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

User:   thorkong@node029.cluster
Date:   Mon Oct 17 13:27:11 2022
Arch:   x86_64
Pid:    20354
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

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

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

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

Reference energy: -2606927.690960

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients (min, max): 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: 241.60 MiB
  Calculator: 804.71 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: 750.10 MiB
      Arrays psit_nG: 350.59 MiB
      Eigensolver: 381.69 MiB
      Projections: 1.85 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: 68
Number of atomic orbitals: 992
Number of bands in calculation: 420
Number of valence electrons: 692
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                              
                                              
                                              
                                              
                     Cl     Cl     Cl         
                                              
                 Cl    Cl                     
            Cl          CCl   Cu     Cu       
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu        Cu    Cu     Cu       
                   CCu    Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu   CCu          Cl            
                     Cl     Cl                
               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)
  60 Cl     4.840254    4.930032   23.057792    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.176970    1.105521    7.627990    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.525825    5.890548    7.624209    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.377612    0.192715   23.096412    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.535671    2.617828   22.668468    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.796854    2.949642    7.999351    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.285427    1.026889    7.992637    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.486022    4.935873   23.094060    ( 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 13:33:51 -5407.827464
iter:   2 13:34:58 -5579.476512  +1.78  -0.59
iter:   3 13:35:53 -5003.427326  +1.58  -0.61
iter:   4 13:37:14 -6070.397945  +1.37  -0.81
iter:   5 13:38:13 -4966.436017  -0.13  -0.54
iter:   6 13:39:05 -4651.838440  +0.67  -0.91
iter:   7 13:39:52 -4732.068995  -0.74  -1.32
iter:   8 13:40:36 -4671.093499  -1.25  -1.09
iter:   9 13:41:20 -4586.043714  -1.30  -1.25
iter:  10 13:42:17 -4583.555975  -2.17  -1.59
iter:  11 13:43:04 -4596.919172  -1.99  -1.59
iter:  12 13:43:50 -4594.087002  -2.76  -1.49
iter:  13 13:44:43 -4588.628706  -2.38  -1.52
iter:  14 13:45:34 -4584.521131  -2.47  -1.53
iter:  15 13:46:25 -4586.588392  -3.01  -1.57
iter:  16 13:47:27 -4583.719795  -2.27  -1.54
iter:  17 13:48:21 -4582.338334  -2.66  -1.57
iter:  18 13:49:11 -4584.424331  -1.88  -1.65
iter:  19 13:50:21 -4582.651407  -3.00  -1.72
iter:  20 13:51:23 -4581.384015  -2.35  -1.79
iter:  21 13:52:22 -4581.073311  -2.30  -1.85
iter:  22 13:53:29 -4580.656260  -2.86  -1.95
iter:  23 13:54:32 -4580.946443  -3.22  -2.18
iter:  24 13:55:30 -4580.620160c -2.99  -2.18
iter:  25 13:56:35 -4580.534087  -3.74  -2.34
iter:  26 13:57:39 -4580.530693c -4.47  -2.53
iter:  27 13:58:33 -4580.503525c -3.86  -2.56
iter:  28 13:59:33 -4580.469805c -3.92  -2.70
iter:  29 14:00:33 -4580.463299c -4.44  -2.89
iter:  30 14:01:33 -4580.459668c -5.14  -2.94
iter:  31 14:02:28 -4580.459163c -5.21  -2.98
iter:  32 14:03:26 -4580.459312c -4.79  -3.02
iter:  33 14:04:22 -4580.459209c -5.46  -3.22
iter:  34 14:05:19 -4580.458099c -5.76  -3.27
iter:  35 14:06:26 -4580.457831c -5.87  -3.48
iter:  36 14:07:17 -4580.457387c -5.97  -3.55
iter:  37 14:08:07 -4580.457340c -6.38  -3.63
iter:  38 14:08:53 -4580.457121c -6.78  -3.67
iter:  39 14:09:51 -4580.457182c -7.08  -3.76
iter:  40 14:10:40 -4580.457172c -6.44  -3.76
iter:  41 14:11:48 -4580.457141c -7.11  -3.83
iter:  42 14:12:41 -4580.457204c -6.89  -3.92
iter:  43 14:13:36 -4580.457143c -7.30  -4.08c
iter:  44 14:14:29 -4580.457169c -7.50c -4.24c

Converged after 44 iterations.

Dipole moment: (-22.434670, -22.334598, -0.211964) |e|*Ang

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

Kinetic:       +594.618126
Potential:     -594.028519
External:        +0.000000
XC:            -4579.804432
Entropy (-ST):   -0.871049
Local:           -0.806820
--------------------------
Free energy:   -4580.892694
Extrapolated:  -4580.457169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      1.20669    1.25608
  0   345      1.25774    1.00667
  0   346      1.27006    0.94516
  0   347      1.32926    0.66280

  1   344      0.94363    1.91817
  1   345      1.19967    1.28857
  1   346      1.31819    0.71274
  1   347      1.44677    0.26548


Fermi level: 1.25908

No gap

Forces in eV/Ang:
  0 Cu   -0.03138   -0.27097    0.28103
  1 Cu    0.00783    0.28560    0.32674
  2 Cu    0.08245   -0.34881    0.28330
  3 Cu    0.26819    0.20527    0.42873
  4 Cu   -0.06063    0.02132   -0.08505
  5 Cu   -0.04682   -0.00687   -0.08307
  6 Cu   -0.00073   -0.05441   -0.07074
  7 Cu    0.04191   -0.06002    0.07637
  8 Cu    0.02421   -0.01029    0.03834
  9 Cu    0.00238    0.00437   -0.02368
 10 Cu    0.00066    0.00379   -0.02404
 11 Cu   -0.00002   -0.00240   -0.03260
 12 Cu   -0.00556    0.00254   -0.04562
 13 Cu   -0.00358   -0.00697    0.00864
 14 Cu    0.00820   -0.00978    0.00722
 15 Cu   -0.01069   -0.00493   -0.04633
 16 Cu   -0.03509    0.03019   -0.03632
 17 Cu    0.05873   -0.00191    0.10549
 18 Cu   -0.02193    0.03854    0.02797
 19 Cu   -0.03630   -0.06025    0.06695
 20 Cu    0.12223   -0.00256   -0.14391
 21 Cu    0.14007   -0.17517   -0.12774
 22 Cu   -0.04315   -0.11082    0.10675
 23 Cu    0.17434    0.08261   -0.22497
 24 Cu   -0.03348   -0.08571    0.11519
 25 Cu    0.15494   -0.08797    0.00662
 26 Cu   -0.01575    0.04979    0.00234
 27 Cu    0.04455    0.07755   -0.12820
 28 Cu    0.00265   -0.01404    0.05649
 29 Cu    0.00432   -0.01529    0.00608
 30 Cu   -0.00775    0.01093   -0.01350
 31 Cu    0.01766    0.01204   -0.02839
 32 Cu   -0.01459   -0.02499    0.15454
 33 Cu   -0.01309    0.05427   -0.00607
 34 Cu   -0.03912   -0.04705    0.09069
 35 Cu    0.06768    0.00148   -0.04927
 36 Cu   -0.01668    0.01158    0.03480
 37 Cu   -0.35980   -0.02043    0.61874
 38 Cu    0.02796   -0.02318    0.01596
 39 Cu   -0.00779    0.00892   -0.15613
 40 Cu   -0.02214   -0.01385    0.01949
 41 Cu   -0.00638    0.00541    0.03770
 42 Cu   -0.00836    0.00577   -0.01263
 43 Cu    0.01503    0.01080    0.05929
 44 Cu    0.08441   -0.00002    0.11704
 45 Cu   -0.00118   -0.05969    0.02040
 46 Cu   -0.15705    0.11473    0.03785
 47 Cu   -0.15501   -0.00992    0.04147
 48 Cu    0.01750    0.18122   -0.15413
 49 Cu   -0.03510    0.02750   -0.07756
 50 Cu   -0.00417    0.01322    0.00666
 51 Cu   -0.01543   -0.01115    0.02382
 52 Cu    0.03555   -0.00878    0.07918
 53 Cu   -0.17653    0.21683   -0.00261
 54 Cl    1.33370   -1.63784   -0.42002
 55 Cl    0.07136    1.56137   -0.00577
 56 Cl   -1.63066   -0.54993    0.07138
 57 Cl    0.39972   -0.68144   -1.36675
 58 Cl   -1.55343   -2.36888    0.14255
 59 Cl    0.96705    1.85650    0.01819
 60 Cl    0.34868   -0.55770    0.45923
 61 Cl   -1.74832    0.48561   -0.86715
 62 Cl    1.29175   -3.34804   -0.21964
 63 Cl   -0.90042    1.89687    0.06920
 64 Cl   -1.29687   -1.40242   -0.29077
 65 Cl    0.71867    4.91103    0.29920
 66 Cl    0.80714   -0.43100    0.21073
 67 Cl    1.17255    0.35529   -0.08745

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.882900   -0.022628   10.044982    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.175802    2.218877    9.981167    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272095   -0.008703   10.047352    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.573866    2.258417   10.058184    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.903396    3.014525   12.129310    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.585373    0.750921   12.152642    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.501571    3.019147   12.121390    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205410    0.769736   12.123079    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510783    1.510849   14.275102    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817845    3.779377   14.272012    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895683    1.507258   14.281878    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204744    3.779000   14.274282    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898099   -0.006103   16.437420    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202684    2.263206   16.411596    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271503   -0.002077   16.415305    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579777    2.267522   16.416192    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897362    3.020731   18.533420    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576871    0.759501   18.539805    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.516579    3.018931   18.558963    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217317    0.766903   18.568608    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.487374    1.472640   20.715540    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.846325    3.819140   20.712924    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.871031    1.508230   20.655790    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.186203    3.797404   20.638032    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.531751    4.555774    9.958745    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.874200    4.530513   10.029476    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212494    5.278207   12.126635    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801299    5.271720   12.110238    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121993    6.047074   14.246474    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516840    6.046056   14.278456    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510798    4.532265   16.409727    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889344    4.533410   16.405416    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204202    5.282718   18.540739    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813960    5.268006   18.565383    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129781    6.043669   20.653706    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.504039    6.066043   20.646520    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514968   -0.030449   10.039020    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.823828    2.241135   10.063248    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122525    3.020238   12.150724    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815087    0.756204   12.143399    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131687    1.510002   14.279018    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440560    3.775342   14.270153    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503762   -0.004381   16.402737    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817335    2.264617   16.410361    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116509    3.026555   18.558335    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806096    0.760815   18.554317    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.142240    1.505586   20.655570    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.447251    3.785053   20.647272    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.144046    4.529993   10.024114    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442730    5.280659   12.145038    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750229    6.044436   14.267131    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124829    4.535624   16.404689    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434042    5.289117   18.531299    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.741564    6.038947   20.646162    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.200779    2.598423   22.650337    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.855968    3.429650    8.014631    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.035486    4.885719   23.058807    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.932007    1.100334    7.573474    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.795162    5.647980    7.629064    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.116509    0.367389   23.097144    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.854279    4.907600   23.076263    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.106648    1.125053    7.593111    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.577782    5.755882    7.615374    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.341395    0.269012   23.099195    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.483508    2.561419   22.656773    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.825761    3.147176    8.011385    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.317892    1.009553    8.001113    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.533185    4.950164   23.090543    ( 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 14:16:20 -4583.628610  -1.79
iter:   2 14:17:41 -4586.329042  -2.63  -2.22
iter:   3 14:18:40 -4583.705693  -2.83  -1.87
iter:   4 14:19:35 -4584.014715  -3.03  -2.19
iter:   5 14:20:22 -4583.814824c -3.84  -2.10
iter:   6 14:21:07 -4582.997930  -3.94  -2.14
iter:   7 14:21:51 -4582.991446  -3.79  -2.54
iter:   8 14:22:35 -4582.899657c -4.12  -2.55
iter:   9 14:23:19 -4582.943756c -4.41  -2.92
iter:  10 14:24:04 -4582.886069c -4.55  -2.71
iter:  11 14:24:53 -4582.883176c -5.26  -3.03
iter:  12 14:25:53 -4582.885783c -4.96  -3.14
iter:  13 14:26:57 -4582.880530c -5.78  -3.14
iter:  14 14:28:01 -4582.878737c -5.50  -3.37
iter:  15 14:28:49 -4582.877984c -6.36  -3.41
iter:  16 14:29:36 -4582.877813c -5.88  -3.68
iter:  17 14:30:22 -4582.877544c -6.43  -3.82
iter:  18 14:31:15 -4582.877946c -6.51  -3.85
iter:  19 14:32:10 -4582.877502c -6.96  -4.02c
iter:  20 14:33:12 -4582.877736c -7.33  -4.33c
iter:  21 14:34:05 -4582.877647c -8.09c -4.40c

Converged after 21 iterations.

Dipole moment: (-32.375791, -23.189693, -0.105980) |e|*Ang

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

Kinetic:       +578.006421
Potential:     -583.034401
External:        +0.000000
XC:            -4576.660733
Entropy (-ST):   -0.912856
Local:           -0.732506
--------------------------
Free energy:   -4583.334075
Extrapolated:  -4582.877647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      1.07866    1.32727
  0   345      1.12146    1.12512
  0   346      1.14847    0.99071
  0   347      1.20950    0.69554

  1   344      0.95940    1.73340
  1   345      1.11458    1.15882
  1   346      1.23137    0.59987
  1   347      1.30234    0.34806


Fermi level: 1.14661

No gap

Forces in eV/Ang:
  0 Cu   -0.02830   -0.13142    0.18579
  1 Cu    0.02372    0.23385    0.15442
  2 Cu    0.05297   -0.16375   -0.03411
  3 Cu    0.05609    0.07956    0.11103
  4 Cu   -0.04516    0.03026   -0.02979
  5 Cu   -0.03716   -0.00526   -0.03392
  6 Cu   -0.01817   -0.02175    0.00909
  7 Cu    0.03444   -0.04602    0.08192
  8 Cu    0.02033   -0.00683    0.02743
  9 Cu    0.00064    0.00459   -0.02647
 10 Cu   -0.00070    0.00462   -0.03253
 11 Cu   -0.00203   -0.00542   -0.03413
 12 Cu   -0.00737    0.00832   -0.03607
 13 Cu   -0.00488   -0.00566    0.00898
 14 Cu    0.00812   -0.00930    0.01421
 15 Cu   -0.00563   -0.00772   -0.03688
 16 Cu   -0.03119    0.01502   -0.01971
 17 Cu    0.04141    0.00369    0.09025
 18 Cu   -0.01118    0.02344    0.00429
 19 Cu   -0.02840   -0.04621    0.06140
 20 Cu    0.02605    0.00039   -0.17891
 21 Cu    0.05411   -0.12393   -0.07559
 22 Cu   -0.04590   -0.12277    0.00649
 23 Cu    0.14641    0.07217   -0.00964
 24 Cu   -0.01742   -0.07013    0.16013
 25 Cu    0.13849   -0.00188   -0.07335
 26 Cu   -0.00357    0.02550    0.03142
 27 Cu    0.03669    0.03955   -0.07263
 28 Cu    0.00395   -0.01483    0.04708
 29 Cu    0.00470   -0.01060    0.00004
 30 Cu   -0.01006    0.00800   -0.01041
 31 Cu    0.01569    0.01247   -0.01691
 32 Cu   -0.01353   -0.00392    0.10245
 33 Cu   -0.01032    0.04054   -0.00584
 34 Cu   -0.05269   -0.04292    0.08941
 35 Cu    0.01757   -0.02317    0.09461
 36 Cu    0.03164    0.03928   -0.13401
 37 Cu   -0.13015   -0.03580    0.05823
 38 Cu    0.02471    0.00244    0.04485
 39 Cu   -0.00522   -0.00998   -0.07375
 40 Cu   -0.01745   -0.01362    0.00967
 41 Cu   -0.00445    0.00727    0.02838
 42 Cu   -0.00506    0.00307   -0.00316
 43 Cu    0.01273    0.00984    0.05174
 44 Cu    0.07259   -0.00628    0.07959
 45 Cu    0.00390   -0.04449    0.00103
 46 Cu   -0.11392    0.03645    0.09098
 47 Cu   -0.05806    0.01415    0.07440
 48 Cu    0.00754    0.10304   -0.18043
 49 Cu   -0.03992    0.00869   -0.07832
 50 Cu   -0.00705    0.01029   -0.01025
 51 Cu   -0.01007   -0.01051    0.02736
 52 Cu    0.02580   -0.00557    0.06815
 53 Cu   -0.10316    0.15596    0.13224
 54 Cl    0.88192   -0.99114   -0.38021
 55 Cl   -0.02271    0.92179    0.08503
 56 Cl   -1.27602   -0.48245    0.04895
 57 Cl    0.19097   -0.68387   -0.93854
 58 Cl   -0.89883   -1.33713    0.10682
 59 Cl    0.62564    1.09446   -0.01891
 60 Cl    0.21437   -0.12533    0.23109
 61 Cl   -0.54304    0.08057   -0.34644
 62 Cl    0.67455   -1.51248    0.01627
 63 Cl   -0.66343    1.17978   -0.03266
 64 Cl   -0.63166   -0.89401   -0.24680
 65 Cl    0.34830    2.52072    0.50392
 66 Cl    0.10813    0.01421    0.28155
 67 Cl    0.95055    0.22882   -0.06648

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.881637   -0.033527   10.056286    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.176117    2.230365    9.994309    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.275411   -0.022733   10.058747    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584654    2.266673   10.075428    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900957    3.015382   12.125889    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583489    0.750644   12.149301    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.501541    3.016959   12.118544    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207096    0.767322   12.126151    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511757    1.510436   14.276644    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817941    3.779553   14.271060    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895710    1.507411   14.280911    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204744    3.778904   14.272971    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897876   -0.006001   16.435585    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202540    2.262925   16.411944    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271833   -0.002470   16.415596    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579347    2.267324   16.414329    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895951    3.021945   18.531959    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579234    0.759424   18.544048    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.515697    3.020482   18.560088    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215857    0.764480   18.571301    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.492291    1.472537   20.709751    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.851959    3.812094   20.707786    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.869295    1.503773   20.660084    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.193216    3.800727   20.628983    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530405    4.552327    9.963378    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.880432    4.526974   10.029743    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211860    5.280210   12.126729    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.803091    5.274840   12.105081    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122099    6.046510   14.248746    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517014    6.045441   14.278700    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510486    4.532704   16.409184    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890054    4.533894   16.404274    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203615    5.281713   18.546955    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813434    5.270189   18.565139    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.128207    6.041776   20.657354    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.506762    6.066102   20.644538    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514298   -0.029983   10.040420    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.809356    2.240314   10.088136    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123650    3.019305   12.151366    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.814773    0.756563   12.137119    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130797    1.509445   14.279802    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440304    3.775560   14.271669    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503426   -0.004149   16.402229    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817939    2.265052   16.412746    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119905    3.026554   18.563043    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806048    0.758414   18.555138    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.135923    1.510201   20.657092    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.441016    3.784654   20.648940    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.144750    4.537283   10.017915    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441318    5.281765   12.141919    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750062    6.044967   14.267399    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124209    4.535175   16.405647    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435472    5.288764   18.534484    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.734464    6.047668   20.646057    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.254423    2.532545   22.633442    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.858839    3.492452    8.014399    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.969897    4.863599   23.061678    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.948085    1.072925    7.518500    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.732679    5.552698    7.634798    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.155406    0.442062   23.097875    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.868303    4.885168   23.094734    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.036326    1.144586    7.558232    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.629739    5.621215    7.606540    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.305177    0.345309   23.101979    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.431344    2.505010   22.645077    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.854667    3.344709    8.023420    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.350357    0.992217    8.009589    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.580348    4.964455   23.087025    ( 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 14:35:32 -4585.148185  -1.86
iter:   2 14:36:45 -4591.780048  -2.32  -2.10
iter:   3 14:37:49 -4584.947520  -2.54  -1.73
iter:   4 14:38:45 -4584.231743  -3.73  -2.15
iter:   5 14:39:38 -4584.129435  -4.45  -2.40
iter:   6 14:40:34 -4584.392926c -3.96  -2.47
iter:   7 14:41:31 -4584.290621c -3.90  -2.33
iter:   8 14:42:47 -4584.127934c -3.66  -2.37
iter:   9 14:43:34 -4584.137793c -4.14  -2.56
iter:  10 14:44:18 -4584.189620c -3.85  -2.54
iter:  11 14:45:03 -4584.010207c -4.62  -2.45
iter:  12 14:45:55 -4584.001062c -4.78  -2.95
iter:  13 14:46:38 -4583.994723c -5.42  -3.14
iter:  14 14:47:37 -4583.992786c -5.47  -3.33
iter:  15 14:48:50 -4583.993168c -6.13  -3.65
iter:  16 14:49:47 -4583.993223c -6.19  -3.69
iter:  17 14:50:38 -4583.992879c -6.26  -3.75
iter:  18 14:51:27 -4583.992806c -7.10  -3.95
iter:  19 14:52:16 -4583.992836c -7.10  -4.07c
iter:  20 14:53:13 -4583.992740c -7.19  -4.16c
iter:  21 14:54:06 -4583.992834c -7.13  -4.18c
iter:  22 14:54:56 -4583.992811c -7.70c -4.29c

Converged after 22 iterations.

