    0.00019    0.01515
 45 Cu   -0.00043    0.00886    0.02675
 46 Cu    0.00531    0.01409   -0.03942
 47 Cu    0.02249    0.02248    0.01843
 48 Cu   -0.00588    0.01651   -0.00619
 49 Cu   -0.01867   -0.01652   -0.03882
 50 Cu   -0.00245   -0.03032   -0.04286
 51 Cu   -0.01289   -0.00885    0.01959
 52 Cu   -0.03660   -0.00026    0.04585
 53 Cu    0.00439    0.00547   -0.00859
 54 Cl    0.03175   -0.02959   -0.08445
 55 Cl   -0.05034    0.03007    0.04787
 56 Cl   -0.07273    0.02555    0.02300
 57 Cl    0.10782   -0.04974   -0.02139
 58 Cl   -0.02680    0.01283   -0.00587
 59 Cl   -0.04084    0.03073    0.04344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.853527    0.039806   10.015527    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.176487    2.286627   10.018045    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.237149    0.009412   10.032811    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.568426    2.317226   10.035148    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879810    3.035558   12.126948    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.560141    0.780284   12.170226    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.487805    3.044933   12.165918    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.185061    0.769349   12.104228    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.505018    1.510389   14.268169    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814143    3.781098   14.266199    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893606    1.507468   14.278564    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.195178    3.782079   14.275996    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.901293   -0.015916   16.428214    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211341    2.250964   16.416645    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.283777   -0.014899   16.412624    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587938    2.246262   16.417838    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897822    2.993093   18.555769    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587187    0.724223   18.531257    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.518902    3.002248   18.519331    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217394    0.727194   18.574255    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.523343    1.468382   20.668458    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.831834    3.750266   20.673979    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.923131    1.485740   20.645712    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.210383    3.751546   20.647874    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.489114    4.572794   10.022246    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.879226    4.552890   10.037395    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.188065    5.310057   12.129315    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806557    5.313994   12.110655    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126493    6.049333   14.275491    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517149    6.044018   14.274098    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.521179    4.524419   16.411914    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.904545    4.512728   16.410557    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.209164    5.264766   18.561939    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.832336    5.261648   18.578518    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.142718    6.002349   20.667684    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.526205    6.004975   20.666283    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.470590    0.027889    9.998666    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.801499    2.287227   10.035178    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.108870    3.050116   12.120957    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.794793    0.775284   12.115620    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.121027    1.521442   14.272277    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434418    3.778252   14.278018    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.514841   -0.008279   16.420495    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.828924    2.250681   16.412666    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127596    2.992773   18.576828    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.830887    0.738514   18.576673    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.134518    1.484221   20.690099    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.446848    3.727648   20.653878    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.087675    4.567608   10.018776    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.428999    5.308403   12.172234    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746594    6.056427   14.284994    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.133442    4.518010   16.412866    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.450006    5.259848   18.518290    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.767030    6.020752   20.657983    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.487230    3.012095   22.569828    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.518745    3.038093    8.116321    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.546682    5.200029   22.564296    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.375121    0.888565    8.114890    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.436856    5.287800    8.109551    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.653431    0.701436   22.565774    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 18:23:51 -4311.687561  -2.85
iter:   2 18:24:38 -4311.707184  -3.43  -2.76
iter:   3 18:25:25 -4311.578906c -4.00  -2.72
iter:   4 18:26:12 -4311.569656c -4.94  -3.16
iter:   5 18:26:51 -4311.568060c -4.45  -3.32
iter:   6 18:27:30 -4311.566563c -5.20  -3.56
iter:   7 18:28:15 -4311.566643c -5.63  -3.76
iter:   8 18:29:02 -4311.566681c -5.71  -3.86
iter:   9 18:29:49 -4311.566512c -6.33  -4.07c
iter:  10 18:30:36 -4311.566363c -5.83  -4.22c
iter:  11 18:31:23 -4311.566368c -6.69  -4.37c
iter:  12 18:32:11 -4311.566341c -6.49  -4.48c
iter:  13 18:33:09 -4311.566346c -7.57c -4.66c

Converged after 13 iterations.

Dipole moment: (-17.022222, -9.493941, 0.017589) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.862709
Potential:     -478.167060
External:        +0.000000
XC:            -4271.318825
Entropy (-ST):   -0.523635
Local:           -0.681353
--------------------------
Free energy:   -4311.828163
Extrapolated:  -4311.566346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.22657    1.12389
  0   317      0.24908    1.01200
  0   318      0.27545    0.88071
  0   319      0.47103    0.20031

  1   316     -0.26238    1.98834
  1   317     -0.13836    1.96026
  1   318     -0.11023    1.94768
  1   319      0.35787    0.51311


Fermi level: 0.25148

No gap

Forces in eV/Ang:
  0 Cu    0.00494   -0.01379   -0.02863
  1 Cu   -0.00521    0.00558   -0.01869
  2 Cu    0.00544    0.02285   -0.00731
  3 Cu   -0.01355   -0.02470   -0.01513
  4 Cu   -0.00336    0.00066   -0.03177
  5 Cu    0.02162   -0.01703   -0.02233
  6 Cu    0.02962   -0.01535   -0.02025
  7 Cu    0.00328    0.02063    0.01412
  8 Cu    0.00460    0.01410    0.01630
  9 Cu    0.00226    0.00876    0.03681
 10 Cu   -0.00895    0.01713   -0.00886
 11 Cu    0.01382    0.00510    0.00115
 12 Cu    0.00765   -0.00402   -0.03597
 13 Cu   -0.00919    0.00278   -0.03220
 14 Cu   -0.01104    0.00977    0.00684
 15 Cu   -0.00313    0.03121   -0.01326
 16 Cu    0.01489   -0.00475    0.03811
 17 Cu    0.01769    0.02969   -0.00393
 18 Cu   -0.00541   -0.01647    0.01422
 19 Cu   -0.01307    0.01158   -0.00534
 20 Cu    0.01057    0.01882    0.01534
 21 Cu    0.02298   -0.02033    0.00263
 22 Cu   -0.01980   -0.03001    0.05305
 23 Cu   -0.03161    0.00556    0.00194
 24 Cu   -0.00018   -0.01893   -0.01763
 25 Cu    0.00225    0.00125   -0.01489
 26 Cu    0.00597    0.00175   -0.03940
 27 Cu   -0.01181   -0.01593    0.00578
 28 Cu   -0.00684   -0.00199   -0.00790
 29 Cu   -0.02185    0.01344    0.00522
 30 Cu   -0.01560   -0.01361    0.00292
 31 Cu   -0.02182    0.01590    0.00246
 32 Cu    0.01586    0.00323    0.02680
 33 Cu   -0.01560   -0.00576   -0.01104
 34 Cu    0.00979    0.02758    0.01920
 35 Cu    0.00557   -0.01451   -0.00665
 36 Cu    0.01206    0.01172    0.04051
 37 Cu    0.00391    0.00376   -0.02236
 38 Cu    0.00756   -0.00920   -0.00733
 39 Cu    0.00980   -0.00890    0.00098
 40 Cu    0.00983   -0.01495    0.01123
 41 Cu    0.00496   -0.00057   -0.00552
 42 Cu    0.00622   -0.01218   -0.01553
 43 Cu   -0.02173    0.00422   -0.00316
 44 Cu    0.03404    0.01957    0.00738
 45 Cu   -0.00939   -0.03801    0.00766
 46 Cu    0.00453   -0.00583   -0.04232
 47 Cu   -0.00472    0.01147    0.00932
 48 Cu    0.02433    0.00764   -0.01125
 49 Cu   -0.02537   -0.00438   -0.03904
 50 Cu   -0.01212   -0.03413   -0.02966
 51 Cu   -0.00170   -0.00286    0.00858
 52 Cu   -0.01457    0.01044    0.01290
 53 Cu    0.00419    0.00668   -0.00208
 54 Cl    0.03404   -0.02209   -0.00544
 55 Cl   -0.02780    0.01180    0.03989
 56 Cl   -0.05851    0.03447    0.00947
 57 Cl    0.10033   -0.05880    0.02165
 58 Cl   -0.01670    0.00300    0.04042
 59 Cl   -0.02621    0.02820    0.01566

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.856409    0.030929   10.005107    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.177940    2.285444   10.024324    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.239088    0.003559   10.030522    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.566866    2.309851   10.035396    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883413    3.038200   12.124364    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.566589    0.777631   12.161861    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.489453    3.046464   12.173323    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.185384    0.768361   12.107596    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.505978    1.511260   14.268065    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814298    3.784089   14.271066    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891100    1.509855   14.274620    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.191673    3.789124   14.274351    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898433   -0.015919   16.425610    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204967    2.255644   16.404520    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276864   -0.012657   16.418317    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581295    2.247167   16.415982    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.903745    2.994960   18.561513    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583932    0.731613   18.532403    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.521226    2.995197   18.512639    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.209928    0.726530   18.565085    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.522238    1.469352   20.659499    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.840595    3.753559   20.663367    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.921856    1.483638   20.649890    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.214617    3.745838   20.647977    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.493466    4.562112   10.030626    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.874469    4.550261   10.027846    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.186732    5.306973   12.124009    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808627    5.316632   12.116374    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127001    6.049692   14.277419    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511085    6.050958   14.273146    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.512678    4.528800   16.409005    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896184    4.517413   16.417887    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.209200    5.259025   18.568806    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.823730    5.267007   18.577189    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.142751    6.013228   20.666021    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.526190    6.000157   20.670513    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.470521    0.031077    9.995004    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.807815    2.287073   10.044030    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.111002    3.050101   12.120489    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798005    0.776868   12.116570    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.121259    1.520965   14.269230    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434883    3.780608   14.278104    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.517366   -0.009241   16.420121    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823261    2.250795   16.410041    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.125645    2.993492   18.579772    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.830246    0.738597   18.582453    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.138446    1.488477   20.695366    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.459137    3.733378   20.657398    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.088823    4.567300   10.016153    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.427287    5.307317   12.163967    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745787    6.054449   14.278917    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127587    4.516754   16.419104    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440398    5.260663   18.527044    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770479    6.018537   20.659611    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.498321    3.003079   22.555855    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.537916    3.027198    8.126558    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.456462    5.246427   22.560904    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.467518    0.839442    8.119492    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.415969    5.300959    8.099328    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.663100    0.696472   22.574559    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 18:34:44 -4311.631692  -2.69
iter:   2 18:35:46 -4311.604909  -3.73  -2.88
iter:   3 18:36:47 -4311.594229c -4.37  -3.01
iter:   4 18:37:56 -4311.582468c -4.94  -3.10
iter:   5 18:39:11 -4311.580870c -4.24  -3.25
iter:   6 18:40:20 -4311.578652c -4.93  -3.56
iter:   7 18:41:32 -4311.580022c -4.91  -3.70
iter:   8 18:42:43 -4311.578970c -5.86  -3.88
iter:   9 18:43:45 -4311.578516c -5.40  -4.00c
iter:  10 18:44:47 -4311.578532c -6.29  -4.21c
iter:  11 18:45:49 -4311.578516c -7.02  -4.27c
iter:  12 18:46:51 -4311.578492c -6.43  -4.27c
iter:  13 18:47:54 -4311.578475c -7.19  -4.55c
iter:  14 18:49:09 -4311.578458c -7.17  -4.71c
iter:  15 18:50:00 -4311.578455c -7.32  -4.79c
iter:  16 18:50:46 -4311.578453c -7.67c -4.88c

Converged after 16 iterations.