Dipole moment: (-34.911529, -21.118979, -0.032880) |e|*Ang

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

Kinetic:       +572.207717
Potential:     -579.475083
External:        +0.000000
XC:            -4575.576576
Entropy (-ST):   -0.899018
Local:           -0.699360
--------------------------
Free energy:   -4584.442320
Extrapolated:  -4583.992811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      1.07617    1.26110
  0   345      1.08366    1.22587
  0   346      1.13357    0.98027
  0   347      1.19429    0.68750

  1   344      0.98412    1.62154
  1   345      1.10913    1.10211
  1   346      1.19263    0.69498
  1   347      1.23369    0.52204


Fermi level: 1.12963

No gap

Forces in eV/Ang:
  0 Cu   -0.03453    0.00597    0.10090
  1 Cu    0.01954    0.13651    0.08853
  2 Cu    0.04026    0.01689   -0.23966
  3 Cu   -0.09644   -0.04353   -0.10019
  4 Cu   -0.02219    0.04212    0.03973
  5 Cu   -0.02442   -0.00446    0.02605
  6 Cu   -0.04309    0.01772    0.09726
  7 Cu    0.02230   -0.03276    0.09201
  8 Cu    0.01799   -0.00275    0.01599
  9 Cu   -0.00091    0.00428   -0.03176
 10 Cu   -0.00276    0.00575   -0.03771
 11 Cu   -0.00427   -0.00642   -0.03390
 12 Cu   -0.00751    0.01370   -0.02252
 13 Cu   -0.00441   -0.00462    0.01028
 14 Cu    0.00704   -0.00665    0.02462
 15 Cu   -0.00370   -0.01066   -0.02200
 16 Cu   -0.02601    0.00034   -0.00915
 17 Cu    0.02317    0.01150    0.07239
 18 Cu   -0.00071    0.00359   -0.02549
 19 Cu   -0.02113   -0.03210    0.05230
 20 Cu   -0.08130   -0.01539   -0.30387
 21 Cu   -0.01653   -0.06243   -0.10378
 22 Cu   -0.06012   -0.15364   -0.22082
 23 Cu    0.12056    0.07983    0.11493
 24 Cu    0.01511   -0.03320    0.30881
 25 Cu    0.10431    0.07715   -0.08068
 26 Cu    0.00608   -0.00221    0.06439
 27 Cu    0.03078    0.00157   -0.01373
 28 Cu    0.00416   -0.01739    0.03789
 29 Cu    0.00494   -0.00769   -0.00575
 30 Cu   -0.01163    0.00313   -0.00061
 31 Cu    0.01369    0.01332   -0.00118
 32 Cu   -0.01642    0.01936    0.04246
 33 Cu   -0.00151    0.02823   -0.01065
 34 Cu   -0.05668   -0.02771    0.03740
 35 Cu   -0.02952   -0.05052    0.16026
 36 Cu    0.07796    0.08514   -0.15674
 37 Cu    0.02781   -0.07796   -0.21964
 38 Cu    0.02078    0.02651    0.07844
 39 Cu    0.00106   -0.03783    0.02370
 40 Cu   -0.01446   -0.01303    0.00098
 41 Cu   -0.00197    0.00989    0.01719
 42 Cu   -0.00246    0.00089    0.01086
 43 Cu    0.01095    0.00910    0.05082
 44 Cu    0.06081   -0.01437    0.03883
 45 Cu    0.01144   -0.02505   -0.02297
 46 Cu   -0.04498   -0.03072    0.06774
 47 Cu    0.02908    0.02704    0.04494
 48 Cu    0.01118    0.09054    0.16442
 49 Cu   -0.04206   -0.00868   -0.07396
 50 Cu   -0.00887    0.00552   -0.02571
 51 Cu   -0.00547   -0.01036    0.03572
 52 Cu    0.01237   -0.00492    0.05528
 53 Cu   -0.04192    0.08986    0.16919
 54 Cl    0.42663   -0.33134   -0.20575
 55 Cl    0.02983    0.28578   -0.06025
 56 Cl   -1.06347   -0.43468    0.06525
 57 Cl    0.20861   -0.14739   -0.51466
 58 Cl   -0.31349   -0.24582   -0.25763
 59 Cl    0.30447    0.43446    0.04998
 60 Cl    0.09192    0.13245    0.02954
 61 Cl    0.18205   -0.32145   -0.07744
 62 Cl    0.15745   -0.64119    0.13236
 63 Cl   -0.41848    0.53843   -0.01879
 64 Cl   -0.00161   -0.33466   -0.05432
 65 Cl    0.09657    0.49527    0.16567
 66 Cl   -0.51810    0.38096    0.31192
 67 Cl    0.80185    0.10941    0.00922

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.877400   -0.033577   10.069206    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.178487    2.247577   10.005872    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.280483   -0.021691   10.030752    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.573825    2.262024   10.064604    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898119    3.020504   12.130423    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.580422    0.750089   12.152196    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.496361    3.018934   12.130031    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.209894    0.763215   12.137423    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513988    1.510076   14.278674    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817838    3.780080   14.267176    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895380    1.508113   14.276312    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204231    3.778125   14.268805    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896958   -0.004347   16.432751    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202000    2.262350   16.413203    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272701   -0.003297   16.418575    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578872    2.266028   16.411554    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892726    3.022072   18.530757    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582185    0.760801   18.553045    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.515549    3.021022   18.557105    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213215    0.760452   18.577776    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.482868    1.470681   20.672830    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.850370    3.804096   20.694955    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.861949    1.484998   20.633852    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.208196    3.810553   20.642156    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.532125    4.548095   10.000811    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.893404    4.535995   10.020068    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212547    5.280086   12.134472    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806916    5.275248   12.103068    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122606    6.044380   14.253459    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517620    6.044473   14.278026    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509067    4.533111   16.409072    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891750    4.535529   16.404052    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201601    5.283969   18.552495    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813215    5.273735   18.563842    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.121286    6.038313   20.662104    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.503406    6.060036   20.663656    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.523618   -0.019720   10.021685    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811679    2.230888   10.063496    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126226    3.022425   12.160836    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.814879    0.752042   12.139524    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128997    1.507840   14.279976    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440049    3.776763   14.273842    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503106   -0.004025   16.403498    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819297    2.266176   16.419020    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127451    3.024828   18.568040    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807420    0.755235   18.552436    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.130074    1.506834   20.665339    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.444071    3.787875   20.654458    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.146143    4.548675   10.037235    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436165    5.280801   12.132812    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748985    6.045668   14.264329    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123507    4.533899   16.410007    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.437059    5.288148   18.541351    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.728927    6.059080   20.666380    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.309464    2.488093   22.607530    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.862625    3.531214    8.007143    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.837492    4.809811   23.069720    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.974283    1.053285    7.452787    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.690611    5.516451    7.604244    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.194731    0.499525   23.103932    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.880336    4.899503   23.099584    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.053249    1.107336    7.546471    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.652317    5.534687    7.621822    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.252343    0.415379   23.099917    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.427478    2.460826   22.637727    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.868307    3.418131    8.044174    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.290389    1.036772    8.047666    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.680019    4.978607   23.087886    ( 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 14:56:22 -4587.820140  -1.90
iter:   2 14:57:16 -4599.748539  -1.88  -1.93
iter:   3 14:58:00 -4586.837044  -2.19  -1.60
iter:   4 14:58:53 -4585.008482  -3.29  -1.97
iter:   5 14:59:47 -4584.928437  -4.49  -2.38
iter:   6 15:00:33 -4585.058270c -3.86  -2.42
iter:   7 15:01:18 -4584.783395c -3.83  -2.31
iter:   8 15:02:04 -4584.761540c -3.38  -2.46
iter:   9 15:03:02 -4584.690015c -4.03  -2.50
iter:  10 15:03:54 -4584.728366c -3.88  -2.60
iter:  11 15:05:04 -4584.612760c -4.64  -2.56
iter:  12 15:06:01 -4584.582352c -4.31  -2.90
iter:  13 15:06:48 -4584.575907c -5.10  -3.15
iter:  14 15:07:32 -4584.575211c -5.58  -3.37
iter:  15 15:08:22 -4584.574395c -5.93  -3.51
iter:  16 15:09:12 -4584.575896c -5.49  -3.59
iter:  17 15:09:59 -4584.574316c -6.07  -3.60
iter:  18 15:11:05 -4584.574160c -6.51  -3.89
iter:  19 15:12:07 -4584.574113c -7.33  -3.95
iter:  20 15:13:13 -4584.574392c -6.75  -4.06c
iter:  21 15:14:09 -4584.574147c -7.12  -4.19c
iter:  22 15:15:00 -4584.574179c -8.16c -4.39c

Converged after 22 iterations.

Dipole moment: (-35.903432, -19.117049, 0.099814) |e|*Ang

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

Kinetic:       +571.173167
Potential:     -578.546939
External:        +0.000000
XC:            -4576.113147
Entropy (-ST):   -0.809225
Local:           -0.682648
--------------------------
Free energy:   -4584.978792
Extrapolated:  -4584.574179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      1.15121    1.31108
  0   345      1.17271    1.21105
  0   346      1.20942    1.03068
  0   347      1.27128    0.72841

  1   344      0.85438    1.94741
  1   345      1.17869    1.18231
  1   346      1.28340    0.67323
  1   347      1.32969    0.48418


Fermi level: 1.21556

No gap

Forces in eV/Ang:
  0 Cu    0.02376    0.01363    0.11081
  1 Cu    0.04140    0.04731    0.12294
  2 Cu    0.03426    0.03860   -0.11906
  3 Cu   -0.06013    0.01575   -0.02982
  4 Cu   -0.03831    0.02569   -0.01878
  5 Cu   -0.03664    0.01069   -0.01319
  6 Cu    0.02450   -0.04255    0.03612
  7 Cu    0.02337   -0.01240    0.02466
  8 Cu    0.01313   -0.00265    0.03346
  9 Cu    0.00279    0.00288    0.01260
 10 Cu   -0.00330    0.00268   -0.01384
 11 Cu   -0.01105   -0.00090    0.02543
 12 Cu   -0.00477    0.01233   -0.00059
 13 Cu   -0.00585   -0.00267   -0.00310
 14 Cu    0.00695   -0.00029    0.01598
 15 Cu    0.00098   -0.00876   -0.00479
 16 Cu    0.02585    0.02542    0.00899
 17 Cu   -0.03142   -0.02682    0.01279
 18 Cu   -0.02308    0.01527   -0.05110
 19 Cu   -0.00994   -0.03342   -0.07681
 20 Cu   -0.11278    0.00744   -0.31349
 21 Cu   -0.04441   -0.04893   -0.25698
 22 Cu   -0.03787   -0.03167   -0.21303
 23 Cu    0.05217    0.05305    0.08085
 24 Cu    0.03016   -0.05113    0.28293
 25 Cu    0.00512    0.06690    0.00717
 26 Cu   -0.02120    0.03733    0.00903
 27 Cu    0.01832    0.01984    0.08742
 28 Cu    0.00680   -0.01836    0.03092
 29 Cu    0.00217   -0.00192    0.00779
 30 Cu   -0.00645   -0.00016    0.00105
 31 Cu    0.00399    0.00899    0.00760
 32 Cu   -0.01789    0.01097    0.05027
 33 Cu   -0.01614    0.01597    0.00536
 34 Cu   -0.05122    0.01649   -0.17520
 35 Cu   -0.04672   -0.06757    0.09939
 36 Cu    0.01433    0.10768   -0.08749
 37 Cu    0.00878   -0.06328   -0.08443
 38 Cu   -0.01677   -0.03618   -0.00118
 39 Cu    0.01848   -0.00154   -0.05413
 40 Cu   -0.00997   -0.00863    0.02251
 41 Cu   -0.00217    0.01638    0.02200
 42 Cu   -0.00087   -0.00643    0.02316
 43 Cu    0.01131    0.00885    0.02184
 44 Cu    0.03398   -0.02036    0.01694
 45 Cu    0.03102   -0.01322   -0.02755
 46 Cu    0.02442   -0.01846   -0.02975
 47 Cu    0.08029   -0.05118   -0.15964
 48 Cu    0.03579    0.07700    0.32574
 49 Cu    0.00891    0.01975   -0.05087
 50 Cu   -0.01214   -0.00741   -0.00773
 51 Cu    0.00043   -0.00596    0.03865
 52 Cu    0.01654    0.00012    0.06127
 53 Cu    0.00474    0.05906    0.01196
 54 Cl    0.02509    0.46044   -0.15009
 55 Cl    0.30226   -0.19073   -0.12523
 56 Cl   -0.53511   -0.52055    0.33702
 57 Cl    0.02521    0.00409   -0.63747
 58 Cl   -0.19305    0.33587   -0.48789
 59 Cl   -0.01188   -0.13525    0.21248
 60 Cl   -0.07266    0.11600   -0.07951
 61 Cl    0.15833   -0.28493    0.02408
 62 Cl   -0.17271   -0.37754    0.11240
 63 Cl   -0.06352   -0.34256    0.17966
 64 Cl    0.37459    0.24591    0.02686
 65 Cl   -0.06368   -0.06717    0.01560
 66 Cl   -0.13346    0.33801    0.33559
 67 Cl    0.37885    0.26176    0.40990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.877158   -0.033205   10.092934    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.185186    2.266660   10.030324    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.288553   -0.017892    9.998046    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.560198    2.261608   10.055377    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.891224    3.027294   12.130941    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.573632    0.750961   12.152250    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.495689    3.014927   12.142120    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.214871    0.758564   12.148651    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517248    1.509457   14.284315    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818115    3.780816   14.265869    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894753    1.508946   14.271308    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202536    3.777459   14.268809    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895712   -0.001687   16.430484    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200897    2.261592   16.413750    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274188   -0.003956   16.422625    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578609    2.264040   16.408819    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893430    3.025370   18.530835    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580724    0.758516   18.561376    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512556    3.023423   18.548968    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.209996    0.753317   18.573338    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.463198    1.470268   20.608422    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.844531    3.791778   20.654328    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.852028    1.467509   20.590219    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.225795    3.824226   20.660125    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.536822    4.538559   10.061754    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.903821    4.549997   10.014185    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.210395    5.284737   12.141000    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812013    5.278286   12.111635    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123795    6.040606   14.260756    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518326    6.043493   14.278522    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507257    4.533427   16.409059    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893501    4.537816   16.404684    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197961    5.286761   18.563157    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.811051    5.278397   18.563554    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.110069    6.037664   20.644678    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.495720    6.047627   20.688836    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.531803    0.000535    9.998145    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.812722    2.216544   10.038859    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126132    3.020133   12.167403    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817151    0.748729   12.133954    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126429    1.505610   14.282907    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439579    3.779611   14.278196    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502739   -0.004689   16.407128    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821685    2.268082   16.426327    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.137230    3.021159   18.574123    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.812124    0.751138   18.547308    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.128207    1.502770   20.667695    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.455204    3.783902   20.639223    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.151523    4.566791   10.089428    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.433470    5.282637   12.119929    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746744    6.045325   14.261274    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122997    4.532234   16.417841    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440332    5.287690   18.553929    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.724812    6.075204   20.682053    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.357164    2.505091   22.569315    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.902128    3.542470    7.986900    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.672599    4.706706   23.116406    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.997515    1.036901    7.323463    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.630701    5.520801    7.524534    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.225273    0.531939   23.133934    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.881583    4.921013   23.095476    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.076240    1.049027    7.537173    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.653178    5.413122    7.645107    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.203528    0.431761   23.120497    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.464100    2.453165   22.634491    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.873456    3.483927    8.061970    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.235936    1.106863    8.115861    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.800999    5.021779   23.137618    ( 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 15:16:21 -4588.659942  -1.64
iter:   2 15:17:13 -4609.360526  -1.74  -1.87
iter:   3 15:18:15 -4586.425623  -2.02  -1.50
iter:   4 15:19:06 -4585.388080  -3.31  -2.09
iter:   5 15:19:57 -4585.303527  -3.70  -2.38
iter:   6 15:20:49 -4585.263378c -4.66  -2.37
iter:   7 15:21:50 -4585.974092  -2.96  -2.40
iter:   8 15:22:47 -4585.487197  -4.11  -2.12
iter:   9 15:23:45 -4585.018563  -3.66  -2.25
iter:  10 15:24:43 -4585.163533  -3.64  -2.68
iter:  11 15:25:38 -4584.973567c -4.34  -2.48
iter:  12 15:26:31 -4584.974238c -4.67  -2.90
iter:  13 15:27:25 -4584.971517c -4.68  -2.97
iter:  14 15:28:19 -4584.965572c -4.64  -3.15
iter:  15 15:29:12 -4584.961391c -5.09  -3.35
iter:  16 15:30:06 -4584.962937c -5.87  -3.58
iter:  17 15:31:00 -4584.961460c -6.57  -3.54
iter:  18 15:31:55 -4584.961768c -5.91  -3.68
iter:  19 15:32:59 -4584.960859c -6.06  -3.86
iter:  20 15:33:55 -4584.961157c -6.94  -3.79
iter:  21 15:34:47 -4584.961192c -7.04  -3.94
iter:  22 15:35:43 -4584.961280c -7.37  -4.07c
iter:  23 15:36:39 -4584.961395c -6.67  -4.14c
iter:  24 15:37:23 -4584.961262c -7.56c -4.45c

Converged after 24 iterations.

Dipole moment: (-36.144029, -19.060607, 0.232706) |e|*Ang

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

Kinetic:       +571.066129
Potential:     -577.976386
External:        +0.000000
XC:            -4576.998638
Entropy (-ST):   -0.767514
Local:           -0.668609
--------------------------
Free energy:   -4585.345019
Extrapolated:  -4584.961262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      1.17315    1.37695
  0   345      1.20394    1.23791
  0   346      1.23535    1.08528
  0   347      1.30296    0.75267

  1   344      0.81713    1.97460
  1   345      1.19121    1.29697
  1   346      1.30894    0.72481
  1   347      1.40251    0.36468


Fermi level: 1.25245

No gap

Forces in eV/Ang:
  0 Cu    0.04580    0.01208    0.04474
  1 Cu    0.04359   -0.00957    0.12685
  2 Cu    0.03749    0.04580   -0.01610
  3 Cu   -0.00042    0.06841   -0.03456
  4 Cu   -0.02362    0.01662   -0.02262
  5 Cu   -0.03157    0.02266   -0.01459
  6 Cu    0.05080   -0.06777    0.03972
  7 Cu    0.01938    0.00967   -0.00221
  8 Cu    0.00582   -0.01019    0.02847
  9 Cu    0.00783   -0.00510    0.05387
 10 Cu   -0.00303   -0.00109   -0.00411
 11 Cu   -0.01222    0.00524    0.05049
 12 Cu   -0.00857    0.00008    0.00652
 13 Cu   -0.00855    0.00341   -0.03124
 14 Cu    0.00203   -0.00353   -0.00332
 15 Cu    0.01399   -0.00217    0.01650
 16 Cu    0.08009    0.02299   -0.02305
 17 Cu   -0.07931   -0.06636   -0.07284
 18 Cu   -0.04847    0.02724   -0.10837
 19 Cu   -0.01778   -0.02205   -0.26831
 20 Cu   -0.02071    0.05488   -0.03236
 21 Cu   -0.00235   -0.01279   -0.24025
 22 Cu    0.01346    0.10765    0.08442
 23 Cu   -0.05666   -0.00198    0.08434
 24 Cu    0.01831   -0.05969    0.11268
 25 Cu   -0.08181    0.05649    0.06887
 26 Cu   -0.03392    0.03898   -0.01389
 27 Cu   -0.01301    0.04563    0.24127
 28 Cu    0.01157   -0.00536    0.02866
 29 Cu   -0.01003    0.00670    0.01942
 30 Cu   -0.00056    0.00459    0.00447
 31 Cu   -0.00819    0.00516    0.02436
 32 Cu   -0.00394   -0.00366    0.03056
 33 Cu   -0.04475    0.00161   -0.02548
 34 Cu   -0.02993    0.00717   -0.25413
 35 Cu   -0.00613   -0.02586    0.09809
 36 Cu   -0.05799    0.07182   -0.04436
 37 Cu    0.03465    0.00107   -0.00629
 38 Cu   -0.03613   -0.08003   -0.02311
 39 Cu    0.02287    0.01396   -0.06524
 40 Cu   -0.00409   -0.00446    0.02815
 41 Cu   -0.00823    0.01044    0.00778
 42 Cu    0.01027   -0.01772    0.02079
 43 Cu    0.00539    0.00439   -0.01425
 44 Cu   -0.00153   -0.03162   -0.08196
 45 Cu    0.04062    0.01046   -0.04702
 46 Cu    0.03482    0.00482   -0.02141
 47 Cu    0.08526   -0.06130   -0.24007
 48 Cu    0.02365   -0.04861    0.16659
 49 Cu    0.07836    0.06359    0.05443
 50 Cu   -0.00880   -0.00764    0.00261
 51 Cu    0.00615    0.00539    0.03923
 52 Cu    0.02068    0.01332    0.01461
 53 Cu    0.00545    0.02454   -0.03595
 54 Cl   -0.04180    0.90058   -0.33119
 55 Cl    0.55959   -0.41015   -0.17099
 56 Cl    2.46065   -1.09452    0.50179
 57 Cl   -0.19157   -0.05074   -0.77013
 58 Cl   -0.03742    0.60395   -0.67234
 59 Cl   -0.39816   -0.45880    0.28192
 60 Cl   -0.14198    0.10232   -0.15839
 61 Cl    0.13466   -0.22507    0.03214
 62 Cl   -0.53477    0.03948    0.08924
 63 Cl    0.01494   -1.02923    0.27479
 64 Cl    0.52769    0.54612   -0.14786
 65 Cl    0.00733   -0.38903    0.11384
 66 Cl    0.02200    0.25127    0.50688
 67 Cl   -2.42172    0.98931    0.69725

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.878172   -0.032257   10.121183    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194673    2.289387   10.064234    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.300002   -0.011405    9.958000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.544419    2.263996   10.040877    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882713    3.036258   12.131817    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.564560    0.752969   12.152560    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.496289    3.007893   12.159794    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.221516    0.753579   12.162728    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.521306    1.508085   14.291770    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818833    3.781300   14.266749    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893889    1.509864   14.264882    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200094    3.776928   14.270376    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893696    0.001217   16.427788    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199171    2.260950   16.412613    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275925   -0.005113   16.427020    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579141    2.261695   16.406462    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898032    3.029687   18.528735    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575456    0.752724   18.567223    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506721    3.027505   18.533592    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.204950    0.744177   18.554237    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.441712    1.472876   20.537417    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.839029    3.777225   20.599114    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.841594    1.452229   20.549026    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.242988    3.839628   20.686291    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.542631    4.524780   10.135736    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.912571    4.569231   10.009792    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.206625    5.291144   12.148833    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.816990    5.284115   12.134193    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125784    6.036219   14.270793    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518480    6.042717   14.279958    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505109    4.534191   16.409297    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895129    4.540766   16.406757    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.193832    5.289770   18.576469    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.806113    5.283912   18.560966    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.095791    6.036027   20.615334    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.487620    6.033089   20.724572    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.538632    0.026486    9.967604    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.816800    2.200759   10.007716    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.124756    3.014174   12.175427    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.820602    0.744967   12.125973    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123245    1.502767   14.287299    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438512    3.783176   14.283250    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503002   -0.006386   16.412056    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.824607    2.270439   16.434123    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.148490    3.015234   18.575710    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.819340    0.747076   18.538713    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.126344    1.498363   20.671904    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.471351    3.777938   20.612935    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.158132    4.583322   10.151656    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.434338    5.288081   12.109117    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743839    6.044850   14.257598    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122681    4.530678   16.428859    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.445140    5.287955   18.568241    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.719243    6.095214   20.701463    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.418600    2.559665   22.503609    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.974324    3.541847    7.955488    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.648404    4.523267   23.192334    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.015184    1.010834    7.135397    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.559769    5.548029    7.400103    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.240895    0.553699   23.180317    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.878488    4.951601   23.083724    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.110724    0.969845    7.526020    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.628029    5.276513    7.676854    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.140609    0.407015   23.155129    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.527461    2.463687   22.618145    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.884768    3.546477    8.093810    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.166730    1.200702    8.223251    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.777324    5.131509   23.226118    ( 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 15:38:40 -4587.661644  -1.48
iter:   2 15:39:26 -4587.783286  -2.29  -2.03
iter:   3 15:40:12 -4586.974659  -2.81  -2.02
iter:   4 15:41:13 -4586.200977  -3.57  -2.17
iter:   5 15:42:09 -4586.811741  -3.15  -2.40
iter:   6 15:43:11 -4586.126811  -3.94  -2.13
iter:   7 15:44:02 -4585.939147  -3.45  -2.42
iter:   8 15:45:01 -4585.958336c -4.05  -2.78
iter:   9 15:45:59 -4585.952001c -4.15  -2.72
iter:  10 15:46:54 -4585.932899c -4.59  -2.73
iter:  11 15:47:46 -4585.915775c -4.51  -2.86
iter:  12 15:48:38 -4585.966418c -4.48  -3.14
iter:  13 15:49:31 -4585.912027c -4.52  -2.79
iter:  14 15:50:22 -4585.910542c -5.72  -3.42
iter:  15 15:51:14 -4585.909390c -5.49  -3.51
iter:  16 15:52:21 -4585.910186c -6.13  -3.74
iter:  17 15:53:23 -4585.909362c -6.55  -3.79
iter:  18 15:54:34 -4585.909723c -6.66  -3.88
iter:  19 15:55:36 -4585.909430c -6.01  -3.96
iter:  20 15:56:33 -4585.909491c -6.95  -4.27c
iter:  21 15:57:26 -4585.909382c -7.13  -4.34c
iter:  22 15:58:11 -4585.909525c -7.31  -4.40c
iter:  23 15:58:56 -4585.909472c -7.83c -4.43c

Converged after 23 iterations.

Dipole moment: (-34.976020, -20.698921, 0.221081) |e|*Ang

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

Kinetic:       +561.530194
Potential:     -571.264647
External:        +0.000000
XC:            -4575.147809
Entropy (-ST):   -0.769754
Local:           -0.642334
--------------------------
Free energy:   -4586.294349
Extrapolated:  -4585.909472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      1.01609    1.52483
  0   345      1.07764    1.26849
  0   346      1.12601    1.03337
  0   347      1.18690    0.73538

  1   344      0.71749    1.96902
  1   345      1.03963    1.43437
  1   346      1.16396    0.84490
  1   347      1.24107    0.50558


Fermi level: 1.13269

No gap

Forces in eV/Ang:
  0 Cu    0.05587   -0.06598    0.00806
  1 Cu    0.08835   -0.03660    0.13441
  2 Cu    0.02729    0.02799    0.06964
  3 Cu    0.07826    0.10862   -0.06547
  4 Cu   -0.01436    0.00528   -0.01283
  5 Cu   -0.01858    0.03413   -0.01037
  6 Cu    0.07468   -0.08945    0.05669
  7 Cu    0.01257    0.02655   -0.03613
  8 Cu   -0.00459   -0.01629    0.02015
  9 Cu    0.01182   -0.01849    0.10807
 10 Cu   -0.00223   -0.00453    0.00753
 11 Cu   -0.01077    0.01197    0.07279
 12 Cu   -0.02251   -0.01580   -0.01063
 13 Cu   -0.01271    0.01085   -0.06692
 14 Cu   -0.00236   -0.00888   -0.03037
 15 Cu    0.03019    0.00373    0.02265
 16 Cu    0.11241    0.01079   -0.04568
 17 Cu   -0.11491   -0.09580   -0.13453
 18 Cu   -0.06561    0.04859   -0.16010
 19 Cu   -0.03384   -0.01719   -0.39978
 20 Cu    0.08574    0.08254    0.34334
 21 Cu    0.09210    0.12032   -0.09943
 22 Cu    0.06757    0.20224    0.39014
 23 Cu   -0.15590   -0.06806    0.06230
 24 Cu    0.00869   -0.03005   -0.14145
 25 Cu   -0.14198    0.04443    0.11026
 26 Cu   -0.04366    0.03499   -0.03250
 27 Cu   -0.03507    0.07624    0.36596
 28 Cu    0.01767    0.01379    0.03703
 29 Cu   -0.03069    0.01865    0.03881
 30 Cu    0.00450    0.01551   -0.00279
 31 Cu   -0.02223   -0.00021    0.02863
 32 Cu    0.01129   -0.02083    0.03588
 33 Cu   -0.07329   -0.01512   -0.06587
 34 Cu    0.05367   -0.08270    0.04405
 35 Cu    0.03351    0.06589    0.10196
 36 Cu   -0.13467    0.00379   -0.03042
 37 Cu    0.05826    0.09198    0.04556
 38 Cu   -0.04183   -0.10893   -0.05217
 39 Cu    0.01454    0.03257   -0.08392
 40 Cu    0.00387   -0.00224    0.03333
 41 Cu   -0.01462   -0.00150   -0.00019
 42 Cu    0.02872   -0.02764   -0.01125
 43 Cu   -0.00260   -0.00618   -0.06278
 44 Cu   -0.02169   -0.03810   -0.19364
 45 Cu    0.03323    0.02150   -0.04247
 46 Cu    0.01091    0.01980    0.08299
 47 Cu    0.00947    0.03997    0.06874
 48 Cu   -0.01790   -0.16982   -0.15225
 49 Cu    0.15839    0.11265    0.19402
 50 Cu    0.00255   -0.00229    0.02688
 51 Cu    0.01492    0.01760    0.01987
 52 Cu    0.02360    0.03140   -0.05547
 53 Cu   -0.03410   -0.03026    0.09848
 54 Cl    0.20975    0.73898   -0.46255
 55 Cl    0.68765   -0.40675   -0.26585
 56 Cl    0.83902   -1.06587    0.23694
 57 Cl   -0.26465   -0.10035   -0.86472
 58 Cl    0.05101    0.73451   -0.71446
 59 Cl   -0.66472   -0.33922    0.19889
 60 Cl   -0.15010    0.09241   -0.20070
 61 Cl   -0.02215   -0.10328    0.06313
 62 Cl   -0.79919    0.34356    0.07976
 63 Cl   -0.17199   -1.10992    0.12777
 64 Cl    0.50124    0.36211   -0.26609
 65 Cl    0.20792   -0.70040    0.31086
 66 Cl    0.06476    0.15654    0.63387
 67 Cl   -0.63510    1.04380    0.52031

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.879185   -0.031309   10.149433    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.204160    2.312114   10.098144    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.311450   -0.004918    9.917954    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.528639    2.266384   10.026377    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.874202    3.045221   12.132693    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.555488    0.754976   12.152870    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.496888    3.000859   12.177469    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.228161    0.748593   12.176805    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.525364    1.506713   14.299225    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819551    3.781783   14.267629    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893025    1.510783   14.258456    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197653    3.776397   14.271943    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891679    0.004120   16.425092    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197445    2.260309   16.411475    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277663   -0.006271   16.431415    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579672    2.259350   16.404106    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.902635    3.034003   18.526635    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570187    0.746932   18.573070    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500886    3.031587   18.518215    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199904    0.735038   18.535137    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.420225    1.475484   20.466411    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.833527    3.762673   20.543900    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.831160    1.436949   20.507832    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.260182    3.855031   20.712456    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.548440    4.511002   10.209717    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.921321    4.588466   10.005398    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202856    5.297550   12.156665    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.821966    5.289944   12.156750    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127773    6.031831   14.280830    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518635    6.041940   14.281394    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502961    4.534955   16.409536    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896758    4.543716   16.408830    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.189703    5.292779   18.589780    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.801174    5.289427   18.558378    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.081514    6.034390   20.585990    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.479520    6.018550   20.760309    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.545461    0.052437    9.937063    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.820878    2.184973    9.976573    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123380    3.008215   12.183452    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.824053    0.741205   12.117993    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120061    1.499923   14.291691    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437445    3.786741   14.288305    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503265   -0.008083   16.416985    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827529    2.272796   16.441920    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.159751    3.009310   18.577297    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.826555    0.743014   18.530118    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.124480    1.493956   20.676112    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.487498    3.771975   20.586647    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.164741    4.599853   10.213883    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435205    5.293525   12.098304    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.740934    6.044375   14.253923    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122365    4.529122   16.439877    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.449948    5.288220   18.582553    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.713674    6.115224   20.720874    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.480036    2.614239   22.437903    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.046520    3.541224    7.924076    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.624208    4.339829   23.268261    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.032853    0.984768    6.947331    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.488837    5.575257    7.275672    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.256516    0.575460   23.226701    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.875392    4.982189   23.071971    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.145208    0.890663    7.514866    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.602880    5.139904    7.708601    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.077689    0.382270   23.189760    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.590821    2.474210   22.601799    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.896079    3.609028    8.125651    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.097523    1.294542    8.330641    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.753650    5.241239   23.314618    ( 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 16:00:21 -4589.233072  -1.48
iter:   2 16:01:13 -4592.579671  -2.08  -1.94
iter:   3 16:01:58 -4589.250188  -2.35  -1.76
iter:   4 16:02:43 -4586.977874  -3.06  -1.98
iter:   5 16:03:41 -4586.843857  -3.65  -2.32
iter:   6 16:04:26 -4586.881835c -3.60  -2.38
iter:   7 16:05:14 -4586.606907c -3.59  -2.34
iter:   8 16:06:04 -4586.727206c -3.67  -2.70
iter:   9 16:06:50 -4586.599159c -4.18  -2.52
iter:  10 16:07:33 -4586.573494c -4.71  -2.75
iter:  11 16:08:18 -4586.571689c -4.50  -2.93
iter:  12 16:09:02 -4586.579582c -4.59  -3.04
iter:  13 16:09:50 -4586.565905c -5.06  -3.04
iter:  14 16:10:51 -4586.564743c -5.81  -3.42
iter:  15 16:11:39 -4586.563751c -5.35  -3.50
iter:  16 16:12:23 -4586.563588c -6.34  -3.68
iter:  17 16:13:07 -4586.563568c -5.91  -3.78
iter:  18 16:13:56 -4586.563637c -6.59  -3.86
iter:  19 16:15:02 -4586.563615c -6.94  -4.06c
iter:  20 16:16:05 -4586.563701c -6.94  -4.13c
iter:  21 16:17:01 -4586.563626c -7.37  -4.22c
iter:  22 16:17:56 -4586.563582c -7.25  -4.32c
iter:  23 16:18:54 -4586.563616c -7.54c -4.39c

Converged after 23 iterations.

Dipole moment: (-33.525190, -22.519666, 0.217738) |e|*Ang

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

Kinetic:       +554.994060
Potential:     -566.999979
External:        +0.000000
XC:            -4573.572466
Entropy (-ST):   -0.771030
Local:           -0.599716
--------------------------
Free energy:   -4586.949131
Extrapolated:  -4586.563616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.84728    1.61370
  0   345      0.92914    1.29635
  0   346      0.99991    0.95169
  0   347      1.03747    0.76817

  1   344      0.60956    1.95653
  1   345      0.86005    1.57233
  1   346      0.97693    1.06648
  1   347      1.04604    0.72802


Fermi level: 0.99024

No gap

Forces in eV/Ang:
  0 Cu    0.07095   -0.17158   -0.00772
  1 Cu    0.14904   -0.05793    0.17964
  2 Cu    0.01667   -0.00338    0.14871
  3 Cu    0.12142    0.16232   -0.04434
  4 Cu   -0.01086   -0.00822    0.00617
  5 Cu   -0.00229    0.04254    0.00769
  6 Cu    0.09346   -0.12908    0.10299
  7 Cu    0.00958    0.04029   -0.06910
  8 Cu   -0.01485   -0.02179    0.01865
  9 Cu    0.01265   -0.03171    0.16717
 10 Cu   -0.00126   -0.00661    0.02485
 11 Cu   -0.00820    0.01810    0.09470
 12 Cu   -0.03668   -0.03286   -0.03208
 13 Cu   -0.01695    0.01783   -0.10200
 14 Cu   -0.00394   -0.01333   -0.05914
 15 Cu    0.04495    0.00858    0.02897
 16 Cu    0.14475   -0.00294   -0.08096
 17 Cu   -0.16345   -0.13187   -0.22344
 18 Cu   -0.08264    0.08433   -0.23112
 19 Cu   -0.06796   -0.02770   -0.55128
 20 Cu    0.19298    0.11137    0.73327
 21 Cu    0.17488    0.28362   -0.01807
 22 Cu    0.13184    0.28975    0.68352
 23 Cu   -0.26131   -0.13592    0.04754
 24 Cu    0.01501    0.03393   -0.41882
 25 Cu   -0.19499    0.01988    0.18309
 26 Cu   -0.06613    0.03572   -0.03218
 27 Cu   -0.05283    0.12089    0.50748
 28 Cu    0.02294    0.03425    0.04812
 29 Cu   -0.05082    0.02888    0.06165
 30 Cu    0.00898    0.02720   -0.01063
 31 Cu   -0.03582   -0.00633    0.03302
 32 Cu    0.02934   -0.03782    0.04124
 33 Cu   -0.10579   -0.02977   -0.12952
 34 Cu    0.12708   -0.14372    0.32682
 35 Cu    0.08184    0.16663    0.11996
 36 Cu   -0.18736   -0.09191   -0.02481
 37 Cu    0.08352    0.21420    0.09856
 38 Cu   -0.04424   -0.13671   -0.07908
 39 Cu   -0.00369    0.05372   -0.10781
 40 Cu    0.01016    0.00020    0.03479
 41 Cu   -0.01983   -0.01602   -0.00611
 42 Cu    0.04550   -0.03771   -0.04681
 43 Cu   -0.00940   -0.01716   -0.11236
 44 Cu   -0.03199   -0.04966   -0.32251
 45 Cu    0.03112    0.02743   -0.04276
 46 Cu   -0.01780    0.04472    0.18346
 47 Cu   -0.05007    0.10733    0.38466
 48 Cu   -0.08801   -0.29575   -0.58529
 49 Cu    0.28009    0.18233    0.39736
 50 Cu    0.01384    0.00578    0.05699
 51 Cu    0.02392    0.03107   -0.00150
 52 Cu    0.02677    0.05423   -0.14438
 53 Cu   -0.07369   -0.08391    0.23473
 54 Cl    0.39702    0.52008   -0.44059
 55 Cl    0.64961   -0.28775   -0.43471
 56 Cl   -0.54303   -0.54805    0.00902
 57 Cl   -0.19681   -0.13660   -0.81884
 58 Cl    0.11178    0.80115   -0.67554
 59 Cl   -0.82998   -0.34589    0.14563
 60 Cl   -0.23689    0.04174   -0.31236
 61 Cl   -0.14445    0.03904    0.20105
 62 Cl   -0.90899    0.47115   -0.02248
 63 Cl   -0.28055   -1.04523   -0.06132
 64 Cl    0.42941    0.25025   -0.31808
 65 Cl    0.35599   -0.98215    0.46994
 66 Cl    0.01743    0.08122    0.45481
 67 Cl    0.93364    0.62030    0.34042