Dipole moment: (-15.602730, -9.573822, 0.014436) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +439.077422
Potential:     -478.331899
External:        +0.000000
XC:            -4271.380982
Entropy (-ST):   -0.524267
Local:           -0.680861
--------------------------
Free energy:   -4311.840586
Extrapolated:  -4311.578453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.22764    1.14184
  0   317      0.25346    1.01374
  0   318      0.27981    0.88252
  0   319      0.47562    0.20055

  1   316     -0.26050    1.98866
  1   317     -0.13272    1.95990
  1   318     -0.11206    1.95092
  1   319      0.36148    0.51738


Fermi level: 0.25620

No gap

Forces in eV/Ang:
  0 Cu    0.03294   -0.01077    0.00873
  1 Cu   -0.00785    0.01513   -0.01879
  2 Cu   -0.00268    0.04098   -0.01630
  3 Cu   -0.01299   -0.00979   -0.02155
  4 Cu   -0.02156   -0.00381   -0.02634
  5 Cu   -0.00292   -0.00867   -0.00113
  6 Cu    0.03269   -0.02614   -0.02394
  7 Cu    0.01067    0.01597   -0.01037
  8 Cu   -0.00300    0.01091    0.01532
  9 Cu    0.00116    0.00890    0.02683
 10 Cu   -0.00505    0.01684   -0.00619
 11 Cu    0.01784   -0.01184    0.01335
 12 Cu   -0.00331    0.01000   -0.04337
 13 Cu   -0.00835   -0.00842    0.01360
 14 Cu    0.00672    0.00333   -0.00679
 15 Cu    0.01553    0.03576    0.00298
 16 Cu   -0.02268   -0.01290    0.00595
 17 Cu    0.01629    0.00237    0.00388
 18 Cu   -0.01999    0.01292    0.00939
 19 Cu    0.00384    0.02237    0.01318
 20 Cu    0.03554    0.01306    0.01713
 21 Cu    0.00659   -0.03237    0.01776
 22 Cu   -0.03008   -0.01048    0.04091
 23 Cu   -0.03653    0.03108    0.01078
 24 Cu   -0.03285    0.00525   -0.02146
 25 Cu    0.01389    0.00604   -0.02066
 26 Cu    0.00767    0.01691   -0.02963
 27 Cu   -0.01378   -0.02476   -0.01784
 28 Cu   -0.00844   -0.00100   -0.00297
 29 Cu   -0.00308   -0.00442    0.00480
 30 Cu   -0.00819   -0.02202    0.01927
 31 Cu   -0.01189    0.00014   -0.01074
 32 Cu    0.00066    0.03415    0.00732
 33 Cu   -0.00045   -0.01565   -0.01599
 34 Cu   -0.02845    0.01378   -0.00283
 35 Cu   -0.01360    0.02065   -0.00420
 36 Cu    0.04187   -0.00257    0.05294
 37 Cu    0.00602   -0.02470   -0.03353
 38 Cu    0.01440   -0.00543    0.00279
 39 Cu    0.00538   -0.02839   -0.01633
 40 Cu    0.00590   -0.00593    0.01579
 41 Cu   -0.00580   -0.00127   -0.00471
 42 Cu   -0.02529   -0.00453   -0.00989
 43 Cu   -0.00811    0.00505    0.00421
 44 Cu    0.05415    0.01780   -0.01420
 45 Cu   -0.00693   -0.05180   -0.02161
 46 Cu    0.00559   -0.02464   -0.03395
 47 Cu   -0.02413    0.00193    0.01742
 48 Cu    0.03885   -0.01390   -0.00362
 49 Cu   -0.01393    0.00696   -0.01562
 50 Cu   -0.01990   -0.01850   -0.00895
 51 Cu    0.00522    0.00830   -0.00725
 52 Cu    0.01707    0.01366   -0.01521
 53 Cu   -0.00111    0.00095    0.02464
 54 Cl    0.02579   -0.01297    0.04447
 55 Cl   -0.03899    0.01444    0.00055
 56 Cl    0.00017    0.00760    0.02403
 57 Cl    0.05483   -0.03884    0.01156
 58 Cl   -0.00129    0.00078    0.06654
 59 Cl   -0.03834    0.02396   -0.01206

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.861041    0.026926   10.003833    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.176556    2.286162   10.022840    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.239402    0.006240   10.026146    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.564898    2.307023   10.030491    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882448    3.038949   12.118651    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.568789    0.775587   12.157757    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.493763    3.043545   12.171310    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.186724    0.769732   12.107727    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.506647    1.511728   14.269634    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814967    3.785099   14.274046    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890300    1.511990   14.272115    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.192501    3.789465   14.273857    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897464   -0.014936   16.421044    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202657    2.256138   16.404246    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275990   -0.012017   16.419459    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581514    2.250703   16.416367    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.905253    2.994009   18.567352    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585655    0.733721   18.533287    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.521230    2.994092   18.514319    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.208539    0.728550   18.566631    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.524969    1.470141   20.661310    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.844613    3.752411   20.663464    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.919508    1.480425   20.659147    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.214168    3.746102   20.655065    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.491863    4.560400   10.027979    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.874150    4.550428   10.019744    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.186698    5.306514   12.117089    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807916    5.313677   12.114492    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126439    6.049219   14.276555    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.509003    6.051864   14.272029    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509562    4.527969   16.410648    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893240    4.518509   16.420625    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.210454    5.259343   18.573180    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.822232    5.267277   18.576331    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.141340    6.017234   20.666838    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.527199    6.000959   20.673704    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.473580    0.032817    9.998729    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.808898    2.285962   10.038807    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.113095    3.048761   12.117999    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.800422    0.774744   12.114402    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.122173    1.519724   14.268749    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434657    3.780737   14.276737    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.515787   -0.010268   16.420015    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821764    2.251072   16.410674    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.131173    2.995566   18.579394    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.829956    0.733903   18.582205    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.138966    1.488255   20.690831    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.460850    3.734603   20.663327    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.091738    4.566455   10.012912    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425715    5.307028   12.158696    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743779    6.051446   14.275823    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126655    4.517406   16.420761    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440286    5.261798   18.530546    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.772366    6.018195   20.664330    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.502981    3.000749   22.557413    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.529292    3.029933    8.125707    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.449246    5.250421   22.567405    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.484762    0.830014    8.115569    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.416958    5.304612    8.100890    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.648067    0.700578   22.578937    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 18:51:58 -4311.699591  -3.25
iter:   2 18:52:44 -4311.622085  -3.65  -2.75
iter:   3 18:53:29 -4311.603985c -4.19  -3.01
iter:   4 18:54:15 -4311.585918c -5.23  -3.14
iter:   5 18:55:01 -4311.585251c -4.98  -3.49
iter:   6 18:55:48 -4311.584859c -5.88  -3.80
iter:   7 18:56:33 -4311.584776c -6.26  -3.98
iter:   8 18:57:11 -4311.584748c -6.93  -4.09c
iter:   9 18:57:49 -4311.584751c -6.50  -4.19c
iter:  10 18:58:30 -4311.584746c -6.86  -4.43c
iter:  11 18:59:17 -4311.584736c -7.66c -4.52c

Converged after 11 iterations.

Dipole moment: (-15.323982, -9.655439, 0.008299) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.869933
Potential:     -478.221998
External:        +0.000000
XC:            -4271.286475
Entropy (-ST):   -0.524138
Local:           -0.684127
--------------------------
Free energy:   -4311.846805
Extrapolated:  -4311.584736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.22935    1.14011
  0   317      0.25329    1.02133
  0   318      0.28286    0.87418
  0   319      0.47731    0.19995

  1   316     -0.26031    1.98879
  1   317     -0.13231    1.96027
  1   318     -0.11242    1.95174
  1   319      0.36224    0.51968


Fermi level: 0.25756

No gap

Forces in eV/Ang:
  0 Cu    0.02303   -0.00107    0.01528
  1 Cu   -0.00663    0.00637   -0.01162
  2 Cu    0.00939    0.03083   -0.01929
  3 Cu   -0.00180   -0.00611   -0.01724
  4 Cu   -0.00979   -0.00063   -0.01230
  5 Cu   -0.00550   -0.00344    0.00931
  6 Cu    0.01373   -0.01436   -0.01510
  7 Cu    0.00293    0.00956   -0.00963
  8 Cu   -0.00149    0.00555    0.00548
  9 Cu   -0.00075    0.00147    0.00798
 10 Cu   -0.00120    0.01104   -0.00440
 11 Cu    0.01286   -0.01298    0.00323
 12 Cu   -0.00706    0.00810   -0.01963
 13 Cu   -0.00284   -0.00920    0.02455
 14 Cu    0.00911    0.00136   -0.01220
 15 Cu    0.01230    0.01796    0.00298
 16 Cu   -0.02194   -0.00258    0.00270
 17 Cu    0.01632   -0.01046   -0.00238
 18 Cu   -0.01170    0.01610    0.01673
 19 Cu    0.00648    0.01432    0.01571
 20 Cu    0.02249    0.00867    0.00638
 21 Cu   -0.00837   -0.02050    0.01120
 22 Cu   -0.01510    0.00980    0.01485
 23 Cu   -0.02586    0.02528   -0.00657
 24 Cu   -0.02067    0.01512   -0.01368
 25 Cu    0.02100    0.00168    0.00260
 26 Cu    0.00648    0.00589   -0.00791
 27 Cu   -0.00874   -0.01747   -0.01601
 28 Cu   -0.00882    0.00303   -0.00957
 29 Cu    0.00179   -0.01278    0.00014
 30 Cu   -0.00142   -0.01422    0.01778
 31 Cu    0.00280   -0.00197   -0.01606
 32 Cu   -0.00494    0.02649    0.00134
 33 Cu    0.00836   -0.01311   -0.00636
 34 Cu   -0.01734   -0.00548   -0.00215
 35 Cu   -0.01329    0.01166   -0.01265
 36 Cu    0.03447   -0.00224    0.04173
 37 Cu    0.00097   -0.01456   -0.02364
 38 Cu    0.00601   -0.00611    0.00460
 39 Cu    0.00384   -0.01826   -0.00572
 40 Cu   -0.00247   -0.00104    0.01415
 41 Cu   -0.00510   -0.00094   -0.00609
 42 Cu   -0.02380    0.00240   -0.00667
 43 Cu    0.00023    0.00111    0.01102
 44 Cu    0.02358    0.00698   -0.00869
 45 Cu   -0.00541   -0.02156   -0.01922
 46 Cu    0.00018   -0.01952   -0.02695
 47 Cu   -0.02881    0.00608    0.01040
 48 Cu    0.01950   -0.02346    0.00995
 49 Cu   -0.00690    0.00319    0.00397
 50 Cu   -0.01132   -0.00569    0.00044
 51 Cu    0.00335    0.01147   -0.01102
 52 Cu    0.01746    0.00945   -0.01433
 53 Cu   -0.01814   -0.00279    0.02570
 54 Cl    0.02686   -0.00692    0.05105
 55 Cl   -0.02485    0.00504   -0.02443
 56 Cl    0.00999    0.00953    0.00311
 57 Cl    0.03569   -0.03217    0.00306
 58 Cl    0.00036    0.00780    0.02570
 59 Cl   -0.03540    0.01834   -0.00888

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.865975    0.022663   10.002477    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.175081    2.286927   10.021260    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.239736    0.009095   10.021483    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.562802    2.304010   10.025266    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881420    3.039746   12.112566    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.571133    0.773410   12.153385    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.498354    3.040436   12.169167    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188152    0.771192   12.107866    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507360    1.512226   14.271304    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815681    3.786176   14.277220    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889448    1.514265   14.269446    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.193382    3.789829   14.273330    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896432   -0.013888   16.416181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200197    2.256664   16.403954    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275059   -0.011335   16.420676    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581747    2.254470   16.416778    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.906859    2.992996   18.573572    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587490    0.735966   18.534228    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.521234    2.992915   18.516109    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207060    0.730702   18.568277    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.527878    1.470981   20.663238    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.848893    3.751188   20.663568    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.917006    1.477002   20.669007    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.213689    3.746383   20.662614    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.490155    4.558577   10.025158    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873810    4.550607   10.011113    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.186662    5.306025   12.109718    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807159    5.310531   12.112487    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125840    6.048716   14.275634    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.506786    6.052828   14.270840    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506242    4.527084   16.412399    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890103    4.519676   16.423542    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.211789    5.259682   18.577838    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.820637    5.267564   18.575417    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.139837    6.021502   20.667709    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.528274    6.001814   20.677103    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.476839    0.034670   10.002696    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810052    2.284778   10.033243    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.115326    3.047334   12.115346    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.802997    0.772481   12.112093    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123147    1.518402   14.268236    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434417    3.780875   14.275280    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.514106   -0.011361   16.419901    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820169    2.251366   16.411349    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.137061    2.997775   18.578991    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.829647    0.728902   18.581941    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.139519    1.488017   20.686000    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.462675    3.735909   20.669642    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.094843    4.565556   10.009461    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.424040    5.306721   12.153082    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741641    6.048247   14.272528    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125662    4.518100   16.422527    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440166    5.263007   18.534276    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.774377    6.017832   20.669358    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.507946    2.998267   22.559072    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.520105    3.032846    8.124801    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.441558    5.254675   22.574329    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.503131    0.819971    8.111390    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.418012    5.308504    8.102555    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.632053    0.704953   22.583600    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 19:00:28 -4311.748869  -3.17
iter:   2 19:01:14 -4311.684156  -3.46  -2.70
iter:   3 19:02:00 -4311.605674c -3.99  -2.81
iter:   4 19:02:43 -4311.589240c -5.32  -3.15
iter:   5 19:03:28 -4311.588535c -4.89  -3.47
iter:   6 19:04:13 -4311.588069c -5.85  -3.77
iter:   7 19:05:00 -4311.587946c -6.05  -3.95
iter:   8 19:05:47 -4311.587913c -6.90  -4.08c
iter:   9 19:06:33 -4311.587923c -6.51  -4.18c
iter:  10 19:07:19 -4311.587915c -6.80  -4.41c
iter:  11 19:07:59 -4311.587907c -7.37  -4.52c
iter:  12 19:08:37 -4311.587902c -7.77c -4.65c

Converged after 12 iterations.

Dipole moment: (-15.045984, -9.746012, 0.002360) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.122542
Potential:     -477.611239
External:        +0.000000
XC:            -4271.148912
Entropy (-ST):   -0.523982
Local:           -0.688302
--------------------------
Free energy:   -4311.849893
Extrapolated:  -4311.587902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.23082    1.13997
  0   317      0.25335    1.02826
  0   318      0.28591    0.86629
  0   319      0.47916    0.19922

  1   316     -0.26019    1.98894
  1   317     -0.13191    1.96067
  1   318     -0.11270    1.95254
  1   319      0.36298    0.52238


Fermi level: 0.25900

No gap

Forces in eV/Ang:
  0 Cu    0.01301    0.00715    0.01763
  1 Cu   -0.00506   -0.00278   -0.00820
  2 Cu    0.02166    0.02130   -0.02471
  3 Cu    0.00762   -0.00460   -0.01806
  4 Cu    0.00137    0.00190    0.00101
  5 Cu   -0.00719    0.00070    0.01561
  6 Cu   -0.00219   -0.00486   -0.00709
  7 Cu   -0.00312    0.00308   -0.00657
  8 Cu   -0.00061    0.00071   -0.00432
  9 Cu   -0.00355   -0.00475   -0.00921
 10 Cu    0.00181    0.00600   -0.00504
 11 Cu    0.00849   -0.01371   -0.00778
 12 Cu   -0.01166    0.00692   -0.00176
 13 Cu    0.00117   -0.00934    0.03002
 14 Cu    0.00968   -0.00060   -0.01944
 15 Cu    0.00854    0.00216   -0.00084
 16 Cu   -0.02065    0.00835    0.00008
 17 Cu    0.01566   -0.02205   -0.01187
 18 Cu   -0.00193    0.01807    0.01754
 19 Cu    0.00828    0.00575    0.01555
 20 Cu    0.00869    0.00391   -0.00021
 21 Cu   -0.02059   -0.00673    0.00672
 22 Cu   -0.00126    0.02875   -0.00080
 23 Cu   -0.01508    0.01862   -0.01392
 24 Cu   -0.00749    0.02269   -0.01125
 25 Cu    0.02746   -0.00335    0.01712
 26 Cu    0.00512   -0.00449    0.01173
 27 Cu   -0.00297   -0.01124   -0.01215
 28 Cu   -0.00941    0.00691   -0.01702
 29 Cu    0.00529   -0.01976   -0.00629
 30 Cu    0.00370   -0.00583    0.01341
 31 Cu    0.01545   -0.00311   -0.02147
 32 Cu   -0.01001    0.01909   -0.00393
 33 Cu    0.01571   -0.00960    0.00105
 34 Cu   -0.00475   -0.02333    0.00361
 35 Cu   -0.01231    0.00281   -0.01561
 36 Cu    0.02820   -0.00140    0.02926
 37 Cu   -0.00229   -0.00458   -0.01636
 38 Cu   -0.00143   -0.00859    0.00637
 39 Cu    0.00405   -0.00847    0.00512
 40 Cu   -0.00898    0.00283    0.01070
 41 Cu   -0.00458    0.00021   -0.00862
 42 Cu   -0.02272    0.00951   -0.00637
 43 Cu    0.00686   -0.00190    0.01514
 44 Cu   -0.00500   -0.00210   -0.00537
 45 Cu   -0.00408    0.00636   -0.01753
 46 Cu   -0.00242   -0.01501   -0.01757
 47 Cu   -0.03076    0.01125    0.00964
 48 Cu    0.00189   -0.03420    0.01766
 49 Cu   -0.00085   -0.00027    0.01950
 50 Cu   -0.00389    0.00561    0.00666
 51 Cu   -0.00051    0.01437   -0.01634
 52 Cu    0.01640    0.00607   -0.01494
 53 Cu   -0.03288   -0.00648    0.02930
 54 Cl    0.02553   -0.00333    0.05432
 55 Cl   -0.01708    0.00125   -0.03206
 56 Cl    0.01402    0.00895   -0.01875
 57 Cl    0.02707   -0.02845    0.01238
 58 Cl   -0.00194    0.00937    0.00169
 59 Cl   -0.02688    0.01395   -0.01027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.869692    0.022382   10.005903    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.174055    2.287400   10.018298    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.242216    0.013826   10.018673    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.563145    2.303048   10.022447    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880888    3.040041   12.110413    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.571190    0.772461   12.154582    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.500734    3.038120   12.166209    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188004    0.773152   12.107738    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507807    1.512849   14.271872    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815737    3.785865   14.278397    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889312    1.516195   14.268101    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.195789    3.787698   14.272026    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895195   -0.013042   16.413160    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199704    2.255276   16.407406    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276380   -0.011011   16.418446    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583442    2.257097   16.416428    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.904697    2.993507   18.575418    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591106    0.734591   18.532081    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.520333    2.994621   18.520049    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207732    0.732585   18.571340    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.530032    1.472937   20.665529    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.846929    3.748280   20.666162    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.916016    1.478548   20.672975    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.209958    3.749128   20.663214    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.488671    4.561115   10.021639    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.877964    4.550852   10.012249    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.187674    5.305779   12.108535    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805946    5.307342   12.110174    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124193    6.049442   14.272603    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.506363    6.050471   14.270445    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505764    4.525023   16.415296    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891431    4.519876   16.421093    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.211291    5.263004   18.577868    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.822632    5.265452   18.574581    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.138486    6.020238   20.667596    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.527273    6.001674   20.674450    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.482058    0.035213   10.010827    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.809643    2.284333   10.028383    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.115857    3.045228   12.115718    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.804603    0.770266   12.112878    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.122460    1.517637   14.270332    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.433991    3.780653   14.273383    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510945   -0.011035   16.417900    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820355    2.251203   16.414186    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.139379    2.998368   18.577739    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.828904    0.726980   18.579088    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.138757    1.485104   20.678782    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.457066    3.737308   20.671574    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.096813    4.561467   10.011544    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.422482    5.306369   12.153478    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.739988    6.046671   14.271494    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125930    4.520026   16.420563    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.442661    5.264353   18.532538    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770457    6.017988   20.673138    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.512289    2.996954   22.565608    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.511507    3.036520    8.122280    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.450564    5.251849   22.574459    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.503770    0.817836    8.112319    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.419120    5.307927    8.108650    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.622428    0.711792   22.581835    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 19:09:44 -4311.613613  -3.64
iter:   2 19:10:31 -4311.622572  -4.13  -3.11
iter:   3 19:11:18 -4311.593031c -4.75  -3.06
iter:   4 19:12:03 -4311.592101c -5.79  -3.58
iter:   5 19:12:49 -4311.591942c -5.22  -3.71
iter:   6 19:13:36 -4311.591645c -5.83  -3.96
iter:   7 19:14:22 -4311.591700c -6.26  -4.19c
iter:   8 19:15:08 -4311.591693c -6.76  -4.30c
iter:   9 19:15:54 -4311.591642c -6.53  -4.32c
iter:  10 19:16:40 -4311.591634c -7.50c -4.58c

Converged after 10 iterations.

Dipole moment: (-15.354464, -9.932320, -0.001390) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +437.943219
Potential:     -477.450006
External:        +0.000000
XC:            -4271.134706
Entropy (-ST):   -0.523642
Local:           -0.688320
--------------------------
Free energy:   -4311.853455
Extrapolated:  -4311.591634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.23222    1.13654
  0   317      0.25357    1.03067
  0   318      0.28677    0.86548
  0   319      0.48071    0.19769

  1   316     -0.26001    1.98900
  1   317     -0.13132    1.96072
  1   318     -0.11191    1.95250
  1   319      0.36451    0.51919


Fermi level: 0.25970

No gap

Forces in eV/Ang:
  0 Cu    0.01101    0.00374    0.00794
  1 Cu    0.00261   -0.01028   -0.00386
  2 Cu    0.01366   -0.00030   -0.00736
  3 Cu    0.01222    0.00276   -0.00417
  4 Cu    0.00740   -0.00049    0.00857
  5 Cu   -0.00390    0.00219    0.01371
  6 Cu   -0.01105    0.00315   -0.00191
  7 Cu   -0.00457   -0.00202    0.00274
  8 Cu   -0.00208   -0.00117   -0.00657
  9 Cu   -0.00490   -0.00770   -0.01687
 10 Cu    0.00145   -0.00253   -0.00014
 11 Cu   -0.00038   -0.00770   -0.00710
 12 Cu   -0.00645    0.00008    0.00847
 13 Cu    0.00609   -0.00039    0.01733
 14 Cu   -0.00056   -0.00228   -0.01405
 15 Cu   -0.00068   -0.00566   -0.00283
 16 Cu   -0.00910    0.01306   -0.00092
 17 Cu    0.00690   -0.01573   -0.00944
 18 Cu    0.00076    0.01139    0.00785
 19 Cu    0.00565   -0.00421    0.01033
 20 Cu   -0.01510   -0.00213    0.00289
 21 Cu   -0.02086    0.01173    0.00781
 22 Cu    0.00499    0.02272   -0.00708
 23 Cu    0.00554    0.00066    0.00411
 24 Cu    0.01011    0.01320   -0.00689
 25 Cu    0.00829    0.00232    0.01107
 26 Cu    0.00306   -0.00680    0.01634
 27 Cu    0.00048   -0.00189    0.00048
 28 Cu   -0.00858    0.00690   -0.01207
 29 Cu    0.00467   -0.01267   -0.00949
 30 Cu    0.00647    0.00074    0.00092
 31 Cu    0.01357   -0.00115   -0.01420
 32 Cu   -0.00984    0.00471   -0.00402
 33 Cu    0.01498   -0.00106    0.00540
 34 Cu   -0.00805   -0.01408    0.00314
 35 Cu   -0.00622    0.00487   -0.00290
 36 Cu    0.00893   -0.00992    0.00123
 37 Cu   -0.00500    0.00558   -0.00269
 38 Cu   -0.00508   -0.01179    0.00086
 39 Cu    0.00598    0.00420    0.00643
 40 Cu   -0.00529    0.00279    0.00126
 41 Cu   -0.00144    0.00075   -0.00454
 42 Cu   -0.00738    0.00864   -0.00113
 43 Cu    0.00388    0.00150    0.00743
 44 Cu   -0.01962   -0.00329   -0.00187
 45 Cu   -0.00248    0.01913   -0.00635
 46 Cu    0.00014   -0.00711   -0.00544
 47 Cu   -0.01790   -0.00158   -0.00206
 48 Cu   -0.00265   -0.01777    0.00919
 49 Cu    0.00523   -0.00464    0.01957
 50 Cu    0.00474    0.00847    0.00829
 51 Cu   -0.00170    0.00758   -0.01231
 52 Cu    0.00404    0.00149   -0.00827
 53 Cu   -0.01347    0.00041    0.00722
 54 Cl   -0.00267    0.00564    0.01492
 55 Cl   -0.00550    0.00013   -0.03814
 56 Cl   -0.02096    0.01230    0.01020
 57 Cl    0.05304   -0.02962   -0.01382
 58 Cl   -0.00128    0.01343    0.01042
 59 Cl   -0.01951   -0.00228   -0.02189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.878788    0.019739   10.008593    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.174246    2.288422   10.015814    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.247488    0.019715   10.013369    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.564438    2.300327   10.018651    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881077    3.041391   12.108180    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.571468    0.771091   12.156097    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.503082    3.035425   12.164858    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.187192    0.774921   12.107584    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507400    1.514010   14.272224    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814691    3.785965   14.279382    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888308    1.519533   14.265118    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197484    3.785543   14.270950    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890938   -0.010847   16.408440    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197754    2.254363   16.411899    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276357   -0.010290   16.414530    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584033    2.260651   16.415543    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.900171    2.995798   18.578188    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.595126    0.731600   18.529055    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.518860    2.997876   18.523140    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207713    0.734611   18.574771    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.532880    1.475993   20.665923    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.843098    3.744857   20.667550    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.914378    1.484406   20.676655    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.206215    3.752797   20.664168    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.486552    4.562683   10.018504    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.883179    4.551040   10.011377    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.188643    5.304536   12.108009    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804663    5.304043   12.107650    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.120849    6.051566   14.268557    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.505148    6.047446   14.268198    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503587    4.523451   16.418403    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891906    4.520951   16.417755    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.208144    5.267666   18.578689    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.825222    5.263842   18.573046    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.132445    6.019875   20.666491    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.523292    6.002218   20.670933    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.491623    0.034455   10.021370    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811195    2.282245   10.024452    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.116717    3.041691   12.116695    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.807920    0.767682   12.114023    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120924    1.517515   14.272508    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432775    3.781371   14.270889    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504866   -0.009303   16.415597    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819786    2.251521   16.416984    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.140431    2.998702   18.576127    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.827572    0.726158   18.575181    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.138935    1.480682   20.671237    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.450261    3.740202   20.674420    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.100364    4.552599   10.015865    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.421041    5.306087   12.155378    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.737632    6.046027   14.270854    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124455    4.523708   16.417605    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.444471    5.267031   18.530722    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.764226    6.016641   20.680198    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.516134    2.995785   22.573157    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.515131    3.032654    8.117839    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.416782    5.272725   22.573273    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.554493    0.787400    8.116312    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.416473    5.310927    8.117538    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.612262    0.718759   22.577762    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 19:17:51 -4311.626926  -3.24
iter:   2 19:18:38 -4311.644736  -3.89  -3.00
iter:   3 19:19:24 -4311.595906c -4.55  -2.95
iter:   4 19:20:10 -4311.594314c -5.24  -3.43
iter:   5 19:20:54 -4311.594199c -5.25  -3.62
iter:   6 19:21:32 -4311.593903c -5.30  -3.78
iter:   7 19:22:11 -4311.593916c -6.38  -4.01c
iter:   8 19:22:49 -4311.593874c -5.93  -4.11c
iter:   9 19:23:27 -4311.593781c -6.58  -4.14c
iter:  10 19:24:06 -4311.593756c -7.16  -4.43c
iter:  11 19:24:52 -4311.593744c -7.42c -4.49c