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.881465   -0.035692   10.175415    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.216829    2.332546   10.134201    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.322504    0.000261    9.884538    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.517483    2.272683   10.011761    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.866168    3.053369   12.134127    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.547195    0.757825   12.153645    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.499365    2.991370   12.196981    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.234543    0.744858   12.188489    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.528740    1.504856   14.306446    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820516    3.781369   14.272594    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892206    1.511477   14.253018    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.195262    3.776351   14.275380    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888781    0.005890   16.421444    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195409    2.260184   16.407772    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279162   -0.007766   16.433897    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581332    2.257411   16.402495    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.910236    3.037663   18.522312    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.561484    0.738395   18.573021    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.493487    3.037596   18.498100    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.193254    0.725826   18.503990    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.406257    1.480652   20.421492    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.833762    3.756991   20.494282    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.824963    1.429516   20.488769    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.269642    3.865744   20.737703    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.554017    4.499493   10.266215    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.925160    4.606591   10.005570    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.197823    5.304085   12.163489    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.825274    5.298523   12.190114    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130200    6.028753   14.291483    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517405    6.041950   14.284293    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.501181    4.536451   16.409410    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897378    4.546293   16.411487    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.186722    5.294546   18.603256    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.793885    5.293835   18.552287    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.071932    6.028384   20.570839    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.474570    6.010046   20.796809    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.547182    0.073408    9.907771    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.826635    2.176287    9.950190    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121318    2.999607   12.189363    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.826908    0.738918   12.108244    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.117359    1.497265   14.296485    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435923    3.789501   14.292784    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504734   -0.010588   16.420029    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.829959    2.274488   16.446300    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.169573    3.002593   18.570259    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.833800    0.739833   18.521197    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.121406    1.491154   20.686081    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.500123    3.770331   20.575790    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.168101    4.607278   10.252836    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443194    5.303283   12.099066    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.738693    6.044243   14.251992    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122663    4.528493   16.449880    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.455080    5.289900   18.591695    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.705860    6.131745   20.746842    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.552854    2.667994   22.365051    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.127477    3.539508    7.883868    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.570665    4.158971   23.334770    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.046253    0.955069    6.752609    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.423879    5.613676    7.145985    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.252560    0.594052   23.271397    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.868034    5.010796   23.054221    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.170784    0.819620    7.508385    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.559952    5.020966    7.736910    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.007731    0.342742   23.217525    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.655212    2.482851   22.577316    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.918613    3.650336    8.169454    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.031777    1.382564    8.440940    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.772475    5.355610   23.400199    ( 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 16:20:35 -4588.879849  -1.60
iter:   2 16:21:38 -4589.274622  -2.27  -2.04
iter:   3 16:22:25 -4587.912245  -2.93  -2.00
iter:   4 16:23:13 -4587.498850  -3.55  -2.25
iter:   5 16:23:58 -4587.346425  -3.29  -2.36
iter:   6 16:24:47 -4587.204267c -3.59  -2.46
iter:   7 16:25:41 -4587.199640c -4.13  -2.76
iter:   8 16:26:59 -4587.180076c -4.60  -2.79
iter:   9 16:27:54 -4587.179289c -4.65  -2.87
iter:  10 16:28:48 -4587.180715c -4.43  -2.93
iter:  11 16:29:50 -4587.185459c -4.64  -2.96
iter:  12 16:30:45 -4587.170950c -4.98  -3.06
iter:  13 16:31:40 -4587.168597c -5.81  -3.30
iter:  14 16:32:43 -4587.167579c -5.30  -3.52
iter:  15 16:33:37 -4587.167795c -5.74  -3.62
iter:  16 16:34:28 -4587.167352c -6.32  -3.68
iter:  17 16:35:15 -4587.167285c -6.67  -3.89
iter:  18 16:36:06 -4587.167117c -6.39  -3.93
iter:  19 16:36:59 -4587.167403c -6.66  -4.06c
iter:  20 16:38:03 -4587.167080c -7.28  -4.19c
iter:  21 16:38:57 -4587.167254c -7.85c -4.26c

Converged after 21 iterations.

Dipole moment: (-32.963499, -24.290987, 0.285858) |e|*Ang

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

Kinetic:       +550.130517
Potential:     -564.053804
External:        +0.000000
XC:            -4572.301192
Entropy (-ST):   -0.777344
Local:           -0.554104
--------------------------
Free energy:   -4587.555926
Extrapolated:  -4587.167254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.72321    1.50695
  0   345      0.77001    1.31369
  0   346      0.85191    0.91533
  0   347      0.88216    0.76814

  1   344      0.50171    1.93104
  1   345      0.67826    1.65464
  1   346      0.76331    1.34355
  1   347      0.86979    0.82748


Fermi level: 0.83493

No gap

Forces in eV/Ang:
  0 Cu    0.08151   -0.29819    0.02158
  1 Cu    0.23905   -0.04139    0.20739
  2 Cu   -0.00598   -0.05272    0.20332
  3 Cu    0.00523    0.25543    0.12098
  4 Cu   -0.01202   -0.01760    0.04428
  5 Cu    0.01770    0.04313    0.01943
  6 Cu    0.10474   -0.13137    0.13720
  7 Cu    0.00917    0.04284   -0.07768
  8 Cu   -0.02178   -0.02858    0.02033
  9 Cu    0.01168   -0.04291    0.20224
 10 Cu   -0.00207   -0.00780    0.03394
 11 Cu   -0.00401    0.02462    0.09719
 12 Cu   -0.04996   -0.04630   -0.06769
 13 Cu   -0.02061    0.02175   -0.14073
 14 Cu   -0.00947   -0.01793   -0.08196
 15 Cu    0.05403    0.01007    0.02370
 16 Cu    0.12679   -0.02770   -0.06406
 17 Cu   -0.14701   -0.11968   -0.20004
 18 Cu   -0.08089    0.07784   -0.23350
 19 Cu   -0.07410   -0.01205   -0.46440
 20 Cu    0.21314    0.08882    0.89550
 21 Cu    0.21234    0.49107   -0.12532
 22 Cu    0.17195    0.29860    0.77155
 23 Cu   -0.31963   -0.14416    0.00851
 24 Cu    0.02341    0.10537   -0.63193
 25 Cu   -0.19087   -0.00389    0.21568
 26 Cu   -0.05979    0.02581   -0.02606
 27 Cu   -0.03403    0.11105    0.48491
 28 Cu    0.02768    0.05498    0.06325
 29 Cu   -0.07034    0.03686    0.07962
 30 Cu    0.00640    0.03816   -0.02303
 31 Cu   -0.04157   -0.01212    0.03038
 32 Cu    0.03443   -0.04481    0.06719
 33 Cu   -0.10343   -0.02088   -0.15693
 34 Cu    0.17376   -0.12213    0.45870
 35 Cu    0.12333    0.25020    0.12170
 36 Cu   -0.18656   -0.18371   -0.02120
 37 Cu    0.10102    0.32282    0.10075
 38 Cu   -0.04202   -0.10920   -0.09645
 39 Cu   -0.02554    0.07538   -0.13382
 40 Cu    0.01551    0.00386    0.02430
 41 Cu   -0.02398   -0.03164   -0.01098
 42 Cu    0.06085   -0.04221   -0.08355
 43 Cu   -0.01298   -0.02926   -0.15038
 44 Cu   -0.01199   -0.04965   -0.36841
 45 Cu   -0.00183    0.03502    0.00051
 46 Cu   -0.01621    0.07058    0.22422
 47 Cu   -0.09319    0.12739    0.55533
 48 Cu   -0.13398   -0.28667   -0.77055
 49 Cu    0.29553    0.19590    0.48051
 50 Cu    0.03003    0.01837    0.08508
 51 Cu    0.03049    0.04058   -0.02744
 52 Cu    0.01826    0.06094   -0.16577
 53 Cu   -0.10125   -0.11437    0.34172
 54 Cl    0.51129    0.26921   -0.20892
 55 Cl    0.42109   -0.09463   -0.47658
 56 Cl   -1.01882   -0.01336   -0.13441
 57 Cl   -0.10969   -0.12334   -0.62080
 58 Cl    0.05814    0.71662   -0.62535
 59 Cl   -0.77000   -0.49565    0.15018
 60 Cl   -0.28504   -0.08810   -0.41606
 61 Cl   -0.05717    0.21568    0.35011
 62 Cl   -0.81034    0.40721   -0.11447
 63 Cl   -0.37617   -0.88031   -0.25087
 64 Cl    0.31978    0.06997   -0.30804
 65 Cl    0.41613   -1.16472    0.60699
 66 Cl   -0.03897   -0.01096   -0.13462
 67 Cl    1.44585    0.30160    0.16630

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.883746   -0.040075   10.201397    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.229497    2.352979   10.170259    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.333559    0.005441    9.851121    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.506328    2.278982    9.997145    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.858134    3.061516   12.135562    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.538902    0.760673   12.154421    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.501842    2.981881   12.216493    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.240926    0.741123   12.200173    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.532117    1.502998   14.313668    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821482    3.780955   14.277558    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891388    1.512172   14.247580    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.192870    3.776306   14.278817    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.885883    0.007660   16.417795    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193373    2.260059   16.404069    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.280660   -0.009260   16.436378    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582993    2.255473   16.400885    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.917836    3.041323   18.517989    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.552781    0.729858   18.572972    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.486089    3.043605   18.477984    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.186604    0.716614   18.472843    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.392288    1.485820   20.376573    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.833996    3.751309   20.444665    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.818765    1.422084   20.469706    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.279102    3.876457   20.762949    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.559594    4.487984   10.322712    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.928998    4.624716   10.005742    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.192790    5.310621   12.170312    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.828581    5.307102   12.223478    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132627    6.025675   14.302136    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516176    6.041961   14.287192    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.499401    4.537948   16.409285    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897998    4.548871   16.414144    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.183742    5.296313   18.616731    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.786596    5.298244   18.546197    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.062350    6.022378   20.555687    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.469619    6.001543   20.833308    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.548902    0.094379    9.878479    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.832392    2.167601    9.923806    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.119256    2.990999   12.195275    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.829764    0.736631   12.098495    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.114657    1.494608   14.301279    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434402    3.792262   14.297264    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506204   -0.013093   16.423074    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.832390    2.276180   16.450681    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.179395    2.995875   18.563220    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.841046    0.736651   18.512276    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.118333    1.488351   20.696049    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.512747    3.768688   20.564934    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.171461    4.614703   10.291789    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.451183    5.313042   12.099828    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.736452    6.044111   14.250062    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122961    4.527864   16.459882    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.460212    5.291579   18.600837    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.698045    6.148265   20.772810    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.625673    2.721749   22.292200    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.208435    3.537792    7.843661    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.517122    3.978113   23.401279    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.059653    0.925371    6.557886    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.358920    5.652095    7.016298    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.248603    0.612644   23.316094    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.860676    5.039404   23.036470    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.196361    0.748576    7.501903    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.517024    4.902027    7.765218    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.937772    0.303215   23.245289    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.719603    2.491493   22.552833    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.941147    3.691645    8.213258    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.966032    1.470586    8.551238    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.791300    5.469981   23.485780    ( 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 16:40:39 -4589.372577  -1.60
iter:   2 16:41:33 -4590.020111  -2.21  -2.00
iter:   3 16:42:20 -4587.932560  -2.91  -1.91
iter:   4 16:43:28 -4587.906845  -3.43  -2.28
iter:   5 16:44:38 -4587.460143  -3.48  -2.23
iter:   6 16:45:25 -4587.409370  -3.90  -2.53
iter:   7 16:46:14 -4587.346658c -3.54  -2.59
iter:   8 16:47:05 -4587.338680c -4.37  -2.72
iter:   9 16:47:54 -4587.330348c -4.17  -2.82
iter:  10 16:48:39 -4587.327173c -4.70  -2.86
iter:  11 16:49:25 -4587.328566c -4.79  -3.00
iter:  12 16:50:21 -4587.314770c -5.25  -2.92
iter:  13 16:51:10 -4587.311571c -5.30  -3.27
iter:  14 16:52:24 -4587.312348c -5.16  -3.39
iter:  15 16:53:44 -4587.309559c -5.38  -3.32
iter:  16 16:54:36 -4587.310089c -6.03  -3.68
iter:  17 16:55:21 -4587.309292c -6.48  -3.77
iter:  18 16:56:05 -4587.309355c -6.30  -3.86
iter:  19 16:56:52 -4587.309408c -6.51  -3.98
iter:  20 16:57:54 -4587.309502c -6.57  -3.90
iter:  21 16:58:45 -4587.309521c -7.49c -4.27c

Converged after 21 iterations.

Dipole moment: (-32.206397, -26.010566, 0.330951) |e|*Ang

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

Kinetic:       +549.462947
Potential:     -564.370043
External:        +0.000000
XC:            -4571.495457
Entropy (-ST):   -0.800158
Local:           -0.506889
--------------------------
Free energy:   -4587.709600
Extrapolated:  -4587.309521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.60393    1.43050
  0   345      0.64064    1.27006
  0   346      0.71400    0.91037
  0   347      0.74528    0.75862

  1   344      0.40284    1.89881
  1   345      0.53146    1.67661
  1   346      0.57812    1.52957
  1   347      0.73633    0.80118


Fermi level: 0.69603

No gap

Forces in eV/Ang:
  0 Cu    0.09592   -0.40592    0.01848
  1 Cu    0.36811   -0.02922    0.24328
  2 Cu   -0.03875   -0.12012    0.26086
  3 Cu   -0.42589    0.51111    0.60165
  4 Cu   -0.01668   -0.02046    0.09598
  5 Cu    0.03797    0.03839    0.03519
  6 Cu    0.11581   -0.14300    0.18823
  7 Cu    0.01023    0.04490   -0.07964
  8 Cu   -0.02871   -0.03590    0.02672
  9 Cu    0.00893   -0.05659    0.24184
 10 Cu   -0.00548   -0.00864    0.04496
 11 Cu    0.00116    0.03029    0.10049
 12 Cu   -0.06544   -0.06378   -0.11002
 13 Cu   -0.02485    0.02657   -0.18046
 14 Cu   -0.01604   -0.02406   -0.10441
 15 Cu    0.06005    0.01407    0.01928
 16 Cu    0.10582   -0.05338   -0.05318
 17 Cu   -0.12655   -0.10603   -0.18909
 18 Cu   -0.07756    0.07322   -0.24274
 19 Cu   -0.08251    0.00426   -0.36885
 20 Cu    0.22058    0.06707    1.05871
 21 Cu    0.22864    0.74853   -0.36003
 22 Cu    0.22249    0.31127    0.85820
 23 Cu   -0.37776   -0.15129   -0.06129
 24 Cu    0.04924    0.19555   -0.85930
 25 Cu   -0.18395   -0.02204    0.26433
 26 Cu   -0.05925    0.01636   -0.01183
 27 Cu   -0.01213    0.10194    0.44981
 28 Cu    0.03586    0.07814    0.08067
 29 Cu   -0.09322    0.04829    0.10181
 30 Cu    0.00349    0.05198   -0.03697
 31 Cu   -0.04662   -0.01758    0.02731
 32 Cu    0.03972   -0.05377    0.08921
 33 Cu   -0.10184   -0.00489   -0.20139
 34 Cu    0.21726   -0.08602    0.56348
 35 Cu    0.17048    0.35359    0.09654
 36 Cu   -0.17685   -0.28980   -0.01853
 37 Cu    0.10656    0.45546    0.08802
 38 Cu   -0.04818   -0.07719   -0.09940
 39 Cu   -0.04839    0.10082   -0.15818
 40 Cu    0.02347    0.00727    0.00828
 41 Cu   -0.02763   -0.04903   -0.01608
 42 Cu    0.07943   -0.04878   -0.12302
 43 Cu   -0.01294   -0.04125   -0.18980
 44 Cu    0.01885   -0.05309   -0.41849
 45 Cu   -0.03767    0.04159    0.04320
 46 Cu    0.00197    0.09246    0.23556
 47 Cu   -0.12991    0.12504    0.71591
 48 Cu   -0.19237   -0.26092   -0.93558
 49 Cu    0.32035    0.21098    0.58530
 50 Cu    0.04638    0.03321    0.11467
 51 Cu    0.03698    0.04937   -0.05588
 52 Cu    0.01046    0.06879   -0.19848
 53 Cu   -0.13661   -0.14448    0.43805
 54 Cl    0.55334   -0.11294    0.23909
 55 Cl    0.16324   -0.00758   -0.40544
 56 Cl   -1.17529    0.74318   -0.16207
 57 Cl   -0.08873   -0.09402   -0.36326
 58 Cl   -0.03808    0.63808   -0.65844
 59 Cl   -0.56949   -0.61961    0.21399
 60 Cl   -0.26654   -0.21028   -0.49677
 61 Cl    0.14258    0.33422    0.53602
 62 Cl   -0.64030    0.39238   -0.26130
 63 Cl   -0.42649   -0.62207   -0.45086
 64 Cl    0.24906   -0.21146   -0.34034
 65 Cl    0.44791   -1.25590    0.67790
 66 Cl    0.19291   -0.33089   -1.14928
 67 Cl    1.44518   -0.15718   -0.01449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.892776   -0.073195   10.211977    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.263630    2.357538   10.203085    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.334594   -0.002251    9.861095    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.464676    2.324662   10.044487    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.853881    3.062899   12.143580    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.538767    0.764824   12.157159    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512423    2.966875   12.238221    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.244175    0.743498   12.198165    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.531094    1.499328   14.318624    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822597    3.776302   14.298731    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890601    1.511704   14.249187    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.192030    3.778772   14.288322    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.879712    0.003186   16.407927    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.190631    2.262138   16.388058    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279824   -0.011727   16.428959    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588388    2.255927   16.402142    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.929411    3.038500   18.512405    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.539566    0.718232   18.557975    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.476967    3.051148   18.451360    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.178001    0.714073   18.431982    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.404101    1.493235   20.442513    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.851190    3.808613   20.392018    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.834454    1.445512   20.531182    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.251788    3.868746   20.767035    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.565599    4.498743   10.275478    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.915028    4.629559   10.027636    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.186284    5.314472   12.171528    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.828881    5.317963   12.271614    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.136437    6.030806   14.312404    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508276    6.045853   14.296389    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.499008    4.542602   16.406411    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894505    4.548408   16.417570    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.185735    5.292651   18.628632    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.775903    5.299727   18.528173    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.075032    6.015699   20.585772    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.481701    6.026077   20.853770    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.535320    0.079237    9.867253    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.842836    2.200911    9.922280    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.114149    2.981539   12.189379    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.827206    0.744089   12.081902    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.115563    1.494294   14.303670    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431595    3.789410   14.297460    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.513083   -0.018000   16.414818    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.832307    2.273558   16.437086    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.184381    2.989091   18.527568    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.840707    0.739231   18.512446    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.118630    1.495121   20.715864    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.508647    3.775266   20.608731    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.158048    4.597334   10.236449    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.478971    5.333184   12.145809    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.739285    6.046659   14.258427    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126008    4.531614   16.459380    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.462890    5.297542   18.589199    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.685037    6.143158   20.813147    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.689326    2.746419   22.285839    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.254241    3.530545    7.799003    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.515881    3.956601   23.423800    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.052603    0.907165    6.456073    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.332082    5.720558    6.910730    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.199513    0.557893   23.354344    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.835767    5.031690   22.989199    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.221303    0.749056    7.542118    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.447851    4.891879    7.754087    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.883720    0.223198   23.224844    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.767788    2.487522   22.514723    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.982499    3.606366    8.281930    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.963957    1.473914    8.494981    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.800358    5.518386   23.527367    ( 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 17:00:07 -4595.244790  -1.44
iter:   2 17:01:03 -4605.261582  -1.86  -1.80
iter:   3 17:02:01 -4589.212238  -2.45  -1.54
iter:   4 17:03:03 -4589.080058  -3.00  -2.11
iter:   5 17:04:05 -4588.769744  -3.49  -2.16
iter:   6 17:05:12 -4589.515494  -2.92  -2.28
iter:   7 17:06:16 -4588.862187  -3.99  -2.11
iter:   8 17:07:15 -4588.522668  -4.29  -2.26
iter:   9 17:08:11 -4588.338920  -3.68  -2.43
iter:  10 17:09:22 -4588.303765c -4.28  -2.69
iter:  11 17:10:31 -4588.316491c -5.03  -2.83
iter:  12 17:11:29 -4588.297525c -4.52  -2.82
iter:  13 17:12:29 -4588.323938c -4.44  -2.95
iter:  14 17:13:37 -4588.300491c -4.86  -2.85
iter:  15 17:14:37 -4588.298736c -5.63  -3.23
iter:  16 17:15:41 -4588.297031c -5.30  -3.27
iter:  17 17:16:36 -4588.297470c -5.57  -3.47
iter:  18 17:17:27 -4588.296344c -6.40  -3.65
iter:  19 17:18:27 -4588.296418c -5.96  -3.76
iter:  20 17:19:39 -4588.295979c -6.61  -3.86
iter:  21 17:21:00 -4588.296011c -7.30  -3.93
iter:  22 17:21:55 -4588.296121c -6.61  -4.00c
iter:  23 17:22:43 -4588.296145c -7.35  -4.17c
iter:  24 17:23:42 -4588.296322c -6.91  -4.24c
iter:  25 17:24:58 -4588.296203c -7.75c -4.57c

Converged after 25 iterations.

Dipole moment: (-30.631758, -24.334552, 0.484828) |e|*Ang

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

Kinetic:       +537.951984
Potential:     -555.825982
External:        +0.000000
XC:            -4569.460403
Entropy (-ST):   -0.835109
Local:           -0.544248
--------------------------
Free energy:   -4588.713757
Extrapolated:  -4588.296203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49887    1.46814
  0   345      0.56084    1.19526
  0   346      0.63466    0.83035
  0   347      0.65775    0.72086

  1   344      0.32755    1.87738
  1   345      0.43481    1.67937
  1   346      0.45678    1.61575
  1   347      0.63344    0.83632


Fermi level: 0.60040

No gap

Forces in eV/Ang:
  0 Cu    0.04352    0.11445   -0.30575
  1 Cu   -0.09055   -0.21991   -0.28371
  2 Cu   -0.02221   -0.06669    0.21031
  3 Cu    0.36674   -0.01977    0.05607
  4 Cu    0.02148   -0.03209    0.09950
  5 Cu    0.06229    0.01024   -0.01390
  6 Cu    0.11114    0.12897    0.03447
  7 Cu   -0.02355    0.00599   -0.05226
  8 Cu   -0.02320   -0.04247    0.00014
  9 Cu    0.01920   -0.03433    0.16858
 10 Cu   -0.00132   -0.01254    0.01473
 11 Cu    0.00178    0.03224    0.03760
 12 Cu   -0.05203   -0.04034   -0.11752
 13 Cu   -0.01891    0.01147   -0.14831
 14 Cu   -0.03895   -0.01819   -0.03560
 15 Cu    0.05142   -0.00384   -0.01916
 16 Cu   -0.03737   -0.07432    0.10783
 17 Cu    0.08985    0.04677    0.15982
 18 Cu   -0.02055   -0.12134    0.01839
 19 Cu    0.04050    0.12094    0.22011
 20 Cu    0.14144    0.07340    0.57052
 21 Cu    0.02889    0.23087    0.20525
 22 Cu    0.10069    0.12406    0.37170
 23 Cu   -0.13726    0.07924   -0.23464
 24 Cu   -0.01818    0.14464   -0.51638
 25 Cu   -0.06223   -0.08901    0.04184
 26 Cu    0.11969   -0.05217   -0.08019
 27 Cu    0.02823   -0.09855   -0.04718
 28 Cu    0.02574    0.07160    0.08755
 29 Cu   -0.08448    0.03989    0.07524
 30 Cu   -0.02301    0.04285   -0.03983
 31 Cu   -0.02144   -0.02038    0.02177
 32 Cu   -0.00927   -0.01656    0.11799
 33 Cu    0.00245    0.16340   -0.21755
 34 Cu    0.18910    0.07348    0.33799
 35 Cu    0.08545    0.25094    0.01982
 36 Cu   -0.11122   -0.11839   -0.05106
 37 Cu   -0.12864    0.16379    0.02289
 38 Cu   -0.07234    0.11739    0.03967
 39 Cu   -0.01349    0.09028   -0.13172
 40 Cu    0.01989    0.01333   -0.02711
 41 Cu   -0.03047   -0.04337    0.00331
 42 Cu    0.06584   -0.01994   -0.08674
 43 Cu   -0.01431   -0.05362   -0.13654
 44 Cu    0.06648   -0.02821   -0.18865
 45 Cu   -0.14292    0.06588    0.17224
 46 Cu   -0.01458    0.13491    0.13581
 47 Cu   -0.18791    0.10481    0.47427
 48 Cu    0.00593    0.30105    0.10716
 49 Cu   -0.13972   -0.03572    0.05708
 50 Cu    0.07397    0.04759    0.11408
 51 Cu    0.03131    0.04156   -0.07110
 52 Cu   -0.01889   -0.00037    0.01185
 53 Cu   -0.08096   -0.07794    0.41032
 54 Cl    0.70404   -0.02862   -0.20155
 55 Cl   -0.13236    0.20990   -0.18114
 56 Cl   -1.15468    0.78508   -0.11629
 57 Cl   -0.13594   -0.05841   -0.29160
 58 Cl   -0.09451    0.47196   -0.57396
 59 Cl   -0.24812   -0.29582    0.24681
 60 Cl   -0.11213   -0.38786   -0.46638
 61 Cl    0.18021    0.21924    0.57958
 62 Cl   -0.37017    0.16016   -0.05039
 63 Cl   -0.54000   -0.30543   -0.56048
 64 Cl    0.02995   -0.67840   -0.20647
 65 Cl    0.54897   -1.12841    0.24820
 66 Cl   -0.02395   -0.24774    0.01094
 67 Cl    1.19757   -0.20614   -0.08829

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.904116   -0.079049   10.190216    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.275974    2.340051   10.199343    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.335684   -0.013298    9.883877    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.475621    2.353152   10.080687    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.851616    3.062213   12.159262    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.543321    0.769072   12.156586    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.532303    2.970435   12.258468    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.245191    0.744570   12.194260    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.528867    1.491826   14.323694    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825704    3.769752   14.331014    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889727    1.510171   14.250352    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.191049    3.783876   14.299122    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.869742   -0.003413   16.388325    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.186399    2.264534   16.361045    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275215   -0.015536   16.421516    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.597604    2.255243   16.400478    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.933791    3.029679   18.521046    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.540484    0.714938   18.568527    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.467376    3.042448   18.433841    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.176668    0.724512   18.427170    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.421660    1.507040   20.527676    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.862455    3.864678   20.364571    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.853014    1.471798   20.600876    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.223288    3.877272   20.748286    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.568492    4.517338   10.207032    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.900700    4.626705   10.045564    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.195038    5.312793   12.164360    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.833467    5.314476   12.300919    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.142196    6.040953   14.330899    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.493968    6.052568   14.310869    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.495638    4.550400   16.400343    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890347    4.546519   16.422883    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.184770    5.289193   18.652479    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.768578    5.320829   18.492327    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.099525    6.022076   20.624984    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.497020    6.065114   20.875901    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515633    0.063481    9.848777    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.834501    2.235726    9.919418    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.101878    2.987263   12.191849    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.825334    0.758336   12.054069    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.117607    1.495018   14.303201    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.426129    3.783725   14.299088    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.524742   -0.023736   16.401716    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.831408    2.266525   16.415212    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.197462    2.980273   18.485511    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.826112    0.747697   18.530024    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.117959    1.514152   20.741221    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.490284    3.786583   20.672240    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.153221    4.626035   10.236066    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.479374    5.342395   12.176133    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748622    6.053382   14.275527    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131305    4.538259   16.454013    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.463555    5.300997   18.588022    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.667391    6.136643   20.883692    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.815735    2.786558   22.243038    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.289093    3.544196    7.746103    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.491920    3.971502   23.454823    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.031822    0.882871    6.311738    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.286376    5.824137    6.745859    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.142983    0.485389   23.421973    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.806251    4.987960   22.904238    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.265605    0.755996    7.627979    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.356003    4.869242    7.748403    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.780440    0.117103   23.163790    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.819583    2.420789   22.462146    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.070537    3.447599    8.357273    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.953036    1.467041    8.485910    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.821462    5.571948   23.576936    ( 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 17:26:28 -4595.203631  -1.42
iter:   2 17:27:19 -4623.816244  -1.64  -1.72
iter:   3 17:28:12 -4595.541634  -1.85  -1.38
iter:   4 17:29:06 -4589.947639  -2.54  -1.84
iter:   5 17:30:16 -4589.892271  -3.80  -2.21
iter:   6 17:31:35 -4589.499935  -3.28  -2.23
iter:   7 17:32:53 -4589.808443  -3.28  -2.37
iter:   8 17:34:03 -4589.779008c -4.32  -2.20
iter:   9 17:35:08 -4589.405455  -3.76  -2.21
iter:  10 17:36:28 -4589.532467  -3.93  -2.50
iter:  11 17:37:34 -4589.392696c -4.14  -2.42
iter:  12 17:38:29 -4589.335899c -4.00  -2.57
iter:  13 17:39:28 -4589.318399c -5.00  -2.76
iter:  14 17:40:34 -4589.321920c -4.34  -2.84
iter:  15 17:41:38 -4589.309626c -5.04  -2.83
iter:  16 17:42:32 -4589.303545c -5.15  -3.04
iter:  17 17:43:33 -4589.310039c -4.95  -3.07
iter:  18 17:44:35 -4589.304061c -5.58  -3.11
iter:  19 17:45:29 -4589.302338c -5.86  -3.31
iter:  20 17:46:31 -4589.299623c -5.65  -3.46
iter:  21 17:47:34 -4589.300192c -6.66  -3.71
iter:  22 17:49:03 -4589.299969c -6.33  -3.75
iter:  23 17:50:16 -4589.300120c -6.31  -3.89
iter:  24 17:51:38 -4589.300085c -6.28  -3.76
iter:  25 17:52:48 -4589.300154c -7.40c -4.15c

Converged after 25 iterations.

Dipole moment: (-30.546743, -19.116388, 0.669755) |e|*Ang

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

Kinetic:       +533.921269
Potential:     -553.315834
External:        +0.000000
XC:            -4568.965175
Entropy (-ST):   -0.865738
Local:           -0.507544
--------------------------
Free energy:   -4589.733023
Extrapolated:  -4589.300154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.40866    1.47783
  0   345      0.49423    1.09203
  0   346      0.54953    0.81786
  0   347      0.59004    0.63145

  1   344      0.22978    1.88846
  1   345      0.32460    1.73543
  1   346      0.37778    1.58798
  1   347      0.54594    0.83528


Fermi level: 0.51269

No gap

Forces in eV/Ang:
  0 Cu   -0.06164    0.19660   -0.20140
  1 Cu   -0.15017   -0.07064   -0.27233
  2 Cu   -0.06169    0.00777    0.14886
  3 Cu    0.48241   -0.24158    0.02786
  4 Cu    0.10091   -0.02394    0.05342
  5 Cu    0.06619   -0.02692   -0.03720
  6 Cu   -0.03137    0.22375   -0.20131
  7 Cu   -0.03375   -0.00099   -0.03404
  8 Cu   -0.00845   -0.01778   -0.09689
  9 Cu    0.00250    0.03852    0.01463
 10 Cu    0.00012   -0.01687   -0.03676
 11 Cu    0.00086    0.03076   -0.06267
 12 Cu    0.02287    0.05875    0.01292
 13 Cu   -0.00660   -0.02799    0.01844
 14 Cu   -0.02981    0.02919    0.14752
 15 Cu    0.03077   -0.03773   -0.03365
 16 Cu   -0.12808   -0.03355    0.17532
 17 Cu    0.11783    0.12030    0.28304
 18 Cu    0.08503   -0.13580    0.17675
 19 Cu    0.09316    0.11822    0.37439
 20 Cu    0.10183    0.08233    0.27245
 21 Cu   -0.08364    0.14096   -0.01145
 22 Cu   -0.10160   -0.07883   -0.11459
 23 Cu    0.00007    0.13647   -0.19074
 24 Cu   -0.09655    0.01635   -0.28634
 25 Cu    0.05087   -0.09452   -0.09505
 26 Cu    0.13601   -0.06126   -0.08339
 27 Cu   -0.05788   -0.07614   -0.28554
 28 Cu   -0.01222    0.02067   -0.02109
 29 Cu   -0.00795    0.00206   -0.06812
 30 Cu   -0.04790   -0.01813    0.03662
 31 Cu    0.00503   -0.03689    0.05080
 32 Cu   -0.03864    0.07414    0.04453
 33 Cu    0.09420    0.11667   -0.04953
 34 Cu    0.08323    0.16490    0.11501
 35 Cu    0.01536    0.14502   -0.05801
 36 Cu    0.02190    0.00418   -0.06537
 37 Cu   -0.24089   -0.11816    0.10005
 38 Cu   -0.01581    0.13930    0.10848
 39 Cu   -0.00039   -0.00058   -0.03843
 40 Cu    0.01703    0.01161   -0.07535
 41 Cu   -0.00323    0.00166    0.00998
 42 Cu   -0.01169    0.03568    0.09140
 43 Cu   -0.01370   -0.04911    0.00941
 44 Cu   -0.02988    0.05440    0.10090
 45 Cu   -0.11172    0.03722    0.19786
 46 Cu    0.07521    0.01408   -0.06508
 47 Cu   -0.18113    0.08179    0.24254
 48 Cu    0.00831    0.24515    0.07807
 49 Cu   -0.12654   -0.06777   -0.03454
 50 Cu    0.04802    0.00883   -0.03057
 51 Cu    0.02339    0.00984   -0.04313
 52 Cu   -0.04232   -0.04577    0.17479
 53 Cu    0.00564   -0.02260    0.29031
 54 Cl    0.61489   -0.18585    0.03632
 55 Cl   -0.16486    0.26422    0.06014
 56 Cl   -0.81025    0.56589   -0.02016
 57 Cl   -0.05075   -0.05136   -0.18441
 58 Cl   -0.13932    0.13632   -0.28813
 59 Cl    0.01264    0.01359    0.40151
 60 Cl    0.12138   -0.53705   -0.49974
 61 Cl    0.07908    0.09459    0.70014
 62 Cl   -0.17430    0.04694    0.03910
 63 Cl   -0.58530    0.20060   -0.61588
 64 Cl    0.04901   -0.77327   -0.02198
 65 Cl    0.49515   -0.29735   -0.18289
 66 Cl   -0.01541   -0.27397    0.02745
 67 Cl    0.63469   -0.23834   -0.11997

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.915103   -0.084721   10.169132    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.287934    2.323109   10.195718    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.336740   -0.024001    9.905950    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.486224    2.380755   10.115761    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.849421    3.061548   12.174456    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.547732    0.773188   12.156030    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.551565    2.973885   12.278085    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.246175    0.745609   12.190477    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.526709    1.484557   14.328607    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828715    3.763406   14.362293    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888880    1.508685   14.251480    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.190098    3.788822   14.309587    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.860082   -0.009806   16.369333    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.182300    2.266856   16.334873    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270749   -0.019227   16.414306    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.606533    2.254580   16.398866    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.938035    3.021132   18.529419    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.541373    0.711748   18.578751    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.458083    3.034019   18.416867    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.175376    0.734627   18.422507    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.438674    1.520416   20.610189    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.873370    3.918998   20.337978    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.870996    1.497267   20.668402    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.195674    3.885532   20.730119    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.571296    4.535353   10.140716    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.886818    4.623939   10.062934    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203521    5.311165   12.157414    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.837911    5.311096   12.329312    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.147776    6.050783   14.348817    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.480105    6.059075   14.324898    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.492372    4.557956   16.394464    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.886318    4.544689   16.428031    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.183835    5.285842   18.675584    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.761480    5.341274   18.457596    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.123256    6.028254   20.662976    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511862    6.102936   20.897342    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.496559    0.048215    9.830876    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.826425    2.269458    9.916645    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.089989    2.992809   12.194243    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.823520    0.772139   12.027102    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.119587    1.495719   14.302747    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.420833    3.778217   14.300665    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.536039   -0.029293   16.389021    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.830538    2.259711   16.394018    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.210135    2.971729   18.444762    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.811971    0.755900   18.547055    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.117309    1.532591   20.765788    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.472491    3.797548   20.733773    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.148544    4.653844   10.235694    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.479763    5.351319   12.205513    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.757669    6.059896   14.292095    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.136437    4.544698   16.448813    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.464200    5.304344   18.586883    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.650294    6.130330   20.952041    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.938211    2.825449   22.201568    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.322860    3.557422    7.694849    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.468704    3.985940   23.484880    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.011687    0.859334    6.171894    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.242093    5.924493    6.586119    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.088213    0.415143   23.487497    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.777653    4.945591   22.821920    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.308528    0.762720    7.711168    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.267014    4.847309    7.742895    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.680374    0.014309   23.104636    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.869766    2.356132   22.411204    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.155836    3.293774    8.430272    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.942454    1.460381    8.477122    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.841908    5.623843   23.624963    ( 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 17:54:21 -4597.473414  -1.44
iter:   2 17:55:13 -4639.071746  -1.41  -1.68
iter:   3 17:56:08 -4598.634220  -1.67  -1.30
iter:   4 17:57:22 -4590.372593  -2.36  -1.79
iter:   5 17:58:19 -4590.392155  -3.63  -2.18
iter:   6 17:59:15 -4589.889295  -3.16  -2.18
iter:   7 18:00:07 -4590.290912  -3.54  -2.25
iter:   8 18:02:11 -4589.908680  -4.65  -2.14
iter:   9 18:03:10 -4589.758414  -3.66  -2.28
iter:  10 18:04:00 -4589.646190c -4.16  -2.41
iter:  11 18:04:54 -4589.756899c -4.33  -2.55
iter:  12 18:05:50 -4589.591986c -4.14  -2.43
iter:  13 18:06:44 -4589.547854c -4.24  -2.64
iter:  14 18:07:35 -4589.537795c -4.68  -2.86
iter:  15 18:08:44 -4589.527163c -4.65  -2.98
iter:  16 18:10:26 -4589.545685c -5.05  -3.06
iter:  17 18:11:41 -4589.536082c -4.81  -3.01
iter:  18 18:12:51 -4589.532504c -5.20  -3.12
iter:  19 18:13:49 -4589.530675c -5.77  -3.46
iter:  20 18:14:40 -4589.532013c -5.59  -3.50
iter:  21 18:15:44 -4589.530028c -6.02  -3.55
iter:  22 18:16:49 -4589.529631c -6.54  -3.77
iter:  23 18:17:49 -4589.529574c -6.39  -3.80
iter:  24 18:18:50 -4589.530235c -6.35  -3.99
iter:  25 18:20:03 -4589.529828c -6.93  -3.96
iter:  26 18:21:08 -4589.529558c -7.48c -4.34c

Converged after 26 iterations.