Converged after 11 iterations.

Dipole moment: (-15.572152, -10.450110, -0.007022) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.068403
Potential:     -477.550161
External:        +0.000000
XC:            -4271.166514
Entropy (-ST):   -0.523420
Local:           -0.683761
--------------------------
Free energy:   -4311.855454
Extrapolated:  -4311.593744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.23122    1.15384
  0   317      0.25677    1.02733
  0   318      0.28940    0.86501
  0   319      0.48479    0.19495

  1   316     -0.25994    1.98926
  1   317     -0.12805    1.96043
  1   318     -0.11233    1.95385
  1   319      0.36777    0.51640


Fermi level: 0.26223

No gap

Forces in eV/Ang:
  0 Cu    0.02131   -0.00996    0.03020
  1 Cu    0.01830   -0.01037   -0.00171
  2 Cu    0.01071   -0.01783    0.01287
  3 Cu    0.01601    0.00217    0.00698
  4 Cu    0.00895   -0.00614    0.00810
  5 Cu    0.00241    0.00218    0.00321
  6 Cu   -0.01686    0.00768   -0.00879
  7 Cu   -0.00081   -0.00781    0.00859
  8 Cu   -0.00164   -0.00707   -0.00488
  9 Cu    0.00113   -0.01140   -0.01980
 10 Cu   -0.00034   -0.01084    0.01461
 11 Cu   -0.01148   -0.00116   -0.00113
 12 Cu    0.00421   -0.00732    0.01567
 13 Cu    0.00737    0.00803    0.00316
 14 Cu   -0.01082   -0.00257   -0.00145
 15 Cu   -0.00897   -0.00990   -0.00127
 16 Cu    0.00631    0.01317   -0.00636
 17 Cu   -0.00534    0.00132   -0.01063
 18 Cu   -0.00102    0.00301    0.00528
 19 Cu    0.00075   -0.00761    0.00343
 20 Cu   -0.03539   -0.00865    0.00903
 21 Cu   -0.01698    0.02182    0.00930
 22 Cu    0.00883    0.01023   -0.01527
 23 Cu    0.00955   -0.00968    0.02496
 24 Cu    0.02708   -0.00523   -0.00565
 25 Cu   -0.00255    0.00289    0.01364
 26 Cu   -0.00063   -0.00317    0.00873
 27 Cu    0.00754    0.00650    0.00855
 28 Cu   -0.00317    0.00271   -0.00005
 29 Cu    0.00197   -0.00200   -0.00261
 30 Cu    0.01128    0.00900   -0.01012
 31 Cu    0.00624    0.00101   -0.00268
 32 Cu   -0.00383   -0.01017   -0.00756
 33 Cu    0.00668    0.00501    0.00869
 34 Cu   -0.02093    0.00913   -0.01562
 35 Cu    0.00011    0.00214    0.00278
 36 Cu   -0.00967   -0.01255   -0.01756
 37 Cu   -0.00417    0.01255    0.00047
 38 Cu   -0.00607   -0.01197   -0.00412
 39 Cu    0.00362    0.01284    0.00819
 40 Cu    0.00064    0.00202   -0.00442
 41 Cu   -0.00049    0.00056    0.00202
 42 Cu    0.01384    0.00312    0.00038
 43 Cu    0.00179    0.00543   -0.00279
 44 Cu   -0.02927   -0.00450    0.00214
 45 Cu    0.00086    0.02789    0.00885
 46 Cu   -0.01379    0.01173   -0.00055
 47 Cu   -0.00564   -0.00572   -0.00571
 48 Cu   -0.00391    0.00293    0.00412
 49 Cu    0.00935   -0.00900    0.01483
 50 Cu    0.00911    0.00884    0.00735
 51 Cu    0.00346   -0.00399   -0.00928
 52 Cu   -0.00874   -0.00496   -0.00291
 53 Cu   -0.00213    0.00671   -0.01490
 54 Cl   -0.00912    0.00459   -0.02133
 55 Cl   -0.01736    0.01054   -0.02078
 56 Cl    0.03162   -0.02624    0.03909
 57 Cl   -0.01281    0.01578   -0.05260
 58 Cl    0.00136    0.00690   -0.01618
 59 Cl   -0.00990   -0.00643   -0.00483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.875312    0.020749   10.007565    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.174173    2.288031   10.016763    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.245473    0.017464   10.015396    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.563944    2.301367   10.020102    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881005    3.040875   12.109033    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.571362    0.771614   12.155518    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.502185    3.036455   12.165374    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.187502    0.774245   12.107643    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507555    1.513566   14.272090    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815091    3.785927   14.279005    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888692    1.518257   14.266258    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196837    3.786367   14.271362    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.892565   -0.011686   16.410244    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198499    2.254712   16.410182    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276366   -0.010565   16.416027    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583807    2.259293   16.415881    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901901    2.994923   18.577129    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593590    0.732743   18.530212    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519423    2.996632   18.521959    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207720    0.733837   18.573460    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.531792    1.474825   20.665772    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.844562    3.746165   20.667020    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.915004    1.482167   20.675248    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.207646    3.751395   20.663803    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.487362    4.562084   10.019702    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.881186    4.550968   10.011710    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.188273    5.305011   12.108210    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805153    5.305304   12.108615    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122127    6.050754   14.270103    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.505612    6.048602   14.269056    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504419    4.524052   16.417215    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891725    4.520540   16.419031    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.209347    5.265884   18.578375    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824232    5.264457   18.573632    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.134754    6.020014   20.666913    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.524813    6.002010   20.672277    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.487967    0.034745   10.017341    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810602    2.283043   10.025954    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.116388    3.043043   12.116321    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.806652    0.768670   12.113585    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.121511    1.517561   14.271676    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.433240    3.781096   14.271842    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507189   -0.009965   16.416477    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820004    2.251399   16.415915    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.140029    2.998574   18.576743    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.828081    0.726472   18.576674    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.138867    1.482372   20.674121    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.452862    3.739096   20.673332    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.099007    4.555988   10.014213    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.421592    5.306195   12.154652    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.738532    6.046273   14.271099    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125019    4.522301   16.418735    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443779    5.266007   18.531416    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.766607    6.017156   20.677500    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.514664    2.996232   22.570272    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.513746    3.034132    8.119536    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.429693    5.264747   22.573726    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.535109    0.799031    8.114786    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.417484    5.309780    8.114141    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.616147    0.716096   22.579319    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 19:26:04 -4311.615963  -4.00
iter:   2 19:26:50 -4311.630530  -4.11  -3.10
iter:   3 19:27:36 -4311.594233c -4.78  -3.03
iter:   4 19:28:23 -4311.593994c -5.92  -3.81
iter:   5 19:29:10 -4311.593890c -6.10  -3.99
iter:   6 19:29:56 -4311.593859c -6.64  -4.17c
iter:   7 19:30:42 -4311.593871c -6.94  -4.31c
iter:   8 19:31:28 -4311.593864c -7.11  -4.48c
iter:   9 19:32:14 -4311.593854c -8.14c -4.58c

Converged after 9 iterations.

Dipole moment: (-15.473482, -10.247641, -0.007501) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.065388
Potential:     -477.546976
External:        +0.000000
XC:            -4271.158828
Entropy (-ST):   -0.523498
Local:           -0.691688
--------------------------
Free energy:   -4311.855603
Extrapolated:  -4311.593854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.23234    1.14681
  0   317      0.25616    1.02877
  0   318      0.28914    0.86472
  0   319      0.48391    0.19595

  1   316     -0.25976    1.98921
  1   317     -0.12863    1.96053
  1   318     -0.11160    1.95337
  1   319      0.36714    0.51758


Fermi level: 0.26191

No gap

Forces in eV/Ang:
  0 Cu    0.01301   -0.00228    0.01577
  1 Cu    0.01491   -0.00697   -0.00233
  2 Cu    0.01779   -0.00823    0.00429
  3 Cu    0.01558   -0.00173    0.00169
  4 Cu    0.00908   -0.00334    0.00710
  5 Cu   -0.00131    0.00286    0.00906
  6 Cu   -0.01418    0.00412   -0.00822
  7 Cu    0.00123   -0.00538    0.00763
  8 Cu   -0.00316   -0.00490   -0.00362
  9 Cu   -0.00149   -0.00899   -0.01721
 10 Cu    0.00042   -0.00598    0.00991
 11 Cu   -0.00670   -0.00471   -0.00257
 12 Cu   -0.00107   -0.00269    0.01495
 13 Cu    0.00584    0.00404    0.01373
 14 Cu   -0.00651   -0.00238   -0.00478
 15 Cu   -0.00429   -0.00754    0.00058
 16 Cu   -0.00092    0.01390   -0.00424
 17 Cu    0.00074   -0.00556   -0.01293
 18 Cu   -0.00030    0.00729    0.01197
 19 Cu    0.00173   -0.00270    0.00299
 20 Cu   -0.02660   -0.00620    0.00698
 21 Cu   -0.01963    0.01657    0.00624
 22 Cu    0.00670    0.01930   -0.00876
 23 Cu    0.00499   -0.00359    0.01203
 24 Cu    0.01864   -0.00004   -0.00837
 25 Cu    0.00353    0.00259    0.01345
 26 Cu    0.00062   -0.00520    0.01015
 27 Cu    0.00676    0.00008    0.00765
 28 Cu   -0.00720    0.00466   -0.00651
 29 Cu    0.00256   -0.00859   -0.00463
 30 Cu    0.00892    0.00507   -0.00238
 31 Cu    0.00802    0.00038   -0.00514
 32 Cu   -0.00658   -0.00244   -0.00500
 33 Cu    0.00765    0.00089    0.00556
 34 Cu   -0.01486   -0.00067   -0.00137
 35 Cu   -0.00500    0.00094   -0.00222
 36 Cu    0.00265   -0.01196   -0.00276
 37 Cu   -0.00674    0.01064    0.00501
 38 Cu   -0.00538   -0.01311   -0.00400
 39 Cu    0.00456    0.00850    0.00371
 40 Cu   -0.00186    0.00261    0.00085
 41 Cu   -0.00167    0.00114   -0.00083
 42 Cu    0.00284    0.00599    0.00185
 43 Cu    0.00043    0.00485    0.00463
 44 Cu   -0.02633   -0.00360    0.00006
 45 Cu   -0.00083    0.02476    0.00176
 46 Cu   -0.00933    0.00403   -0.00453
 47 Cu   -0.01208   -0.00336   -0.00115
 48 Cu    0.00011   -0.00935    0.00825
 49 Cu    0.00633   -0.00689    0.01968
 50 Cu    0.00633    0.00774    0.00817
 51 Cu    0.00165    0.00210   -0.00925
 52 Cu   -0.00183   -0.00290   -0.00585
 53 Cu   -0.00937    0.00368   -0.00287
 54 Cl    0.01408   -0.00387   -0.00297
 55 Cl   -0.01657    0.00611   -0.01163
 56 Cl    0.00915    0.00540   -0.00273
 57 Cl    0.03125   -0.02625   -0.00601
 58 Cl   -0.00543    0.00177   -0.02016
 59 Cl   -0.00970    0.00837   -0.00847