Dipole moment: (-28.024390, -10.295672, 0.824284) |e|*Ang

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

Kinetic:       +538.412280
Potential:     -557.285283
External:        +0.000000
XC:            -4569.689721
Entropy (-ST):   -0.900129
Local:           -0.516770
--------------------------
Free energy:   -4589.979622
Extrapolated:  -4589.529558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.34161    1.51004
  0   345      0.44357    1.05290
  0   346      0.48926    0.82630
  0   347      0.54936    0.55699

  1   344      0.20421    1.84821
  1   345      0.27931    1.70353
  1   346      0.34773    1.48704
  1   347      0.46943    0.92382


Fermi level: 0.45416

No gap

Forces in eV/Ang:
  0 Cu   -0.16705    0.29051   -0.10025
  1 Cu   -0.20100    0.05844   -0.26143
  2 Cu   -0.09977    0.07246    0.06806
  3 Cu    0.76045   -0.55648    0.31464
  4 Cu    0.17569   -0.01481    0.02715
  5 Cu    0.07229   -0.06386   -0.03748
  6 Cu   -0.17404    0.27507   -0.36786
  7 Cu   -0.04357   -0.00533   -0.01517
  8 Cu    0.00923    0.00634   -0.19026
  9 Cu   -0.01462    0.11080   -0.14495
 10 Cu   -0.00274   -0.02351   -0.08180
 11 Cu    0.00090    0.03681   -0.15404
 12 Cu    0.08906    0.15735    0.12834
 13 Cu    0.00937   -0.06513    0.17666
 14 Cu   -0.01645    0.07722    0.31295
 15 Cu    0.01790   -0.07250   -0.06527
 16 Cu   -0.20245    0.00202    0.21468
 17 Cu    0.12204    0.18438    0.35544
 18 Cu    0.17928   -0.11922    0.29009
 19 Cu    0.11779    0.09202    0.44901
 20 Cu    0.11858    0.04780    0.03488
 21 Cu   -0.20564    0.04387   -0.18964
 22 Cu   -0.48332   -0.40430   -0.78505
 23 Cu    0.08278    0.13500   -0.19485
 24 Cu   -0.17459   -0.09669   -0.16753
 25 Cu    0.15236   -0.07776   -0.21739
 26 Cu    0.14380   -0.06330   -0.07453
 27 Cu   -0.11426   -0.04102   -0.45928
 28 Cu   -0.04795   -0.03255   -0.12405
 29 Cu    0.06920   -0.03961   -0.20489
 30 Cu   -0.07314   -0.07866    0.10920
 31 Cu    0.03183   -0.05525    0.07718
 32 Cu   -0.05721    0.16423   -0.05434
 33 Cu    0.16290    0.06427    0.07090
 34 Cu   -0.00194    0.28151   -0.02304
 35 Cu   -0.02704    0.07722   -0.12587
 36 Cu    0.13064    0.09231   -0.03736
 37 Cu   -0.50677   -0.39924    0.32120
 38 Cu    0.04609    0.16579    0.17716
 39 Cu    0.00138   -0.09086    0.06109
 40 Cu    0.01292    0.01673   -0.11987
 41 Cu    0.01928    0.04375    0.02286
 42 Cu   -0.08117    0.09171    0.26213
 43 Cu   -0.01440   -0.05283    0.15865
 44 Cu   -0.13382    0.12844    0.34135
 45 Cu   -0.07344    0.01520    0.21419
 46 Cu    0.26223   -0.23023   -0.37059
 47 Cu   -0.15416    0.06413    0.09041
 48 Cu    0.00958    0.06335    0.02473
 49 Cu   -0.10467   -0.09490   -0.12297
 50 Cu    0.01401   -0.03686   -0.15422
 51 Cu    0.01597   -0.01866   -0.02063
 52 Cu   -0.07286   -0.08682    0.29807
 53 Cu    0.10725   -0.08481   -0.16377
 54 Cl    0.34412   -0.31655    0.43480
 55 Cl   -0.10289    0.25121    0.29900
 56 Cl   -0.49227    0.32297    0.06920
 57 Cl    0.07797   -0.06899   -0.15173
 58 Cl   -0.15508   -0.10608   -0.08762
 59 Cl    0.25068    0.34423    0.50524
 60 Cl    0.34539   -0.59229   -0.51219
 61 Cl   -0.03686    0.03960    0.75049
 62 Cl   -0.08511    0.02288    0.12659
 63 Cl   -0.48750    0.92983   -0.43034
 64 Cl    0.24053   -0.74400    0.47810
 65 Cl    0.26655    0.65652   -0.98501
 66 Cl    0.12256   -0.36773    0.01779
 67 Cl    0.02434   -0.35122   -0.15075

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.904446   -0.064159   10.143007    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.272927    2.312735   10.160893    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.323231   -0.022760    9.937964    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.560862    2.342477   10.161981    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.867830    3.056004   12.180333    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.559082    0.768516   12.152461    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.542775    2.999315   12.244484    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.239921    0.748486   12.180537    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.524936    1.483489   14.310244    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828072    3.770853   14.360149    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888731    1.505696   14.247897    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.190805    3.793932   14.299964    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.865824    0.000697   16.376720    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.182532    2.262270   16.342464    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267331   -0.012985   16.437241    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.610938    2.249170   16.394428    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.922049    3.017349   18.550293    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.551434    0.727287   18.605951    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.472608    3.021051   18.440658    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.186616    0.748906   18.459299    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.465147    1.528722   20.676567    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.862580    3.949482   20.332923    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.839721    1.480437   20.644719    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.183133    3.890385   20.697959    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.554626    4.537963   10.069501    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888859    4.608572   10.054073    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.218574    5.303276   12.144930    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.825852    5.306176   12.295511    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.144512    6.052892   14.338705    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.481769    6.058101   14.310787    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.486168    4.552987   16.402437    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.886729    4.537898   16.436004    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.180811    5.297617   18.671405    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.774419    5.349017   18.454315    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.137063    6.054311   20.684412    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.518131    6.128403   20.877830    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.497088    0.039599    9.836380    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.779760    2.253746    9.959574    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.090577    3.008737   12.205085    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.821702    0.770399   12.026885    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.122850    1.498672   14.290752    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.421341    3.778922   14.300725    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.532388   -0.022568   16.406310    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.827649    2.251996   16.397168    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.195870    2.982621   18.458343    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.799460    0.761753   18.573287    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.142170    1.519391   20.738825    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.447714    3.808865   20.771215    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143801    4.653868   10.202611    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.475605    5.346210   12.214053    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.762635    6.058467   14.285216    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.139752    4.545915   16.440951    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.456233    5.298354   18.604493    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.657314    6.110746   20.948293    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.972830    2.802489   22.254811    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.303631    3.571732    7.715159    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.460983    4.086386   23.471329    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.000030    0.858379    6.192056    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.251809    5.949665    6.576753    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.073145    0.401706   23.534233    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.796536    4.869951   22.753501    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.303832    0.802425    7.809399    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.228970    4.916694    7.737993    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.639533    0.052164   23.038012    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.889551    2.281915   22.442992    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.198702    3.259490    8.354194    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.984488    1.385940    8.430030    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.834764    5.573375   23.597094    ( 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 18:22:59 -4602.037994  -1.48
iter:   2 18:24:05 -4664.512528  -0.93  -1.59
iter:   3 18:25:00 -4610.838740  -1.29  -1.25
iter:   4 18:26:10 -4591.987478  -2.06  -1.64
iter:   5 18:27:13 -4591.191957  -2.97  -2.06
iter:   6 18:28:14 -4590.897752  -3.08  -2.15
iter:   7 18:29:06 -4591.102145c -3.51  -2.15
iter:   8 18:30:02 -4591.442932  -4.00  -2.05
iter:   9 18:30:55 -4591.229580c -3.93  -2.00
iter:  10 18:31:49 -4590.756468  -3.26  -2.09
iter:  11 18:32:43 -4590.498855  -4.18  -2.25
iter:  12 18:33:36 -4590.223137  -3.76  -2.35
iter:  13 18:34:32 -4590.207405c -4.06  -2.63
iter:  14 18:35:43 -4590.169046c -4.28  -2.65
iter:  15 18:37:03 -4590.165123c -4.90  -2.86
iter:  16 18:38:14 -4590.221929c -4.47  -2.92
iter:  17 18:39:07 -4590.206827c -4.72  -2.59
iter:  18 18:40:00 -4590.165030c -4.65  -2.71
iter:  19 18:41:06 -4590.165554c -5.35  -3.12
iter:  20 18:42:04 -4590.162816c -5.01  -3.24
iter:  21 18:43:13 -4590.163028c -5.81  -3.35
iter:  22 18:44:08 -4590.159412c -5.91  -3.49
iter:  23 18:45:15 -4590.159904c -6.79  -3.69
iter:  24 18:46:19 -4590.158900c -5.94  -3.75
iter:  25 18:47:15 -4590.159636c -6.49  -3.89
iter:  26 18:48:11 -4590.159336c -6.92  -4.09c
iter:  27 18:49:04 -4590.159626c -7.17  -4.03c
iter:  28 18:50:10 -4590.159813c -7.64c -4.20c

Converged after 28 iterations.

Dipole moment: (-35.058209, -13.501627, 0.850207) |e|*Ang

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

Kinetic:       +533.491319
Potential:     -553.479264
External:        +0.000000
XC:            -4569.148847
Entropy (-ST):   -0.906108
Local:           -0.569967
--------------------------
Free energy:   -4590.612867
Extrapolated:  -4590.159813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.31171    1.55934
  0   345      0.43075    1.03665
  0   346      0.47639    0.81077
  0   347      0.53575    0.54710

  1   344      0.20394    1.82451
  1   345      0.26280    1.70461
  1   346      0.32147    1.52489
  1   347      0.43215    1.02964


Fermi level: 0.43808

No gap

Forces in eV/Ang:
  0 Cu   -0.13656    0.01549    0.08167
  1 Cu   -0.22196    0.10723   -0.21706
  2 Cu   -0.07327    0.10791   -0.02007
  3 Cu    0.07105   -0.20336   -0.34178
  4 Cu    0.15786    0.05015    0.05422
  5 Cu    0.00167   -0.07503    0.05680
  6 Cu   -0.12323    0.14831   -0.27365
  7 Cu   -0.00923   -0.01360   -0.04057
  8 Cu    0.02193    0.05069   -0.12530
  9 Cu   -0.04973    0.07834   -0.15778
 10 Cu    0.01432   -0.00394   -0.03806
 11 Cu    0.02135   -0.00890   -0.07187
 12 Cu    0.05856    0.09252    0.10941
 13 Cu    0.03462   -0.02685    0.15607
 14 Cu    0.02357    0.04296    0.19045
 15 Cu   -0.04729   -0.02615    0.01403
 16 Cu   -0.12303    0.07891    0.12081
 17 Cu    0.03180    0.09279    0.09372
 18 Cu    0.05162   -0.05404    0.20782
 19 Cu    0.09668    0.04793    0.34462
 20 Cu    0.05765    0.08611    0.04947
 21 Cu   -0.14662   -0.31151    0.45347
 22 Cu   -0.05765   -0.04099   -0.33931
 23 Cu    0.03684   -0.17978    0.03099
 24 Cu   -0.10164   -0.09863   -0.14976
 25 Cu    0.07078   -0.05294   -0.21509
 26 Cu    0.05672   -0.02707   -0.08538
 27 Cu   -0.04245   -0.01065   -0.42300
 28 Cu   -0.04939   -0.03663   -0.09110
 29 Cu    0.07755   -0.02798   -0.07162
 30 Cu   -0.03403   -0.04742    0.08459
 31 Cu    0.01757   -0.01477    0.05145
 32 Cu   -0.02689    0.13184   -0.12100
 33 Cu    0.11461    0.11747    0.01316
 34 Cu   -0.08104    0.20328   -0.02447
 35 Cu   -0.06629   -0.13851    0.00825
 36 Cu    0.00518   -0.02192    0.13591
 37 Cu    0.25394    0.00267   -0.14170
 38 Cu    0.07260    0.09165    0.02543
 39 Cu    0.00821   -0.08041    0.19045
 40 Cu   -0.00931   -0.01074   -0.03389
 41 Cu    0.04217    0.04222    0.04336
 42 Cu   -0.07330    0.04413    0.16849
 43 Cu   -0.00189   -0.00703    0.11315
 44 Cu   -0.08063    0.07935    0.23068
 45 Cu   -0.02026   -0.01423    0.15991
 46 Cu   -0.02948    0.00588   -0.13375
 47 Cu   -0.11309   -0.01651    0.05004
 48 Cu    0.02643   -0.26338   -0.17764
 49 Cu   -0.09850   -0.10640   -0.25056
 50 Cu   -0.00319   -0.01128   -0.05337
 51 Cu    0.00297   -0.03320    0.00976
 52 Cu   -0.04854   -0.06954    0.25127
 53 Cu    0.16124   -0.08502   -0.35863
 54 Cl    0.52763    0.00226   -0.35339
 55 Cl   -0.03219    0.29352    0.36191
 56 Cl   -0.15998   -0.23358    0.09790
 57 Cl    0.12142   -0.07878   -0.22912
 58 Cl   -0.13907   -0.20337   -0.16604
 59 Cl    0.02687    0.20156    0.38001
 60 Cl    0.21585   -0.00893   -0.41041
 61 Cl    0.00966    0.11657    0.66021
 62 Cl   -0.06654   -0.10121    0.14346
 63 Cl   -0.33071    0.64951   -0.21851
 64 Cl    0.00730   -0.64857    0.05440
 65 Cl    0.24950    0.46705    0.16399
 66 Cl   -0.07795   -0.10125   -0.00541
 67 Cl   -0.08662    0.03179    0.00183

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.882386   -0.059748   10.146896    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.251078    2.327854   10.129753    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.306117   -0.008803    9.953880    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.607699    2.306575   10.178732    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899493    3.061903   12.197424    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.565847    0.757208   12.157995    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.525144    3.031785   12.195584    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.237409    0.748371   12.170255    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.527330    1.486806   14.282995    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821716    3.785675   14.349011    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889744    1.502604   14.238123    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.192873    3.798457   14.287782    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.874611    0.021184   16.391254    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.185231    2.255418   16.360848    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267563   -0.003404   16.481019    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.611541    2.240094   16.391914    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898504    3.024729   18.582862    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.556638    0.745889   18.639100    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.485455    3.006801   18.470873    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.203801    0.763767   18.513535    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.492291    1.552214   20.745288    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.838648    3.959509   20.337743    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.808458    1.466019   20.590194    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.169863    3.873811   20.684247    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.531984    4.527983    9.990878    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.896402    4.597478   10.027161    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.235343    5.297261   12.125415    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812318    5.307180   12.240095    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.137840    6.050961   14.327202    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.489340    6.055343   14.294420    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.474873    4.545049   16.419206    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888285    4.530733   16.452525    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.173582    5.325136   18.663833    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.794296    5.375791   18.442427    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.139720    6.102602   20.702261    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.517453    6.139592   20.885547    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.494013    0.031501    9.841757    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.778621    2.251495    9.965351    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.097076    3.028830   12.217879    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.821295    0.761152   12.039202    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123774    1.498636   14.278483    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.425530    3.785065   14.308964    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.523168   -0.013914   16.441652    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825998    2.243581   16.410694    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.180198    2.997054   18.484204    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.787464    0.764970   18.616106    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.160508    1.510939   20.707617    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.414770    3.816675   20.822513    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.139504    4.620194   10.152266    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.471500    5.339027   12.205672    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.767260    6.056970   14.275540    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.144671    4.543941   16.439017    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.445733    5.286646   18.654715    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.676655    6.087061   20.925479    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.129305    2.821208   22.229666    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.331627    3.617774    7.746595    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.401076    4.072544   23.516463    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.009178    0.830238    6.053418    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.198376    5.996325    6.438955    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.046189    0.390277   23.668010    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.826599    4.807479   22.605775    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.331423    0.822938    8.006422    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.141354    4.903471    7.759223    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.507954    0.118490   22.951211    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.960856    2.131117   22.454869    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.294648    3.263377    8.354661    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.985868    1.343793    8.393746    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.830903    5.592438   23.630473    ( 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 18:51:37 -4627.436236  -1.16
iter:   2 18:52:30 -4829.780880  +0.32  -1.36
iter:   3 18:53:42 -4706.316824  +0.18  -0.98
iter:   4 18:54:40 -4597.072082  -1.21  -1.25
iter:   5 18:55:38 -4594.123392  -2.64  -1.90
iter:   6 18:56:33 -4592.338363  -2.61  -1.99
iter:   7 18:57:36 -4592.142387  -3.30  -2.08
iter:   8 18:58:34 -4592.839496  -3.05  -2.11
iter:   9 18:59:35 -4591.552736  -3.44  -1.99
iter:  10 19:00:34 -4591.353849  -3.79  -2.21
iter:  11 19:01:27 -4591.166361  -3.86  -2.22
iter:  12 19:02:32 -4590.926970  -2.95  -2.31
iter:  13 19:03:56 -4590.874436c -4.48  -2.46
iter:  14 19:05:05 -4590.818304c -3.75  -2.55
iter:  15 19:06:14 -4590.816261c -4.87  -2.83
iter:  16 19:07:16 -4590.805434c -4.89  -2.84
iter:  17 19:08:13 -4590.802417c -4.65  -2.94
iter:  18 19:09:06 -4590.806173c -5.45  -3.02
iter:  19 19:10:19 -4590.801219c -5.58  -3.10
iter:  20 19:11:56 -4590.799771c -4.79  -3.15
iter:  21 19:13:08 -4590.804686c -5.47  -3.36
iter:  22 19:14:08 -4590.801574c -6.16  -3.28
iter:  23 19:15:02 -4590.801077c -6.32  -3.41
iter:  24 19:15:55 -4590.800879c -5.65  -3.52
iter:  25 19:16:50 -4590.800813c -6.74  -3.91
iter:  26 19:17:47 -4590.801005c -6.73  -4.03c
iter:  27 19:18:47 -4590.800668c -6.69  -4.01c
iter:  28 19:19:48 -4590.801039c -7.46c -4.24c

Converged after 28 iterations.

Dipole moment: (-40.119968, -18.734723, 0.855154) |e|*Ang

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

Kinetic:       +536.657028
Potential:     -556.412669
External:        +0.000000
XC:            -4570.039376
Entropy (-ST):   -0.934850
Local:           -0.538597
--------------------------
Free energy:   -4591.268464
Extrapolated:  -4590.801039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.23358    1.52878
  0   345      0.35122    1.00027
  0   346      0.39237    0.79736
  0   347      0.46339    0.49159

  1   344      0.16471    1.73190
  1   345      0.18064    1.69272
  1   346      0.21194    1.60224
  1   347      0.31201    1.19381


Fermi level: 0.35127

No gap

Forces in eV/Ang:
  0 Cu   -0.02037   -0.06452   -0.01823
  1 Cu   -0.16667   -0.02821   -0.25373
  2 Cu   -0.04077    0.05810   -0.07493
  3 Cu   -0.11465   -0.07963   -0.33253
  4 Cu    0.00573    0.03467   -0.05745
  5 Cu   -0.05679    0.01599    0.08122
  6 Cu    0.03630   -0.01906   -0.13313
  7 Cu    0.01854    0.01532   -0.07621
  8 Cu    0.00609    0.07591    0.00531
  9 Cu   -0.05774    0.01142   -0.11705
 10 Cu    0.03549    0.02052    0.06152
 11 Cu    0.05792   -0.03902    0.06814
 12 Cu    0.01836   -0.00387    0.02949
 13 Cu    0.03916    0.02504    0.08661
 14 Cu    0.03250   -0.00357   -0.02591
 15 Cu   -0.09043    0.05261    0.09815
 16 Cu   -0.00985    0.14387   -0.04290
 17 Cu   -0.07121   -0.04501   -0.29079
 18 Cu   -0.07978    0.05014    0.09501
 19 Cu    0.05733    0.03579    0.14633
 20 Cu    0.11500    0.00784    0.00654
 21 Cu   -0.10271   -0.05212    0.35163
 22 Cu    0.36930    0.30901    0.32347
 23 Cu   -0.21585   -0.50200   -0.27427
 24 Cu   -0.02522    0.00736   -0.14171
 25 Cu   -0.01851   -0.04292   -0.04134
 26 Cu   -0.04990    0.02008   -0.11193
 27 Cu    0.06986   -0.05453   -0.27928
 28 Cu   -0.02096   -0.01128   -0.04702
 29 Cu    0.05845   -0.01617    0.08502
 30 Cu    0.03960    0.00802    0.03246
 31 Cu   -0.01388    0.03873    0.02014
 32 Cu    0.03965   -0.02999   -0.07620
 33 Cu    0.03598   -0.00540    0.14277
 34 Cu   -0.11822    0.00675    0.07042
 35 Cu    0.01500   -0.09600   -0.11597
 36 Cu   -0.42591   -0.34973    0.88248
 37 Cu    0.33750    0.13634   -0.12425
 38 Cu    0.06479   -0.01799   -0.10600
 39 Cu    0.00678    0.03203    0.21138
 40 Cu   -0.01573   -0.00693    0.07904
 41 Cu    0.04204    0.01631    0.02860
 42 Cu   -0.02783   -0.02751    0.02361
 43 Cu    0.00257    0.04602    0.01440
 44 Cu   -0.04109    0.04549    0.05327
 45 Cu    0.00824   -0.02088    0.05225
 46 Cu   -0.08840   -0.07461   -0.12534
 47 Cu   -0.03790   -0.04018    0.11500
 48 Cu   -0.00881   -0.03188    0.10170
 49 Cu   -0.10411   -0.11182   -0.31638
 50 Cu   -0.02259    0.01044    0.08092
 51 Cu   -0.01875   -0.03162    0.02637
 52 Cu   -0.02696   -0.03184    0.08835
 53 Cu    0.14433   -0.08944   -0.37889
 54 Cl    0.24617    0.04907   -0.18897
 55 Cl    0.16210    0.28602    0.40394
 56 Cl    0.55045   -0.18971    0.21747
 57 Cl    0.15045   -0.09812   -0.17093
 58 Cl   -0.06787   -0.16075   -0.13940
 59 Cl    0.01496    0.09938    0.46588
 60 Cl    0.06965    0.51919    0.10306
 61 Cl    0.35069    0.37147   -0.04229
 62 Cl   -0.10313   -0.10351   -0.10069
 63 Cl    0.05444    0.14649   -0.14142
 64 Cl   -0.31029   -0.48182   -0.29890
 65 Cl   -0.00891    0.32748    0.02398
 66 Cl   -0.03595   -0.17332   -0.00703
 67 Cl   -0.62463    0.13191    0.19241

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.859512   -0.057732   10.136816    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.208689    2.329863   10.060238    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.281962    0.009745    9.970071    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.655958    2.253871   10.167110    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.930627    3.067409   12.203085    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.568362    0.749219   12.170922    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512805    3.061726   12.127837    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.234909    0.752081   12.147559    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.528790    1.499115   14.256113    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.809281    3.800983   14.323721    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895065    1.501851   14.238381    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202276    3.798513   14.283797    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.886292    0.039686   16.409941    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.192608    2.251842   16.389812    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270740    0.005892   16.517983    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.601662    2.238466   16.401328    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.874109    3.047272   18.608199    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.554369    0.759532   18.633520    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.491199    2.999049   18.515335    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.227926    0.784212   18.584625    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.537547    1.572000   20.823844    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.804323    3.973470   20.387541    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.820668    1.488738   20.582645    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.126699    3.796835   20.625601    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.505700    4.523378    9.885083    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.899484    4.576934    9.999649    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.245840    5.292426   12.091977    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805820    5.299482   12.150225    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128619    6.048710   14.306787    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.503734    6.050603   14.287018    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.469934    4.537853   16.438879    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887736    4.527692   16.469600    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.172884    5.345401   18.644445    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818681    5.394353   18.453890    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.132303    6.146957   20.735478    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.521065    6.145024   20.863871    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.437411   -0.024264    9.965123    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.802438    2.260447    9.973960    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.111066    3.046317   12.216010    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.820880    0.757652   12.076830    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123949    1.499139   14.274967    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434552    3.791902   14.317988    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510880   -0.008167   16.477126    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823777    2.240629   16.423788    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.155850    3.018564   18.516390    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.775774    0.766631   18.662916    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.173408    1.488044   20.656532    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.376652    3.822109   20.890265    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.132248    4.587408   10.108060    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.455848    5.317675   12.164195    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.769182    6.056078   14.275537    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.146889    4.538736   16.437222    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431233    5.271922   18.706704    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.713386    6.048723   20.854143    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.269524    2.826552   22.221825    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.358173    3.687462    7.832401    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.381097    4.101277   23.560362    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.030814    0.803299    5.966844    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.167427    6.018437    6.339505    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.022128    0.388872   23.833567    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.864705    4.801066   22.491577    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.390329    0.906732    8.178203    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.053934    4.927917    7.756770    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.418818    0.204886   22.844722    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.975937    1.939826   22.444988    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.370152    3.286600    8.317778    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.005187    1.255488    8.336686    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.795863    5.580661   23.656009    ( 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 19:21:27 -4632.146666  -1.01
iter:   2 19:22:27 -4806.806530  +0.31  -1.34
iter:   3 19:23:29 -4719.904391  +0.17  -1.01
iter:   4 19:24:26 -4596.757615  -1.24  -1.21
iter:   5 19:25:20 -4593.118161  -2.25  -1.97
iter:   6 19:26:14 -4592.904065  -3.59  -2.02
iter:   7 19:27:09 -4592.177257  -3.13  -2.06
iter:   8 19:28:12 -4592.379631  -3.10  -2.14
iter:   9 19:29:12 -4594.091935  -2.88  -2.13
iter:  10 19:30:17 -4591.976005  -3.34  -1.92
iter:  11 19:31:11 -4591.898008  -4.58  -2.11
iter:  12 19:32:21 -4591.491619  -3.95  -2.14
iter:  13 19:33:31 -4591.402942  -4.01  -2.35
iter:  14 19:34:44 -4591.348548c -4.13  -2.43
iter:  15 19:35:43 -4591.357256c -3.88  -2.56
iter:  16 19:36:40 -4591.305749c -4.14  -2.58
iter:  17 19:37:34 -4591.272624c -4.65  -2.74
iter:  18 19:38:32 -4591.254711c -4.67  -2.88
iter:  19 19:39:26 -4591.276701c -4.62  -2.94
iter:  20 19:40:46 -4591.253757c -5.19  -2.93
iter:  21 19:41:41 -4591.255687c -5.83  -3.26
iter:  22 19:42:35 -4591.256604c -6.23  -3.30
iter:  23 19:43:46 -4591.258053c -5.07  -3.32
iter:  24 19:45:06 -4591.256546c -6.42  -3.43
iter:  25 19:46:19 -4591.255939c -6.27  -3.56
iter:  26 19:47:16 -4591.255904c -5.87  -3.71
iter:  27 19:48:23 -4591.255890c -5.93  -3.78
iter:  28 19:49:14 -4591.255695c -6.95  -3.90
iter:  29 19:50:21 -4591.256142c -7.19  -4.17c
iter:  30 19:51:22 -4591.255695c -7.84c -4.31c

Converged after 30 iterations.

Dipole moment: (-39.707945, -21.289262, 0.797076) |e|*Ang

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

Kinetic:       +543.006353
Potential:     -561.862616
External:        +0.000000
XC:            -4571.394440
Entropy (-ST):   -0.929365
Local:           -0.540309
--------------------------
Free energy:   -4591.720377
Extrapolated:  -4591.255695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.20016    1.46997
  0   345      0.31669    0.92751
  0   346      0.35987    0.71921
  0   347      0.41533    0.48771

  1   344      0.09283    1.78050
  1   345      0.12404    1.71170
  1   346      0.15653    1.62194
  1   347      0.26534    1.18205


Fermi level: 0.30216

No gap

Forces in eV/Ang:
  0 Cu   -0.03534   -0.15955   -0.04287
  1 Cu    0.11351   -0.09543   -0.18009
  2 Cu   -0.07699   -0.02373   -0.12769
  3 Cu   -0.36618    0.15079   -0.35064
  4 Cu   -0.13593   -0.01886   -0.15832
  5 Cu   -0.06701    0.06818    0.04726
  6 Cu    0.12687   -0.16981   -0.00462
  7 Cu   -0.03634    0.07993    0.03426
  8 Cu   -0.03105    0.06002    0.13233
  9 Cu    0.00113   -0.04789   -0.05763
 10 Cu    0.03740    0.05013    0.12605
 11 Cu    0.05359   -0.02687    0.12640
 12 Cu   -0.00413   -0.09392   -0.02562
 13 Cu    0.01168    0.06351    0.02128
 14 Cu   -0.00955   -0.03676   -0.24283
 15 Cu   -0.06118    0.11088    0.10919
 16 Cu   -0.04086    0.03427   -0.28499
 17 Cu    0.05062   -0.05951   -0.34783
 18 Cu   -0.08568    0.11917   -0.06957
 19 Cu   -0.04656   -0.00607   -0.10073
 20 Cu    0.30619   -0.07837   -0.23936
 21 Cu   -0.08545    0.09728    0.12834
 22 Cu    0.11129    0.22409    0.23452
 23 Cu   -0.13295   -0.26038   -0.01081
 24 Cu    0.06623    0.28162    0.43664
 25 Cu   -0.09767   -0.00314    0.00100
 26 Cu   -0.11794    0.07663   -0.05209
 27 Cu    0.07364   -0.06105    0.05248
 28 Cu    0.03161    0.00543   -0.01861
 29 Cu    0.01511   -0.01031    0.11324
 30 Cu    0.11212    0.05084   -0.00157
 31 Cu   -0.02947    0.07329   -0.02903
 32 Cu    0.08452   -0.16517   -0.02078
 33 Cu   -0.03343   -0.08805    0.21278
 34 Cu   -0.05043   -0.16034    0.16068
 35 Cu    0.12289    0.10998   -0.38291
 36 Cu   -0.08959   -0.01674    0.36471
 37 Cu    0.28657    0.28662    0.19059
 38 Cu    0.04636   -0.14977   -0.16086
 39 Cu    0.03271    0.10597    0.16648
 40 Cu    0.00233    0.02235    0.15902
 41 Cu    0.02026   -0.00569   -0.02667
 42 Cu    0.01724   -0.06730   -0.07328
 43 Cu   -0.01879    0.07662   -0.04153
 44 Cu   -0.03733    0.02420   -0.04907
 45 Cu    0.02660   -0.02710   -0.17607
 46 Cu   -0.08659   -0.02023    0.00462
 47 Cu    0.00509   -0.03298    0.13267
 48 Cu   -0.07118   -0.04871    0.16776
 49 Cu   -0.00285   -0.06245   -0.06849
 50 Cu   -0.05066   -0.00972    0.10275
 51 Cu   -0.05597    0.00251    0.02785
 52 Cu   -0.02495    0.03319   -0.06982
 53 Cu    0.04979   -0.02535   -0.08303
 54 Cl    0.10688    0.08864   -0.06425
 55 Cl    0.20193    0.14231   -0.16045
 56 Cl    1.05362   -0.21382    0.27183
 57 Cl    0.15121   -0.11545   -0.12690
 58 Cl    0.02950   -0.10135   -0.08303
 59 Cl   -0.01237   -0.07090    0.50989
 60 Cl   -0.21945    0.14930    0.21912
 61 Cl    0.15518   -0.23781   -0.08250
 62 Cl   -0.19280   -0.02961   -0.28883
 63 Cl    0.35675   -0.60671   -0.17752
 64 Cl   -0.54910    0.27987   -0.01796
 65 Cl   -0.00352    0.13403    0.05613
 66 Cl   -0.05437   -0.07953   -0.05366
 67 Cl   -0.84990    0.45867    0.40053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.848204   -0.071357   10.136962    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.211385    2.328554   10.032376    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269649    0.013996    9.952231    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.635850    2.249802   10.132177    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.925226    3.068702   12.190083    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.561577    0.753458   12.178668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519260    3.053786   12.111418    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.231679    0.759531   12.148660    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.527107    1.507706   14.261533    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.806352    3.801522   14.310378    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.899695    1.506462   14.248111    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.209189    3.796275   14.293080    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889342    0.037735   16.412865    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195198    2.256128   16.401022    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270842    0.005326   16.508268    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.593816    2.247309   16.412517    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.862519    3.056636   18.588310    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.558824    0.758047   18.603901    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.485675    3.009000   18.518795    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.228815    0.786923   18.592424    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.575180    1.569788   20.806282    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.785209    3.986546   20.397093    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.824972    1.505613   20.583848    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.108565    3.758190   20.615252    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.505124    4.546182    9.915241    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.895277    4.575380    9.989327    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.237396    5.299269   12.080641    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.810805    5.293372   12.134040    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129281    6.047290   14.300624    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.509573    6.047741   14.293606    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.478225    4.540195   16.444869    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.885524    4.533957   16.472112    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.179419    5.337086   18.639940    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.822061    5.391440   18.477614    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.123269    6.143520   20.758981    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.531841    6.155764   20.828474    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.419678   -0.032624   10.020577    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.830798    2.282370    9.990860    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.119763    3.036594   12.204063    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.824326    0.764712   12.101352    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123711    1.500970   14.288815    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438722    3.794276   14.318913    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508608   -0.012406   16.482688    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821844    2.247143   16.426766    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.147132    3.026495   18.523588    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.776465    0.763293   18.657458    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.170718    1.475934   20.642794    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.368861    3.821618   20.921564    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.123770    4.576855   10.120254    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.452771    5.307495   12.146591    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.764196    6.054287   14.282381    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.142137    4.537143   16.441447    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425501    5.270867   18.718138    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.726350    6.040056   20.834573    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.334582    2.832086   22.208930    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.395185    3.724671    7.832269    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.395702    4.063595   23.606817    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.059623    0.779199    5.894296    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.145541    6.015417    6.283963    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.024441    0.397641   23.935556    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.856907    4.813569   22.476741    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.425361    0.886203    8.219429    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.010299    4.900939    7.736372    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.408641    0.185877   22.800313    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.940932    1.908877   22.445728    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.394367    3.327275    8.310294    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.986346    1.243731    8.335838    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.771550    5.627140   23.709560    ( 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 19:52:46 -4592.143951  -1.97
iter:   2 19:53:47 -4593.141380  -2.96  -2.29
iter:   3 19:55:00 -4591.864939  -3.65  -1.95
iter:   4 19:56:00 -4592.125024  -3.54  -2.53
iter:   5 19:57:11 -4591.872948c -3.56  -2.25
iter:   6 19:58:11 -4591.705736  -3.65  -2.42
iter:   7 19:58:57 -4591.680975c -4.86  -2.67
iter:   8 20:00:02 -4591.653004c -4.43  -2.79
iter:   9 20:01:08 -4591.634331c -5.01  -2.85
iter:  10 20:02:02 -4591.632763c -5.23  -3.02
iter:  11 20:02:57 -4591.638377c -4.58  -3.07
iter:  12 20:03:53 -4591.627147c -5.68  -3.07
iter:  13 20:04:49 -4591.625031c -5.58  -3.24
iter:  14 20:05:43 -4591.631588c -5.78  -3.41
iter:  15 20:06:39 -4591.623814c -5.58  -3.27
iter:  16 20:07:35 -4591.625193c -6.05  -3.58
iter:  17 20:08:27 -4591.624669c -6.80  -3.52
iter:  18 20:09:21 -4591.624691c -6.90  -3.61
iter:  19 20:10:17 -4591.626806c -5.98  -3.61
iter:  20 20:11:02 -4591.625615c -7.01  -3.63
iter:  21 20:11:49 -4591.625054c -7.01  -3.87
iter:  22 20:12:39 -4591.624937c -7.76c -4.22c

Converged after 22 iterations.

Dipole moment: (-35.904006, -20.220334, 0.757860) |e|*Ang

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

Kinetic:       +538.036701
Potential:     -557.996634
External:        +0.000000
XC:            -4570.628534
Entropy (-ST):   -0.922891
Local:           -0.575025
--------------------------
Free energy:   -4592.086382
Extrapolated:  -4591.624937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.17021    1.46374
  0   345      0.29419    0.88271
  0   346      0.34051    0.66410
  0   347      0.38878    0.46952

  1   344      0.04986    1.80187
  1   345      0.09067    1.71618
  1   346      0.12749    1.61422
  1   347      0.23275    1.18712


Fermi level: 0.27062

No gap

Forces in eV/Ang:
  0 Cu   -0.01809   -0.00918   -0.04405
  1 Cu    0.13572   -0.05680   -0.15495
  2 Cu   -0.10891   -0.02356   -0.08256
  3 Cu   -0.20820    0.10717   -0.18555
  4 Cu   -0.08278   -0.04984   -0.14816
  5 Cu   -0.01287    0.05655   -0.03053
  6 Cu    0.04239   -0.11792    0.06922
  7 Cu   -0.07838    0.07936    0.07239
  8 Cu   -0.03309    0.02127    0.13750
  9 Cu    0.04566   -0.04989   -0.03101
 10 Cu    0.00662    0.04862    0.09530
 11 Cu    0.01464   -0.00550    0.03774
 12 Cu    0.00013   -0.08344   -0.01573
 13 Cu   -0.01220    0.04408   -0.00331
 14 Cu   -0.02314   -0.03727   -0.22466
 15 Cu   -0.02276    0.07923    0.04591
 16 Cu   -0.03904   -0.03144   -0.20019
 17 Cu    0.05564    0.00555   -0.19290
 18 Cu   -0.05293    0.05496   -0.08098
 19 Cu   -0.05075   -0.01694   -0.09991
 20 Cu    0.03406   -0.02412   -0.02823
 21 Cu   -0.07908   -0.03028    0.21771
 22 Cu   -0.01398    0.11004   -0.00688
 23 Cu   -0.02713   -0.06449    0.14087
 24 Cu   -0.01325    0.08080    0.20530
 25 Cu   -0.07090   -0.01517   -0.05737
 26 Cu   -0.08411    0.04631    0.02890
 27 Cu    0.01582   -0.02974    0.21978
 28 Cu    0.03362    0.00996   -0.00869
 29 Cu   -0.00954    0.00412    0.04108
 30 Cu    0.09334    0.05557   -0.00945
 31 Cu   -0.01182    0.06491   -0.05391
 32 Cu    0.04344   -0.13605   -0.01836
 33 Cu   -0.01541   -0.00192    0.05032
 34 Cu    0.03219   -0.08818    0.18118
 35 Cu    0.02784   -0.03997   -0.28604
 36 Cu    0.05804    0.11747    0.11452
 37 Cu    0.10331    0.20432    0.09827
 38 Cu    0.04031   -0.12249   -0.05816
 39 Cu    0.02131    0.05871    0.10255
 40 Cu    0.01950    0.02996    0.11994
 41 Cu   -0.00154   -0.02063   -0.05006
 42 Cu    0.01259   -0.03288   -0.08457
 43 Cu   -0.02804    0.04942   -0.03590
 44 Cu   -0.04015   -0.00176   -0.02025
 45 Cu    0.04787   -0.03049   -0.24645
 46 Cu    0.00583   -0.04114   -0.10025
 47 Cu    0.01118   -0.00562    0.15303
 48 Cu   -0.04642    0.00226    0.12785
 49 Cu    0.02960   -0.01798    0.10590
 50 Cu   -0.03036   -0.00902    0.05499
 51 Cu   -0.05098    0.02605    0.00820
 52 Cu   -0.02011    0.04239   -0.06968
 53 Cu    0.05890   -0.14321   -0.18121
 54 Cl   -0.11077    0.07345    0.02648
 55 Cl    0.13764    0.20050    0.05237
 56 Cl    0.85324    0.11788    0.20147
 57 Cl    0.17470   -0.12663   -0.07290
 58 Cl    0.02288   -0.05075   -0.04790
 59 Cl    0.13393   -0.25181    0.48623
 60 Cl   -0.07303    0.13242   -0.05166
 61 Cl    0.10446   -0.15581    0.09420
 62 Cl   -0.01880   -0.11392   -0.33168
 63 Cl    0.29426   -0.41985   -0.11412
 64 Cl   -0.22039    0.34433   -0.14162
 65 Cl   -0.19991    0.00253   -0.03263
 66 Cl    0.01596   -0.09265   -0.10652
 67 Cl   -0.77841    0.25528    0.38064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.826653   -0.097324   10.137238    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.216524    2.326058    9.979275    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.246182    0.022097    9.918229    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.597528    2.242048   10.065599    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.914934    3.071167   12.165301    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.548646    0.761537   12.193432    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.531563    3.038654   12.080123    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.225522    0.773729   12.150759    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.523900    1.524079   14.271865    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.800770    3.802549   14.284948    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.908521    1.515251   14.266656    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.222366    3.792010   14.310772    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895155    0.034017   16.418439    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200134    2.264296   16.422387    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271036    0.004248   16.489752    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578863    2.264163   16.433840    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.840431    3.074484   18.550402    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.567315    0.755216   18.547451    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.475148    3.027966   18.525390    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.230509    0.792090   18.607288    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.646904    1.565572   20.772809    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.748779    4.011467   20.415297    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.833175    1.537774   20.586143    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.074002    3.684537   20.595529    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.504028    4.589642    9.972718    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.887259    4.572419    9.969654    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.221302    5.312312   12.059036    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.820305    5.281729   12.103194    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130545    6.044582   14.288878    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520700    6.042286   14.306162    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.494027    4.544657   16.456287    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.881308    4.545896   16.476900    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.191873    5.321239   18.631356    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.828502    5.385888   18.522830    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.106049    6.136969   20.803775    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.552378    6.176233   20.761012    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.385879   -0.048557   10.126265    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.884847    2.324154   10.023070    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.136338    3.018064   12.181292    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.830893    0.778167   12.148087    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123257    1.504460   14.315210    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.446671    3.798800   14.320676    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504278   -0.020485   16.493288    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818159    2.259557   16.432442    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.130518    3.041610   18.537307    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.777784    0.756932   18.647055    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.165592    1.452854   20.616611    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.354013    3.820681   20.981216    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.107611    4.556743   10.143496    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.446908    5.288093   12.113040    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754693    6.050875   14.295427    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.133080    4.534106   16.449500    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.414576    5.268858   18.739929    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.751058    6.023538   20.797274    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.458578    2.842633   22.184352    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.465726    3.795589    7.832017    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.423537    3.991777   23.695353    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.114530    0.733268    5.756026    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.103826    6.009662    6.178106    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.028851    0.414354   24.129937    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.842045    4.837397   22.448464    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.492129    0.847077    8.298002    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.927135    4.849523    7.697495    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.389244    0.149647   22.715676    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.874216    1.849892   22.447139    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.440519    3.404799    8.296028    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.950436    1.221323    8.334223    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.725211    5.715723   23.811622    ( 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 20:14:02 -4593.666347  -1.42
iter:   2 20:15:04 -4599.137992  -2.32  -2.01
iter:   3 20:16:09 -4592.838543  -3.08  -1.63
iter:   4 20:17:02 -4593.520333  -2.85  -2.24
iter:   5 20:18:10 -4592.782372  -3.02  -2.02
iter:   6 20:19:18 -4592.009556  -3.39  -2.14
iter:   7 20:20:40 -4591.970712  -3.77  -2.50
iter:   8 20:21:35 -4591.967435c -4.47  -2.54
iter:   9 20:22:31 -4591.891230c -4.12  -2.55
iter:  10 20:23:22 -4591.845881c -4.26  -2.64
iter:  11 20:24:30 -4591.863255c -4.07  -2.82
iter:  12 20:25:28 -4591.853996c -5.28  -2.76
iter:  13 20:26:24 -4591.815748c -4.54  -2.81
iter:  14 20:27:16 -4591.825322c -5.25  -3.01
iter:  15 20:28:39 -4591.816545c -5.63  -2.93
iter:  16 20:29:55 -4591.814564c -5.48  -3.23
iter:  17 20:31:26 -4591.816122c -5.94  -3.17
iter:  18 20:32:23 -4591.813712c -5.64  -3.38
iter:  19 20:33:38 -4591.816553c -5.46  -3.34
iter:  20 20:34:36 -4591.816892c -6.06  -3.62
iter:  21 20:35:32 -4591.816764c -6.97  -3.84
iter:  22 20:36:58 -4591.816968c -7.00  -3.91
iter:  23 20:38:16 -4591.816459c -6.85  -3.94
iter:  24 20:39:13 -4591.816604c -7.02  -4.14c
iter:  25 20:40:06 -4591.816590c -7.62c -4.14c