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.885178    0.017169   10.015096    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.177884    2.287020   10.016874    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.253206    0.019343   10.013579    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.568532    2.297875   10.019753    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883007    3.040991   12.109126    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.572443    0.770455   12.158741    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.503275    3.034663   12.164890    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188761    0.774451   12.109753    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.506910    1.513741   14.272740    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814289    3.784935   14.279268    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.887914    1.519839   14.266131    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196906    3.784598   14.270962    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888624   -0.010378   16.408173    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196783    2.255019   16.413388    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274451   -0.010254   16.412709    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582719    2.261012   16.414836    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897788    2.998612   18.576280    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.595197    0.730509   18.525701    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.517362    2.999736   18.524150    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207026    0.735717   18.573146    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.529978    1.475275   20.664066    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.840009    3.747002   20.666468    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.914989    1.489355   20.673521    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.206914    3.753277   20.664505    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.489738    4.562219   10.019368    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.884640    4.551549   10.012923    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.189723    5.303606   12.109608    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806209    5.302480   12.110263    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.119063    6.052786   14.267449    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504900    6.045721   14.268190    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502814    4.523802   16.418452    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891800    4.521600   16.415562    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.205402    5.269209   18.577572    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.825092    5.263445   18.571556    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.128012    6.020847   20.661334    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.521215    6.002792   20.668659    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.497129    0.032244   10.025486    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811514    2.282169   10.026700    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.117785    3.038605   12.118590    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810519    0.766970   12.115628    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120290    1.517799   14.273979    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432098    3.781906   14.271157    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502653   -0.007997   16.414364    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818658    2.252328   16.417979    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.137073    2.998329   18.575133    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.826746    0.728694   18.574004    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.138080    1.480075   20.667666    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.447303    3.741427   20.673417    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.102973    4.546657   10.021286    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.422421    5.304891   12.159210    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.737616    6.046836   14.272307    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123355    4.525159   16.415365    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443990    5.267611   18.527832    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.760973    6.016323   20.681073    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.530309    2.987220   22.572345    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.505073    3.038855    8.119131    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.410542    5.277428   22.569903    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.574411    0.775114    8.120029    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.403718    5.316260    8.118833    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.606517    0.726980   22.573599    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 19:33:25 -4311.660974  -3.25
iter:   2 19:34:12 -4311.651058  -3.73  -2.87
iter:   3 19:34:59 -4311.599387c -4.35  -2.93
iter:   4 19:35:44 -4311.595427c -5.85  -3.33
iter:   5 19:36:30 -4311.594852c -4.97  -3.54
iter:   6 19:37:16 -4311.594597c -6.02  -3.85
iter:   7 19:38:02 -4311.594620c -5.96  -3.97
iter:   8 19:38:49 -4311.594626c -6.25  -4.06c
iter:   9 19:39:35 -4311.594596c -7.08  -4.33c
iter:  10 19:40:21 -4311.594528c -6.49  -4.40c
iter:  11 19:41:00 -4311.594529c -7.37  -4.58c
iter:  12 19:41:38 -4311.594526c -7.84c -4.72c

Converged after 12 iterations.

Dipole moment: (-15.684282, -10.343807, -0.005826) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.465757
Potential:     -477.848642
External:        +0.000000
XC:            -4271.264608
Entropy (-ST):   -0.523284
Local:           -0.685390
--------------------------
Free energy:   -4311.856168
Extrapolated:  -4311.594526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.23230    1.15120
  0   317      0.25742    1.02673
  0   318      0.28911    0.86904
  0   319      0.48619    0.19345

  1   316     -0.25775    1.98908
  1   317     -0.12654    1.96005
  1   318     -0.11153    1.95373
  1   319      0.36953    0.51173


Fermi level: 0.26277

No gap

Forces in eV/Ang:
  0 Cu    0.01776   -0.00973    0.02411
  1 Cu    0.01130   -0.00983    0.00093
  2 Cu    0.00179   -0.01457    0.01486
  3 Cu    0.01056    0.00061    0.00432
  4 Cu    0.00491   -0.00898    0.00642
  5 Cu    0.00668   -0.00052    0.00139
  6 Cu   -0.01295    0.00796   -0.00461
  7 Cu    0.00309   -0.00632    0.00918
  8 Cu   -0.00108   -0.00318   -0.00341
  9 Cu   -0.00064   -0.01027   -0.01668
 10 Cu   -0.00218   -0.01022    0.01598
 11 Cu   -0.00878    0.00020    0.00046
 12 Cu    0.00968   -0.00798    0.01270
 13 Cu    0.00716    0.00844   -0.00118
 14 Cu   -0.00898   -0.00022    0.00613
 15 Cu   -0.00888   -0.00563    0.00214
 16 Cu    0.00636    0.00700   -0.00183
 17 Cu   -0.00915    0.01034   -0.00235
 18 Cu   -0.00580    0.00130    0.00162
 19 Cu   -0.00092   -0.00469   -0.00224
 20 Cu   -0.02976   -0.00750    0.01047
 21 Cu   -0.00918    0.01736    0.00923
 22 Cu   -0.00473   -0.00152   -0.00916
 23 Cu    0.00167   -0.00521    0.02487
 24 Cu    0.02228   -0.00329   -0.00112
 25 Cu   -0.00642    0.00251    0.00597
 26 Cu    0.00160   -0.00096    0.00316
 27 Cu    0.00474    0.00356    0.00831
 28 Cu    0.00105   -0.00175    0.00852
 29 Cu   -0.00050    0.00292    0.00128
 30 Cu    0.01055    0.00746   -0.00895
 31 Cu    0.00050    0.00045    0.00400
 32 Cu    0.00050   -0.00930   -0.00339
 33 Cu   -0.00063    0.00636    0.00220
 34 Cu   -0.01425    0.01043   -0.00382
 35 Cu   -0.00313    0.00921    0.00601
 36 Cu   -0.00719   -0.01036   -0.02194
 37 Cu    0.00220    0.00449   -0.00818
 38 Cu   -0.00287   -0.00589   -0.00523
 39 Cu   -0.00123    0.00912    0.00435
 40 Cu    0.00344   -0.00033   -0.00592
 41 Cu    0.00030   -0.00203    0.00206
 42 Cu    0.01594    0.00046    0.00427
 43 Cu   -0.00163    0.00680   -0.00705
 44 Cu   -0.01629    0.00205    0.00051
 45 Cu   -0.00265    0.01459    0.00871
 46 Cu   -0.01708    0.01555   -0.00165
 47 Cu   -0.00110   -0.00494   -0.00917
 48 Cu    0.00401    0.00996   -0.00676
 49 Cu    0.00859   -0.00795    0.00697
 50 Cu    0.00650    0.00523    0.00142
 51 Cu    0.00491   -0.00696   -0.00351
 52 Cu   -0.01146   -0.00280    0.00068
 53 Cu    0.00530    0.00717   -0.02470
 54 Cl   -0.02084    0.01061   -0.01485
 55 Cl    0.00582   -0.00300   -0.01703
 56 Cl    0.01894   -0.01837    0.03413
 57 Cl   -0.00735    0.01211   -0.04319
 58 Cl    0.01693   -0.00915   -0.00106
 59 Cl    0.00167   -0.00765   -0.00509

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.880765    0.018770   10.011728    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.176224    2.287472   10.016825    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.249747    0.018503   10.014392    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.566480    2.299437   10.019909    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882112    3.040939   12.109085    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.571959    0.770973   12.157299    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.502788    3.035464   12.165106    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188198    0.774359   12.108809    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507199    1.513663   14.272449    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814648    3.785379   14.279150    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888262    1.519131   14.266187    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196875    3.785389   14.271141    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890387   -0.010963   16.409099    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197551    2.254881   16.411954    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275307   -0.010393   16.414193    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583206    2.260243   16.415304    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899627    2.996962   18.576660    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594478    0.731509   18.527718    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.518284    2.998348   18.523170    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207336    0.734876   18.573286    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.530789    1.475074   20.664829    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.842046    3.746628   20.666715    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.914996    1.486140   20.674293    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.207241    3.752435   20.664191    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.488675    4.562159   10.019517    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.883095    4.551289   10.012381    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.189074    5.304234   12.108983    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805737    5.303743   12.109526    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.120434    6.051877   14.268636    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.505218    6.047009   14.268577    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503532    4.523913   16.417899    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891766    4.521126   16.417113    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.207166    5.267722   18.577931    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824707    5.263898   18.572484    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131027    6.020474   20.663830    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.522824    6.002442   20.670277    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.493031    0.033363   10.021843    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811106    2.282560   10.026367    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.117160    3.040590   12.117575    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.808790    0.767730   12.114715    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120836    1.517693   14.272949    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432609    3.781544   14.271464    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504682   -0.008877   16.415309    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819260    2.251913   16.417056    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.138395    2.998439   18.575853    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.827343    0.727700   18.575198    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.138432    1.481102   20.670553    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.449789    3.740384   20.673379    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.101199    4.550831   10.018122    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.422050    5.305474   12.157171    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.738026    6.046584   14.271767    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124099    4.523881   16.416873    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443895    5.266894   18.529435    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.763493    6.016696   20.679475    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.523311    2.991251   22.571418    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.508953    3.036743    8.119312    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.419108    5.271756   22.571613    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.556832    0.785812    8.117684    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.409875    5.313362    8.116734    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.610825    0.722112   22.576157    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 19:42:39 -4311.604006  -3.97
iter:   2 19:43:19 -4311.597977  -4.65  -3.29
iter:   3 19:44:02 -4311.596188c -5.31  -3.55
iter:   4 19:44:49 -4311.594934c -6.19  -3.63
iter:   5 19:45:37 -4311.594876c -5.90  -3.91
iter:   6 19:46:26 -4311.594801c -6.51  -4.16c
iter:   7 19:47:14 -4311.594798c -7.23  -4.32c
iter:   8 19:48:00 -4311.594785c -7.52c -4.40c

Converged after 8 iterations.

Dipole moment: (-15.581314, -10.297572, -0.004888) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.388962
Potential:     -477.815066
External:        +0.000000
XC:            -4271.215691
Entropy (-ST):   -0.523397
Local:           -0.691291
--------------------------
Free energy:   -4311.856484
Extrapolated:  -4311.594785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.23189    1.14937
  0   317      0.25643    1.02779
  0   318      0.28857    0.86786
  0   319      0.48475    0.19460

  1   316     -0.25958    1.98920
  1   317     -0.12782    1.96025
  1   318     -0.11194    1.95356
  1   319      0.36814    0.51404


Fermi level: 0.26199

No gap

Forces in eV/Ang:
  0 Cu    0.02071   -0.00828    0.02329
  1 Cu    0.01559   -0.00973   -0.00104
  2 Cu    0.01279   -0.01033    0.00842
  3 Cu    0.01460   -0.00241    0.00366
  4 Cu    0.00842   -0.00679    0.00856
  5 Cu    0.00335    0.00084    0.00637
  6 Cu   -0.01222    0.00445   -0.00727
  7 Cu    0.00420   -0.00640    0.01066
  8 Cu   -0.00279   -0.00440   -0.00295
  9 Cu   -0.00135   -0.01027   -0.01702
 10 Cu   -0.00187   -0.00773    0.01374
 11 Cu   -0.00856   -0.00290   -0.00010
 12 Cu    0.00214   -0.00458    0.01181
 13 Cu    0.00459    0.00706    0.00684
 14 Cu   -0.00957   -0.00090   -0.00270
 15 Cu   -0.00798   -0.00572   -0.00081
 16 Cu    0.00105    0.01278   -0.00640
 17 Cu   -0.00414    0.00190   -0.01357
 18 Cu   -0.00476    0.00637    0.00520
 19 Cu   -0.00063   -0.00199   -0.00195
 20 Cu   -0.02956   -0.00550    0.00595
 21 Cu   -0.01788    0.01736    0.00549
 22 Cu    0.00039    0.01137   -0.01289
 23 Cu    0.00286   -0.00267    0.01664
 24 Cu    0.02270   -0.00140   -0.00511
 25 Cu    0.00300    0.00184    0.01064
 26 Cu    0.00247   -0.00375    0.00877
 27 Cu    0.00746   -0.00053    0.00995
 28 Cu   -0.00433    0.00231   -0.00002
 29 Cu    0.00028   -0.00344   -0.00113
 30 Cu    0.00811    0.00695   -0.00614
 31 Cu    0.00379    0.00147   -0.00448
 32 Cu   -0.00514   -0.00474   -0.00721
 33 Cu    0.00242    0.00330    0.00099
 34 Cu   -0.01725    0.00488   -0.00798
 35 Cu   -0.00598    0.00572   -0.00124
 36 Cu    0.00270   -0.01147   -0.00962
 37 Cu    0.00069    0.00539   -0.00069
 38 Cu   -0.00284   -0.01227   -0.00122
 39 Cu    0.00431    0.00776    0.00713
 40 Cu    0.00063    0.00074   -0.00083
 41 Cu   -0.00077    0.00050    0.00088
 42 Cu    0.00763    0.00465    0.00046
 43 Cu   -0.00100    0.00595   -0.00152
 44 Cu   -0.02428   -0.00027   -0.00240
 45 Cu   -0.00350    0.02135    0.00230
 46 Cu   -0.01524    0.00905   -0.00575
 47 Cu   -0.00921   -0.00161   -0.00647
 48 Cu    0.00352   -0.00447    0.00446
 49 Cu    0.00865   -0.00871    0.01584
 50 Cu    0.00583    0.00622    0.00618
 51 Cu    0.00224   -0.00123   -0.00940
 52 Cu   -0.00805   -0.00165   -0.00738
 53 Cu   -0.00513    0.00451   -0.01297
 54 Cl    0.00210    0.00107   -0.00376
 55 Cl   -0.01280    0.00575   -0.01793
 56 Cl    0.01911   -0.00778    0.02522
 57 Cl    0.01090   -0.00854   -0.03511
 58 Cl    0.00113    0.00088   -0.02108
 59 Cl   -0.00794    0.00054    0.00526

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.891803    0.015087   10.022270    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.180741    2.284094   10.016200    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.258298    0.019749   10.012805    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.572113    2.295613   10.019175    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884782    3.039658   12.110575    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.573417    0.769837   12.162029    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.502546    3.034182   12.163632    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.190456    0.773655   12.112314    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.506337    1.513281   14.273099    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.813709    3.782883   14.277454    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.887583    1.519048   14.268354    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196341    3.782936   14.271442    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.887557   -0.010614   16.408730    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197113    2.255677   16.415561    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272733   -0.010473   16.410151    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581568    2.260998   16.413931    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895795    3.001618   18.574435    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.595341    0.729272   18.522180    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.515721    3.002382   18.525700    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207273    0.736258   18.572617    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.525398    1.473875   20.664619    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.836198    3.750612   20.667845    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.914342    1.492692   20.671142    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.207391    3.754327   20.667438    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.493902    4.563599   10.018039    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.886233    4.552293   10.014225    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.191262    5.302681   12.111684    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807525    5.300579   12.112611    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.117357    6.053714   14.266438    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.505301    6.043663   14.268103    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503689    4.524136   16.417760    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892582    4.521801   16.412111    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203271    5.270327   18.576060    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.826017    5.263242   18.570464    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124162    6.020663   20.658079    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.520113    6.006175   20.668611    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.501055    0.028674   10.026268    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811733    2.281999   10.025438    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118403    3.035094   12.120199    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812768    0.766762   12.117619    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120221    1.517827   14.275433    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431652    3.781918   14.271446    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.501279   -0.006644   16.413226    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818173    2.253379   16.417851    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.133482    2.998613   18.573728    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.825503    0.731671   18.572518    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.136164    1.480056   20.664028    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.444126    3.742532   20.672623    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.105652    4.542572   10.024331    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.424640    5.303070   12.163540    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.738279    6.047885   14.274323    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123168    4.526380   16.412078    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443671    5.268184   18.524230    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.758162    6.015815   20.681361    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.538305    2.982881   22.573055    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.492945    3.045612    8.115737    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.418531    5.273360   22.575651    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.579116    0.772319    8.113774    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.399060    5.321155    8.118297    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.594598    0.732204   22.572681    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 19:49:12 -4311.722636  -3.10
iter:   2 19:50:00 -4311.598283  -3.65  -2.71
iter:   3 19:50:48 -4311.597155c -4.97  -3.41
iter:   4 19:51:36 -4311.596534c -5.46  -3.43
iter:   5 19:52:24 -4311.595376c -5.18  -3.50
iter:   6 19:53:13 -4311.595029c -5.67  -3.72
iter:   7 19:54:00 -4311.594985c -6.04  -3.88
iter:   8 19:54:48 -4311.594954c -6.76  -4.05c
iter:   9 19:55:34 -4311.594988c -6.14  -4.13c
iter:  10 19:56:21 -4311.594944c -6.91  -4.33c
iter:  11 19:57:06 -4311.594929c -6.87  -4.39c
iter:  12 19:57:51 -4311.594904c -7.36  -4.47c
iter:  13 19:58:38 -4311.594902c -7.49c -4.66c

Converged after 13 iterations.

Dipole moment: (-15.829303, -10.136859, -0.001186) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.041145
Potential:     -477.506154
External:        +0.000000
XC:            -4271.178023
Entropy (-ST):   -0.523194
Local:           -0.690272
--------------------------
Free energy:   -4311.856498
Extrapolated:  -4311.594902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.22808    1.14149
  0   317      0.25113    1.02719
  0   318      0.28284    0.86939
  0   319      0.48031    0.19288

  1   316     -0.26422    1.98911
  1   317     -0.13238    1.95991
  1   318     -0.11789    1.95380
  1   319      0.36360    0.51071


Fermi level: 0.25657

No gap

Forces in eV/Ang:
  0 Cu   -0.01055    0.00110   -0.01075
  1 Cu    0.00866   -0.00155   -0.00063
  2 Cu    0.00118   -0.01214    0.01123
  3 Cu    0.00705   -0.00587   -0.00300
  4 Cu   -0.00090   -0.01019   -0.00367
  5 Cu    0.01010   -0.00319   -0.01058
  6 Cu   -0.00630    0.00618   -0.00816
  7 Cu    0.00990   -0.00500    0.00341
  8 Cu    0.00016    0.00036   -0.00175
  9 Cu    0.00001   -0.00556   -0.00913
 10 Cu   -0.00170   -0.00745    0.01580
 11 Cu   -0.00509    0.00302   -0.00055
 12 Cu    0.01428   -0.00579    0.00944
 13 Cu    0.00304    0.00703   -0.00788
 14 Cu   -0.00371    0.00208    0.01870
 15 Cu   -0.00534   -0.00183    0.00815
 16 Cu    0.00788   -0.00222    0.00670
 17 Cu   -0.01455    0.02093    0.00721
 18 Cu   -0.00752   -0.00411    0.00068
 19 Cu   -0.00576    0.00146   -0.00619
 20 Cu   -0.01830   -0.00283    0.00791
 21 Cu    0.00097    0.00730    0.00312
 22 Cu   -0.01695   -0.01177   -0.00399
 23 Cu   -0.00728   -0.00245    0.01181
 24 Cu    0.01343   -0.01027   -0.00068
 25 Cu   -0.00435   -0.00410    0.00467
 26 Cu    0.00055    0.00275   -0.01078
 27 Cu    0.00510    0.00025    0.00326
 28 Cu    0.00841   -0.00863    0.01691
 29 Cu   -0.00319    0.00799    0.00811
 30 Cu    0.00679    0.00636   -0.00645
 31 Cu   -0.00536   -0.00044    0.01658
 32 Cu    0.00787   -0.00726    0.00584
 33 Cu   -0.01377    0.00720    0.00199
 34 Cu    0.01117    0.00606    0.02358
 35 Cu   -0.00682    0.00394   -0.00078
 36 Cu   -0.00400    0.00279   -0.01499
 37 Cu    0.00217    0.00121   -0.01159
 38 Cu    0.00099    0.00393   -0.01860
 39 Cu   -0.00892    0.00319   -0.01290
 40 Cu    0.00515   -0.00272   -0.00782
 41 Cu    0.00090   -0.00436    0.00174
 42 Cu    0.01804   -0.00343    0.00701
 43 Cu   -0.00523    0.00713   -0.00679
 44 Cu   -0.00258    0.00663    0.00421
 45 Cu   -0.00357    0.00116    0.01257
 46 Cu   -0.02109    0.02255   -0.00099
 47 Cu    0.00223    0.00132   -0.00553
 48 Cu    0.00903    0.01406   -0.01269
 49 Cu    0.00490   -0.00424   -0.01156
 50 Cu    0.00168   -0.00052   -0.00747
 51 Cu    0.00558   -0.01122    0.00516
 52 Cu   -0.01212   -0.00203    0.00754
 53 Cu    0.00254    0.00842   -0.02675
 54 Cl   -0.02376    0.01058   -0.00852
 55 Cl    0.01836   -0.00980    0.00829
 56 Cl   -0.00115   -0.00503   -0.01878
 57 Cl    0.00990    0.00039    0.02147
 58 Cl    0.02062   -0.02074    0.00814
 59 Cl    0.01211   -0.00164   -0.01030

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.885814    0.017085   10.016550    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.178290    2.285927   10.016539    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.253659    0.019073   10.013666    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.569057    2.297688   10.019573    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883333    3.040353   12.109767    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.572626    0.770454   12.159463    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.502677    3.034878   12.164432    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.189231    0.774037   12.110412    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.506805    1.513488   14.272747    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814219    3.784237   14.278374    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.887952    1.519093   14.267178    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196631    3.784267   14.271279    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889092   -0.010803   16.408930    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197351    2.255245   16.413604    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274130   -0.010430   16.412344    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582456    2.260588   16.414676    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897874    2.999092   18.575642    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594873    0.730485   18.525185    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.517112    3.000193   18.524327    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207307    0.735508   18.572980    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.528323    1.474526   20.664733    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.839371    3.748450   20.667232    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.914696    1.489137   20.672852    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.207310    3.753300   20.665677    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.491066    4.562818   10.018841    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.884530    4.551749   10.013224    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.190075    5.303524   12.110218    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806555    5.302296   12.110937    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.119026    6.052718   14.267630    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.505256    6.045479   14.268360    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503604    4.524015   16.417835    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892140    4.521435   16.414825    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.205385    5.268914   18.577075    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.825306    5.263598   18.571560    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.127886    6.020561   20.661199    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.521584    6.004150   20.669515    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.496702    0.031218   10.023867    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811393    2.282303   10.025942    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.117729    3.038076   12.118775    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810610    0.767287   12.116043    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120555    1.517754   14.274085    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432171    3.781715   14.271456    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503125   -0.007855   16.414356    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818762    2.252584   16.417420    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.136147    2.998518   18.574881    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.826501    0.729517   18.573972    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.137395    1.480624   20.667568    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.447198    3.741367   20.673033    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.103236    4.547053   10.020963    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.423235    5.304374   12.160085    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.738142    6.047179   14.272936    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123673    4.525024   16.414679    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443793    5.267484   18.527054    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.761054    6.016293   20.680338    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.530170    2.987422   22.572166    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.501629    3.040800    8.117677    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.418844    5.272490   22.573460    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.567026    0.779640    8.115896    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.404927    5.316927    8.117449    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.603401    0.726729   22.574567    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 19:59:50 -4311.634646  -3.64
iter:   2 20:00:37 -4311.598509  -4.14  -2.96
iter:   3 20:01:22 -4311.599446c -5.03  -3.52
iter:   4 20:02:08 -4311.595752c -5.68  -3.44
iter:   5 20:02:55 -4311.595570c -5.62  -3.76
iter:   6 20:03:41 -4311.595499c -6.37  -4.05c
iter:   7 20:04:27 -4311.595465c -6.94  -4.13c
iter:   8 20:05:12 -4311.595457c -6.99  -4.25c
iter:   9 20:05:58 -4311.595455c -6.81  -4.41c
iter:  10 20:06:45 -4311.595452c -7.17  -4.61c
iter:  11 20:07:30 -4311.595448c -8.37c -4.71c

Converged after 11 iterations.

Dipole moment: (-15.693332, -10.223340, -0.003533) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.301338
Potential:     -477.743278
External:        +0.000000
XC:            -4271.208797
Entropy (-ST):   -0.523311
Local:           -0.683055
--------------------------
Free energy:   -4311.857103
Extrapolated:  -4311.595448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.23013    1.14520
  0   317      0.25384    1.02768
  0   318      0.28588    0.86826
  0   319      0.48256    0.19386

  1   316     -0.26181    1.98916
  1   317     -0.13006    1.96010
  1   318     -0.11480    1.95367
  1   319      0.36600    0.51223


Fermi level: 0.25938

No gap

Forces in eV/Ang:
  0 Cu    0.00759   -0.00547    0.00885
  1 Cu    0.01011   -0.00453   -0.00024
  2 Cu    0.00497   -0.01133    0.01320
  3 Cu    0.00882   -0.00271    0.00409
  4 Cu    0.00322   -0.00986    0.00217
  5 Cu    0.00769   -0.00143   -0.00285
  6 Cu   -0.00938    0.00598   -0.00794
  7 Cu    0.00563   -0.00659    0.00598
  8 Cu   -0.00057   -0.00253   -0.00404
  9 Cu    0.00001   -0.00792   -0.01568
 10 Cu   -0.00129   -0.00825    0.01269
 11 Cu   -0.00765    0.00118   -0.00225
 12 Cu    0.00959   -0.00585    0.01190
 13 Cu    0.00417    0.00712   -0.00110
 14 Cu   -0.00702    0.00084    0.00857
 15 Cu   -0.00717   -0.00416    0.00420
 16 Cu    0.00564    0.00426    0.00299
 17 Cu   -0.00865    0.01178   -0.00075
 18 Cu   -0.00510   -0.00063    0.00557
 19 Cu   -0.00376   -0.00217   -0.00070
 20 Cu   -0.02426   -0.00452    0.00780
 21 Cu   -0.00756    0.01268    0.00457
 22 Cu   -0.00677   -0.00161   -0.00963
 23 Cu   -0.00367   -0.00282    0.01594
 24 Cu    0.01640   -0.00537   -0.00266
 25 Cu    0.00154   -0.00319    0.00668
 26 Cu    0.00170    0.00023   -0.00118
 27 Cu    0.00703    0.00135    0.00617
 28 Cu    0.00245   -0.00354    0.00742
 29 Cu   -0.00136    0.00262    0.00162
 30 Cu    0.00773    0.00730   -0.00723
 31 Cu   -0.00006    0.00025    0.00690
 32 Cu    0.00242   -0.00667    0.00154
 33 Cu   -0.00412    0.00660    0.00661
 34 Cu   -0.00426    0.00673    0.00357
 35 Cu   -0.00434    0.00405   -0.00057
 36 Cu   -0.00473   -0.00372   -0.01251
 37 Cu    0.00372    0.00290   -0.00284
 38 Cu   -0.00139   -0.00358   -0.01390
 39 Cu   -0.00255    0.00652   -0.00579
 40 Cu    0.00276   -0.00101   -0.00606
 41 Cu    0.00058   -0.00255   -0.00032
 42 Cu    0.01480    0.00005    0.00451
 43 Cu   -0.00224    0.00595   -0.00436
 44 Cu   -0.01367    0.00418    0.00231
 45 Cu   -0.00371    0.01146    0.00837
 46 Cu   -0.01974    0.01769    0.00072
 47 Cu   -0.00059   -0.00060   -0.00680
 48 Cu    0.00398    0.00756   -0.00210
 49 Cu    0.00510   -0.00605    0.00109
 50 Cu    0.00466    0.00266   -0.00169
 51 Cu    0.00441   -0.00742   -0.00111
 52 Cu   -0.01177   -0.00190    0.00324
 53 Cu    0.00029    0.00544   -0.02031
 54 Cl    0.00300    0.00336   -0.00997
 55 Cl   -0.01435    0.00460   -0.01131
 56 Cl    0.02967   -0.00973    0.01420
 57 Cl   -0.00524   -0.00169   -0.02835
 58 Cl    0.00140    0.00377   -0.02097
 59 Cl   -0.00769   -0.00164    0.00433

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.890163    0.015269   10.020640    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.180783    2.283489   10.015639    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.258075    0.017417   10.011655    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.572544    2.295706   10.016543    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884661    3.038518   12.108824    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.574115    0.769704   12.159280    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.501207    3.034747   12.162210    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.191411    0.772161   12.111744    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.506431    1.512434   14.272495    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.813827    3.781840   14.274214    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888023    1.517468   14.269015    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.194980    3.783117   14.270730    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889110   -0.010987   16.411535    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198266    2.256577   16.416535    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272472   -0.010749   16.411787    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581282    2.259627   16.415412    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897760    3.001148   18.578264    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594110    0.730089   18.524811    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.516559    3.002162   18.527256    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207315    0.735731   18.574741    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.523106    1.472145   20.667026    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.837085    3.753421   20.668571    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.913761    1.491285   20.673055    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.209667    3.752869   20.672872    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.494892    4.562975   10.015890    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.884400    4.551868   10.010734    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.190872    5.302196   12.109345    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808449    5.300585   12.111488    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.118333    6.052535   14.267249    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.505815    6.043934   14.266758    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505036    4.525371   16.416624    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892600    4.521168   16.415282    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204617    5.268302   18.579050    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.825715    5.264918   18.572979    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.126364    6.020344   20.661708    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.521100    6.007384   20.671817    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.498399    0.029142   10.021223    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810589    2.283087   10.022473    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118364    3.035546   12.115323    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812150    0.767668   12.114191    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120991    1.517914   14.272597    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431891    3.781297   14.271277    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503252   -0.006774   16.416021    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818802    2.254000   16.417115    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.133127    2.999735   18.575316    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.825605    0.732839   18.574775    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.134538    1.483296   20.666414    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.446325    3.741367   20.674954    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.104613    4.544559   10.020456    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425828    5.302574   12.161683    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.739409    6.048423   14.274449    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123771    4.525454   16.413368    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.442979    5.267497   18.528005    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.760141    6.016492   20.680901    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.539891    2.983483   22.572828    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.484522    3.048578    8.111937    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.433534    5.265855   22.579043    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.566143    0.779432    8.107900    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.401277    5.324580    8.112456    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.590175    0.728507   22.575042    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 20:08:42 -4311.627111  -3.62
iter:   2 20:09:27 -4311.634899  -4.02  -3.05
iter:   3 20:10:14 -4311.597836c -4.61  -3.00
iter:   4 20:10:59 -4311.596510c -5.89  -3.54
iter:   5 20:11:45 -4311.595989c -5.22  -3.66
iter:   6 20:12:32 -4311.595741c -5.89  -3.88
iter:   7 20:13:18 -4311.595740c -6.36  -4.10c
iter:   8 20:14:03 -4311.595735c -6.44  -4.23c
iter:   9 20:14:48 -4311.595705c -7.03  -4.32c
iter:  10 20:15:35 -4311.595692c -6.56  -4.49c
iter:  11 20:16:19 -4311.595691c -7.61c -4.74c

Converged after 11 iterations.

Dipole moment: (-15.806699, -10.010379, 0.004164) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +437.481781
Potential:     -477.079954
External:        +0.000000
XC:            -4271.039644
Entropy (-ST):   -0.523303
Local:           -0.696223
--------------------------
Free energy:   -4311.857343
Extrapolated:  -4311.595691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.22843    1.13187
  0   317      0.24865    1.03157
  0   318      0.28184    0.86640
  0   319      0.47819    0.19378

  1   316     -0.26627    1.98916
  1   317     -0.13426    1.96002
  1   318     -0.11884    1.95350
  1   319      0.36115    0.51388


Fermi level: 0.25496

No gap

Forces in eV/Ang:
  0 Cu   -0.02001    0.00769   -0.02316
  1 Cu    0.00318   -0.00004   -0.00296
  2 Cu   -0.00175   -0.00059    0.00599
  3 Cu   -0.00114   -0.00827   -0.00733
  4 Cu   -0.00427   -0.00657   -0.00062
  5 Cu    0.00460   -0.00240   -0.00621
  6 Cu   -0.00144    0.00219   -0.00683
  7 Cu    0.00820   -0.00096   -0.00013
  8 Cu    0.00060    0.00273    0.00067
  9 Cu    0.00086   -0.00183    0.00170
 10 Cu   -0.00177   -0.00202    0.01333
 11 Cu   -0.00031    0.00195    0.00289
 12 Cu    0.01059   -0.00221    0.00165
 13 Cu   -0.00106    0.00368   -0.01016
 14 Cu    0.00264    0.00202    0.01433
 15 Cu    0.00130    0.00271    0.00513
 16 Cu    0.00098   -0.00224   -0.00098
 17 Cu   -0.01419    0.02027    0.00607
 18 Cu   -0.00855   -0.00266   -0.00215
 19 Cu   -0.00568    0.00501   -0.00704
 20 Cu   -0.00661    0.00083    0.00385
 21 Cu    0.00426   -0.00088    0.00186
 22 Cu   -0.01876   -0.01218   -0.00092
 23 Cu   -0.01873    0.00498   -0.00553
 24 Cu    0.00539   -0.00560   -0.00001
 25 Cu   -0.00066   -0.00292    0.01022
 26 Cu   -0.00055    0.00608   -0.00733
 27 Cu    0.00152   -0.00072    0.00012
 28 Cu    0.00915   -0.00813    0.01544
 29 Cu   -0.00342    0.00690    0.01328
 30 Cu    0.00198    0.00107   -0.00240
 31 Cu   -0.00424   -0.00150    0.00883
 32 Cu    0.00423    0.00051    0.00071
 33 Cu   -0.01448    0.00266   -0.00104
 34 Cu    0.01519    0.00230    0.02948
 35 Cu   -0.00818    0.00127   -0.00704
 36 Cu    0.00507    0.00239   -0.00487
 37 Cu    0.00440   -0.00385   -0.01325
 38 Cu    0.00326    0.00324   -0.00926
 39 Cu   -0.00731   -0.00257   -0.01010
 40 Cu    0.00378   -0.00314   -0.00167
 41 Cu    0.00130   -0.00440    0.00085
 42 Cu    0.01090   -0.00475   -0.00106
 43 Cu   -0.00577    0.00465   -0.00613
 44 Cu    0.00571    0.00392    0.00273
 45 Cu   -0.00101   -0.00714    0.00861
 46 Cu   -0.01483    0.01324   -0.00181
 47 Cu   -0.00001    0.00461   -0.00545
 48 Cu    0.01584    0.01012   -0.01282
 49 Cu    0.00438   -0.00235   -0.01231
 50 Cu   -0.00254   -0.00437   -0.00964
 51 Cu    0.00618   -0.00813    0.00218
 52 Cu   -0.00335   -0.00130    0.00007
 53 Cu    0.00021    0.00658   -0.02172
 54 Cl   -0.01323    0.00539    0.01753
 55 Cl    0.02396   -0.01413    0.01558
 56 Cl   -0.00860    0.00513   -0.02863
 57 Cl    0.01920   -0.01053    0.04841
 58 Cl    0.01479   -0.02384    0.01314
 59 Cl    0.01275    0.00908   -0.00555

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.888178    0.016098   10.018774    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.179645    2.284602   10.016049    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.256060    0.018173   10.012573    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.570952    2.296610   10.017926    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884055    3.039355   12.109254    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.573436    0.770046   12.159363    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.501878    3.034807   12.163224    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.190416    0.773017   12.111136    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.506602    1.512915   14.272610    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814006    3.782934   14.276113    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.887990    1.518210   14.268177    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.195733    3.783642   14.270980    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889102   -0.010903   16.410347    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197848    2.255969   16.415197    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273228   -0.010603   16.412041    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581818    2.260066   16.415076    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897812    3.000209   18.577067    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594458    0.730270   18.524982    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.516811    3.001264   18.525920    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207311    0.735629   18.573938    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.525487    1.473231   20.665980    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.838128    3.751152   20.667960    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.914188    1.490305   20.672962    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.208591    3.753066   20.669588    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.493146    4.562903   10.017237    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.884459    4.551814   10.011870    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.190508    5.302802   12.109744    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807585    5.301366   12.111237    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.118649    6.052619   14.267423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.505560    6.044639   14.267489    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504382    4.524752   16.417177    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892390    4.521290   16.415073    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204968    5.268581   18.578149    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.825529    5.264315   18.572331    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.127059    6.020443   20.661475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.521321    6.005908   20.670767    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.497624    0.030089   10.022430    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810956    2.282729   10.024056    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118074    3.036701   12.116899    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811447    0.767494   12.115037    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120792    1.517841   14.273276    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432019    3.781488   14.271358    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503194   -0.007268   16.415261    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818784    2.253353   16.417254    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.134506    2.999180   18.575118    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.826014    0.731323   18.574409    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.135842    1.482077   20.666941    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.446724    3.741367   20.674077    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.103984    4.545697   10.020687    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.424644    5.303396   12.160954    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.738831    6.047855   14.273759    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123726    4.525258   16.413966    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443351    5.267491   18.527571    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.760558    6.016401   20.680644    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.535455    2.985281   22.572526    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.492330    3.045028    8.114557    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.426830    5.268883   22.576495    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.566546    0.779527    8.111549    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.402943    5.321087    8.114735    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.596212    0.727695   22.574825    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  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:   7.851007   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 20:17:31 -4311.598493  -4.32
iter:   2 20:18:18 -4311.597710  -5.14  -3.55
iter:   3 20:19:04 -4311.596437c -5.67  -3.63
iter:   4 20:19:49 -4311.596021c -6.69  -3.85
iter:   5 20:20:36 -4311.595961c -6.09  -4.00c
iter:   6 20:21:21 -4311.595924c -6.58  -4.23c
iter:   7 20:22:07 -4311.595921c -7.38  -4.45c
iter:   8 20:22:53 -4311.595918c -7.02  -4.52c
iter:   9 20:23:39 -4311.595916c -7.86c -4.75c

Converged after 9 iterations.

Dipole moment: (-15.756043, -10.107821, 0.000907) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +437.637402
Potential:     -477.183265
External:        +0.000000
XC:            -4271.105280
Entropy (-ST):   -0.523309
Local:           -0.683118
--------------------------
Free energy:   -4311.857571
Extrapolated:  -4311.595916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.22902    1.13795
  0   317      0.25081    1.02989
  0   318      0.28343    0.86757
  0   319      0.48001    0.19380

  1   316     -0.26448    1.98917
  1   317     -0.13254    1.96006
  1   318     -0.11719    1.95359
  1   319      0.36321    0.51303


Fermi level: 0.25679

No gap

Forces in eV/Ang:
  0 Cu   -0.00318   -0.00037   -0.00630
  1 Cu    0.00755   -0.00299   -0.00384
  2 Cu    0.00173   -0.00671    0.00606
  3 Cu    0.00467   -0.00504   -0.00442
  4 Cu    0.00030   -0.01021    0.00181
  5 Cu    0.00867   -0.00293   -0.00233
  6 Cu   -0.00545    0.00409   -0.00610
  7 Cu    0.00664   -0.00411    0.00406
  8 Cu    0.00034   -0.00006   -0.00178
  9 Cu    0.00042   -0.00558   -0.00837
 10 Cu   -0.00142   -0.00578    0.01300
 11 Cu   -0.00425    0.00150   -0.00020
 12 Cu    0.01041   -0.00418    0.00644
 13 Cu    0.00204    0.00549   -0.00546
 14 Cu   -0.00265    0.00203    0.01018
 15 Cu   -0.00377   -0.00100    0.00409
 16 Cu    0.00345    0.00068    0.00183
 17 Cu   -0.01077    0.01607    0.00288
 18 Cu   -0.00624   -0.00156    0.00279
 19 Cu   -0.00457    0.00071   -0.00295
 20 Cu   -0.01736    0.00001    0.00844
 21 Cu   -0.00366    0.00711    0.00616
 22 Cu   -0.01173   -0.00737   -0.00257
 23 Cu   -0.00969    0.00049    0.01186
 24 Cu    0.01249   -0.00659   -0.00365
 25 Cu    0.00205   -0.00472    0.00431
 26 Cu    0.00263    0.00215   -0.00286
 27 Cu    0.00448   -0.00020    0.00368
 28 Cu    0.00588   -0.00611    0.01233
 29 Cu   -0.00235    0.00457    0.00698
 30 Cu    0.00510    0.00441   -0.00562
 31 Cu   -0.00224   -0.00022    0.00716
 32 Cu    0.00404   -0.00320    0.00109
 33 Cu   -0.00826    0.00539    0.00339
 34 Cu    0.00427    0.00455    0.01698
 35 Cu   -0.00500    0.00268    0.00079
 36 Cu   -0.00088   -0.00062   -0.01288
 37 Cu    0.00412    0.00005   -0.01191
 38 Cu    0.00087   -0.00017   -0.01114
 39 Cu   -0.00502    0.00254   -0.00658
 40 Cu    0.00324   -0.00248   -0.00393
 41 Cu    0.00118   -0.00409    0.00053
 42 Cu    0.01338   -0.00203    0.00191
 43 Cu   -0.00362    0.00504   -0.00590
 44 Cu   -0.00507    0.00562    0.00211
 45 Cu   -0.00402    0.00323    0.00756
 46 Cu   -0.01894    0.01710    0.00207
 47 Cu   -0.00055    0.00284   -0.00339
 48 Cu    0.00910    0.00894   -0.01010
 49 Cu    0.00380   -0.00469   -0.00322
 50 Cu    0.00162   -0.00077   -0.00439
 51 Cu    0.00536   -0.00779    0.00015
 52 Cu   -0.00987   -0.00049    0.00224
 53 Cu    0.00004    0.00564   -0.01766
 54 Cl   -0.00896    0.00735   -0.01057
 55 Cl   -0.00183   -0.00087    0.00281
 56 Cl    0.01708   -0.00806   -0.00619
 57 Cl   -0.00066    0.00021   -0.00045
 58 Cl    0.00909   -0.00467   -0.00136
 59 Cl   -0.00003   -0.00322   -0.00475

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   239.378   239.375   0.6% |
 Symmetrize density:                         0.002     0.002   0.0% |
Forces:                                    941.960   941.960   2.5% ||
Hamiltonian:                               396.420     0.865   0.0% |
 Atomic:                                     8.183     1.683   0.0% |
  XC Correction:                             6.500     6.500   0.0% |
 Calculate atomic Hamiltonians:             82.432    82.432   0.2% |
 Communicate:                               13.874    13.874   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.257     0.257   0.0% |
 XC 3D grid:                               290.807    41.342   0.1% |
  VdW-DF integral:                         249.464    12.042   0.0% |
   Convolution:                             17.732    17.732   0.0% |
   FFT:                                      8.556     8.556   0.0% |
   gather:                                  83.361    83.361   0.2% |
   hmm1:                                     5.460     5.460   0.0% |
   hmm2:                                    12.856    12.856   0.0% |
   iFFT:                                     9.634     9.634   0.0% |
   potential:                               94.756     1.316   0.0% |
    collect:                                14.320    14.320   0.0% |
    p1:                                     43.476    43.476   0.1% |
    p2:                                     19.137    19.137   0.1% |
    sum:                                    16.507    16.507   0.0% |
   splines:                                  5.067     5.067   0.0% |
LCAO initialization:                       214.906     0.517   0.0% |
 LCAO eigensolver:                          14.865     0.001   0.0% |
  Blacs Orbital Layouts:                     0.509     0.001   0.0% |
   General diagonalize:                      0.499     0.499   0.0% |
   Redistribute coefs:                       0.006     0.006   0.0% |
   Send coefs to domains:                    0.004     0.004   0.0% |
  Calculate projections:                     0.008     0.008   0.0% |
  Distribute overlap matrix:                13.998     0.001   0.0% |
   Scalapack redistribute:                   0.010     0.010   0.0% |
   blocked summation:                       13.987    13.987   0.0% |
  Potential matrix:                          0.142     0.142   0.0% |
  SparseAtomicCorrection:                    0.025     0.025   0.0% |
  Sum over cells:                            0.181     0.181   0.0% |
 LCAO to grid:                             197.225   197.225   0.5% |
 Set positions (LCAO WFS):                   2.298     0.028   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.027     0.027   0.0% |
  ST tci:                                    0.410     0.410   0.0% |
  Scalapack redistribute:                    0.048     0.048   0.0% |
  blocked summation:                         1.633     1.633   0.0% |
  mktci:                                     0.149     0.149   0.0% |
PWDescriptor:                                0.722     0.722   0.0% |
Redistribute:                                0.071     0.071   0.0% |
SCF-cycle:                               35984.882  2058.809   5.4% |-|
 Davidson:                               25295.967  5841.307  15.3% |-----|
  Apply H:                                2867.538  2821.554   7.4% |--|
   HMM T:                                   45.985    45.985   0.1% |
  Subspace diag:                          4475.518     0.171   0.0% |
   calc_h_matrix:                         3431.155   634.410   1.7% ||
    Apply H:                              2796.745  2745.598   7.2% |--|
     HMM T:                                 51.147    51.147   0.1% |
   diagonalize:                            122.762   122.762   0.3% |
   rotate_psi:                             921.429   921.429   2.4% ||
  calc. matrices:                         9607.980  3999.273  10.5% |---|
   Apply H:                               5608.707  5517.060  14.5% |-----|
    HMM T:                                  91.647    91.647   0.2% |
  diagonalize:                             861.839   861.839   2.3% ||
  rotate_psi:                             1641.785  1641.785   4.3% |-|
 Density:                                 3134.275     0.033   0.0% |
  Atomic density matrices:                  10.407    10.407   0.0% |
  Mix:                                    1409.157  1409.157   3.7% ||
  Multipole moments:                         0.758     0.758   0.0% |
  Pseudo density:                         1713.919  1713.889   4.5% |-|
   Symmetrize density:                       0.030     0.030   0.0% |
 Hamiltonian:                             5335.761    11.901   0.0% |
  Atomic:                                  117.404    30.246   0.1% |
   XC Correction:                           87.158    87.158   0.2% |
  Calculate atomic Hamiltonians:          1127.397  1127.397   3.0% ||
  Communicate:                             173.834   173.834   0.5% |
  Poisson:                                   3.476     3.476   0.0% |
  XC 3D grid:                             3901.749   550.936   1.4% ||
   VdW-DF integral:                       3350.813   152.852   0.4% |
    Convolution:                           229.668   229.668   0.6% |
    FFT:                                   115.322   115.322   0.3% |
    gather:                               1220.979  1220.979   3.2% ||
    hmm1:                                   73.850    73.850   0.2% |
    hmm2:                                  171.649   171.649   0.5% |
    iFFT:                                  125.527   125.527   0.3% |
    potential:                            1260.958    17.678   0.0% |
     collect:                              187.610   187.610   0.5% |
     p1:                                   577.036   577.036   1.5% ||
     p2:                                   249.707   249.707   0.7% |
     sum:                                  228.927   228.927   0.6% |
    splines:                                 0.008     0.008   0.0% |
 Orthonormalize:                           160.069     0.020   0.0% |
  calc_s_matrix:                            21.729    21.729   0.1% |
  inverse-cholesky:                          5.029     5.029   0.0% |
  projections:                              98.433    98.433   0.3% |
  rotate_psi_s:                             34.858    34.858   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     299.790   299.790   0.8% |
-------------------------------------------------------------------
Total:                                             38078.128 100.0%

Memory usage: 1.23 GiB
Date: Mon Oct 17 20:23:56 2022