Converged after 25 iterations.

Dipole moment: (-27.549419, -17.868596, 0.727254) |e|*Ang

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

Kinetic:       +538.360039
Potential:     -558.834870
External:        +0.000000
XC:            -4570.351191
Entropy (-ST):   -0.909759
Local:           -0.535688
--------------------------
Free energy:   -4592.271470
Extrapolated:  -4591.816590

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.14238    1.45356
  0   345      0.26963    0.85400
  0   346      0.33828    0.54551
  0   347      0.36445    0.44806

  1   344      0.00809    1.82124
  1   345      0.07194    1.68653
  1   346      0.11148    1.56740
  1   347      0.19196    1.23671


Fermi level: 0.24021

No gap

Forces in eV/Ang:
  0 Cu    0.03795    0.31722   -0.07204
  1 Cu    0.17564    0.01823   -0.10389
  2 Cu   -0.09160   -0.07206    0.05801
  3 Cu    0.11685    0.02681    0.09412
  4 Cu    0.02595   -0.10432   -0.11783
  5 Cu    0.09507    0.01651   -0.14352
  6 Cu   -0.12239   -0.03797    0.20822
  7 Cu   -0.18595    0.10668    0.20538
  8 Cu   -0.04202   -0.04917    0.14562
  9 Cu    0.12775   -0.05363    0.02182
 10 Cu   -0.04931    0.04560    0.03436
 11 Cu   -0.06240    0.03786   -0.10679
 12 Cu    0.02150   -0.06815   -0.02322
 13 Cu   -0.05447    0.00532   -0.05853
 14 Cu   -0.05235   -0.04003   -0.19656
 15 Cu    0.03728    0.02932   -0.10005
 16 Cu   -0.02166   -0.15324   -0.03669
 17 Cu    0.04602    0.10860    0.08964
 18 Cu    0.01691   -0.07317   -0.09638
 19 Cu   -0.05633   -0.02775   -0.09849
 20 Cu   -0.42054    0.04242    0.20926
 21 Cu   -0.05483   -0.31346    0.44931
 22 Cu   -0.32294   -0.17161   -0.49846
 23 Cu    0.18496    0.34934    0.36367
 24 Cu   -0.17891   -0.32972   -0.25502
 25 Cu   -0.01404   -0.04140   -0.15436
 26 Cu   -0.04906    0.00519    0.19124
 27 Cu   -0.08378    0.04356    0.58451
 28 Cu    0.03393    0.02252    0.01164
 29 Cu   -0.05454    0.03534   -0.08271
 30 Cu    0.05892    0.06540   -0.03813
 31 Cu    0.01313    0.05383   -0.11519
 32 Cu   -0.03434   -0.07304   -0.01815
 33 Cu    0.02479    0.17507   -0.29209
 34 Cu    0.19224    0.04513    0.19283
 35 Cu   -0.12427   -0.22871   -0.11260
 36 Cu    0.30805    0.33511   -0.39727
 37 Cu   -0.28976    0.02317   -0.09620
 38 Cu    0.04427   -0.06474    0.16674
 39 Cu   -0.01255   -0.03021   -0.00229
 40 Cu    0.05765    0.04591    0.04352
 41 Cu   -0.03501   -0.05236   -0.08947
 42 Cu    0.00080    0.02704   -0.11023
 43 Cu   -0.04428   -0.00257   -0.03193
 44 Cu   -0.05294   -0.06032    0.01970
 45 Cu    0.09341   -0.04597   -0.39037
 46 Cu    0.19730   -0.07021   -0.29308
 47 Cu    0.09307    0.07969    0.11700
 48 Cu    0.01779    0.11248   -0.00803
 49 Cu    0.11076    0.00567    0.51542
 50 Cu    0.01295   -0.00845   -0.03167
 51 Cu   -0.03291    0.07560   -0.03352
 52 Cu   -0.01078    0.06573   -0.08601
 53 Cu    0.09762   -0.39726   -0.43302
 54 Cl   -0.43975    0.08312    0.27057
 55 Cl   -0.01784    0.24588    0.37423
 56 Cl    0.65830    0.52380    0.22362
 57 Cl    0.25412   -0.17134   -0.01671
 58 Cl   -0.07017    0.03970   -0.03570
 59 Cl    0.34347   -0.51129    0.44571
 60 Cl    0.17575    0.05274   -0.30043
 61 Cl    0.00094    0.03774    0.20384
 62 Cl    0.33599   -0.18546   -0.41529
 63 Cl    0.08751   -0.10282    0.20435
 64 Cl    0.19205    0.48450   -0.04031
 65 Cl   -0.56336   -0.20841   -0.23202
 66 Cl    0.15619   -0.09259   -0.19308
 67 Cl   -0.79024    0.04503    0.48821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.823252   -0.081532   10.126373    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.230940    2.320572    9.945193    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.229747    0.017224    9.913239    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588395    2.244362   10.029872    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.910831    3.061244   12.142664    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.551831    0.766626   12.187045    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.527387    3.026221   12.088494    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206138    0.789096   12.168004    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518131    1.526859   14.290776    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.809919    3.796237   14.276248    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.908033    1.523100   14.279628    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.222542    3.792311   14.309721    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898616    0.022916   16.417989    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197866    2.269274   16.424722    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266794   -0.000898   16.457913    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.574988    2.275416   16.435048    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.832305    3.067204   18.526935    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575075    0.761832   18.525656    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.471335    3.030701   18.519261    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.224961    0.790673   18.600953    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.638894    1.564044   20.778411    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.734644    3.983918   20.489466    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.817349    1.542043   20.560513    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.077936    3.682837   20.620773    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.490492    4.581518    9.975515    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.880301    4.565519    9.950710    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208761    5.317406   12.068285    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817884    5.279734   12.142383    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134115    6.045983   14.284343    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520077    6.043483   14.306400    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507772    4.552852   16.455082    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.880408    4.556059   16.465454    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195864    5.304404   18.622685    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.831363    5.394256   18.517935    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116860    6.129694   20.842418    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.549762    6.161262   20.717340    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.399692   -0.028035   10.137440    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.889394    2.347646   10.027411    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.146916    3.003208   12.182292    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.832142    0.781845   12.169330    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128165    1.509973   14.330875    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.446871    3.794787   14.311696    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503345   -0.022229   16.481663    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.812636    2.265642   16.429340    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119349    3.041419   18.541741    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.787517    0.750142   18.603854    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.173469    1.442857   20.588516    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.357643    3.827296   21.011482    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.103395    4.554741   10.144416    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.453096    5.279566   12.143180    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751493    6.049093   14.299938    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125643    4.539526   16.448275    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.410109    5.275174   18.730866    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.768604    5.983153   20.741475    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.436463    2.837743   22.198871    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.471027    3.840847    7.867102    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.471337    4.039490   23.720202    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.154788    0.710093    5.764135    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.107156    5.989618    6.189286    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.059941    0.384882   24.206617    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.848519    4.861023   22.440559    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.499340    0.846115    8.315677    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.946006    4.843203    7.640287    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.423601    0.130005   22.708939    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.832681    1.887620   22.444765    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.393971    3.411037    8.275739    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.956994    1.197979    8.316265    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.682457    5.729178   23.864813    ( 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 20:41:31 -4595.228333  -1.79
iter:   2 20:42:28 -4604.787829  -2.10  -1.98
iter:   3 20:43:31 -4592.712094  -3.07  -1.54
iter:   4 20:44:30 -4592.413295  -3.57  -2.20
iter:   5 20:45:23 -4592.356741  -4.02  -2.46
iter:   6 20:46:16 -4592.364499c -3.72  -2.55
iter:   7 20:47:13 -4592.301726c -4.12  -2.58
iter:   8 20:48:18 -4592.275004c -4.26  -2.71
iter:   9 20:49:39 -4592.285527c -4.37  -2.81
iter:  10 20:50:44 -4592.261307c -4.88  -2.93
iter:  11 20:51:46 -4592.258016c -4.91  -3.05
iter:  12 20:53:01 -4592.259592c -4.72  -3.16
iter:  13 20:54:10 -4592.255546c -5.42  -3.17
iter:  14 20:55:10 -4592.255726c -5.98  -3.44
iter:  15 20:56:05 -4592.254341c -5.84  -3.57
iter:  16 20:56:56 -4592.255520c -6.10  -3.64
iter:  17 20:57:50 -4592.255502c -6.12  -3.78
iter:  18 20:58:42 -4592.255176c -6.84  -3.90
iter:  19 20:59:34 -4592.255352c -6.56  -3.97
iter:  20 21:00:26 -4592.255563c -6.71  -4.11c
iter:  21 21:01:41 -4592.254917c -7.79c -4.08c

Converged after 21 iterations.

Dipole moment: (-26.861403, -18.897253, 0.692144) |e|*Ang

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

Kinetic:       +534.464295
Potential:     -555.782170
External:        +0.000000
XC:            -4569.943152
Entropy (-ST):   -0.883612
Local:           -0.552084
--------------------------
Free energy:   -4592.696723
Extrapolated:  -4592.254917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.14726    1.45335
  0   345      0.27990    0.82745
  0   346      0.35461    0.50110
  0   347      0.38309    0.40185

  1   344      0.00761    1.82970
  1   345      0.07023    1.70344
  1   346      0.11068    1.58618
  1   347      0.19382    1.25066


Fermi level: 0.24504

No gap

Forces in eV/Ang:
  0 Cu    0.04525    0.08430    0.16391
  1 Cu    0.09224    0.02940   -0.01460
  2 Cu   -0.00727   -0.05836    0.14098
  3 Cu    0.16647    0.01821    0.09915
  4 Cu    0.05308   -0.06604   -0.10411
  5 Cu    0.06495   -0.02130   -0.13650
  6 Cu   -0.11816    0.02711    0.15319
  7 Cu   -0.08363   -0.00071    0.08176
  8 Cu   -0.01184   -0.06178    0.08263
  9 Cu    0.08556   -0.03871    0.07957
 10 Cu   -0.07313    0.01835   -0.00822
 11 Cu   -0.05393    0.04536   -0.12615
 12 Cu    0.00792    0.03295   -0.06182
 13 Cu   -0.05743    0.00233   -0.05578
 14 Cu    0.00192   -0.00958   -0.05462
 15 Cu    0.02603   -0.00867   -0.12242
 16 Cu    0.04529   -0.04109    0.13378
 17 Cu   -0.04395    0.03876    0.04484
 18 Cu    0.07837   -0.05348    0.06110
 19 Cu    0.02851   -0.03100   -0.04929
 20 Cu   -0.33285   -0.11216    0.16730
 21 Cu   -0.11258    0.11296   -0.32070
 22 Cu   -0.16901   -0.20226   -0.35111
 23 Cu    0.09996    0.22511    0.14489
 24 Cu   -0.10834   -0.11135    0.09178
 25 Cu   -0.04862   -0.00185   -0.22242
 26 Cu    0.00791   -0.03282    0.11615
 27 Cu   -0.06661    0.07993    0.22215
 28 Cu    0.01070    0.02488    0.06926
 29 Cu   -0.04285    0.03749   -0.09557
 30 Cu   -0.01679    0.01325   -0.06557
 31 Cu    0.01616    0.00303   -0.08108
 32 Cu   -0.03180   -0.04166   -0.09935
 33 Cu    0.02487   -0.10007    0.07026
 34 Cu    0.13748    0.06483    0.11481
 35 Cu   -0.04495   -0.18032   -0.10721
 36 Cu    0.18016    0.16156   -0.20246
 37 Cu   -0.31015   -0.09691   -0.03677
 38 Cu    0.00351    0.01243    0.11995
 39 Cu   -0.04243   -0.03637   -0.04867
 40 Cu    0.03871    0.01643   -0.05094
 41 Cu   -0.02339   -0.03824   -0.04298
 42 Cu   -0.02772    0.04996   -0.08359
 43 Cu   -0.02013   -0.00653   -0.01514
 44 Cu   -0.07316    0.01859    0.08113
 45 Cu    0.03222   -0.00420   -0.20425
 46 Cu   -0.02256    0.06009   -0.09116
 47 Cu    0.04423    0.04058    0.16625
 48 Cu    0.07826    0.26320    0.11387
 49 Cu    0.03177    0.07765    0.24564
 50 Cu    0.02777    0.01080   -0.05834
 51 Cu    0.02788    0.03457   -0.04181
 52 Cu   -0.04304    0.00094   -0.08568
 53 Cu   -0.04113   -0.02101   -0.04111
 54 Cl    0.00179   -0.14047    0.59895
 55 Cl   -0.09234    0.13201    0.11287
 56 Cl    0.41896    0.26283   -0.03147
 57 Cl    0.26735   -0.18705   -0.02734
 58 Cl   -0.02394    0.03311   -0.03722
 59 Cl    0.23876   -0.42456    0.42810
 60 Cl    0.27658    0.07290   -0.24342
 61 Cl   -0.03903    0.00927    0.09204
 62 Cl    0.10795   -0.21092   -0.29310
 63 Cl   -0.16227   -0.08013   -0.14135
 64 Cl    0.26096    0.28507   -0.06946
 65 Cl   -0.25336   -0.14538   -0.17439
 66 Cl    0.10831    0.05642   -0.22566
 67 Cl   -0.53063    0.12505    0.41684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.820413   -0.071380   10.136237    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.253124    2.319380    9.903325    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.210687    0.009786    9.916026    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.593178    2.248138    9.994672    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.911813    3.049203   12.111599    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.557296    0.770744   12.173180    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517768    3.017048   12.104556    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.182287    0.803931   12.188823    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511993    1.526208   14.316333    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823897    3.787455   14.276238    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.902326    1.533064   14.292936    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.220770    3.796996   14.302414    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.902096    0.017679   16.409638    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.190941    2.275740   16.423006    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.263915   -0.006328   16.425024    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.571719    2.286985   16.428928    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.825951    3.063537   18.516391    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575946    0.768582   18.498442    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.471289    3.031442   18.520238    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.224956    0.789441   18.593667    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.621751    1.554472   20.810221    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.702650    3.992587   20.511099    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.795902    1.539364   20.518407    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.074195    3.680331   20.645579    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.467856    4.576801    9.988968    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.865481    4.559929    9.908190    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.197250    5.321327   12.078830    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812375    5.284415   12.190335    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138817    6.050254   14.288826    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516399    6.047877   14.302675    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.519204    4.562696   16.450402    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.879531    4.567002   16.452075    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198373    5.284194   18.607267    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.837050    5.393363   18.527902    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.137727    6.131648   20.907532    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.550951    6.141863   20.663738    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.410611   -0.005859   10.156802    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.878301    2.373226   10.029607    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.158502    2.989422   12.190329    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.830064    0.786138   12.189783    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135739    1.516348   14.344607    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.446267    3.788745   14.302685    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.499821   -0.021391   16.467103    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.805431    2.271697   16.424352    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.100499    3.046460   18.550358    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.796280    0.743985   18.552519    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.173495    1.437939   20.555421    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.355809    3.839637   21.087736    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.103156    4.577811   10.160873    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.460153    5.278295   12.185320    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751084    6.049371   14.303767    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121995    4.547033   16.445319    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.399001    5.279183   18.724943    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.781975    5.944946   20.697711    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.503567    2.831735   22.244605    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.504072    3.918663    7.896044    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.511986    4.063219   23.772323    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.230016    0.648299    5.668683    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.076382    6.000062    6.110933    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.095627    0.316398   24.391106    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.876408    4.892648   22.375300    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.532259    0.835629    8.386108    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.919238    4.782288    7.558725    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.387695    0.084028   22.648498    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.828472    1.899815   22.419019    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.371924    3.400735    8.261225    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.950752    1.186785    8.291291    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.621056    5.798820   23.996108    ( 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 21:03:56 -4596.282825  -1.59
iter:   2 21:05:03 -4605.023922  -2.10  -1.91
iter:   3 21:06:10 -4593.140441  -2.93  -1.54
iter:   4 21:07:03 -4592.958119  -3.37  -2.26
iter:   5 21:08:22 -4592.874228c -3.07  -2.33
iter:   6 21:09:25 -4592.790570c -3.43  -2.39
iter:   7 21:10:22 -4592.682599c -4.05  -2.58
iter:   8 21:11:20 -4592.662098c -4.52  -2.74
iter:   9 21:12:18 -4592.662440c -5.54  -2.76
iter:  10 21:13:19 -4592.642117c -4.26  -2.81
iter:  11 21:14:18 -4592.646467c -4.46  -2.96
iter:  12 21:15:23 -4592.630056c -4.74  -2.99
iter:  13 21:16:22 -4592.629752c -5.59  -3.31
iter:  14 21:17:15 -4592.629927c -5.24  -3.36
iter:  15 21:18:09 -4592.627626c -5.73  -3.36
iter:  16 21:19:06 -4592.628826c -5.40  -3.48
iter:  17 21:20:13 -4592.627673c -6.33  -3.71
iter:  18 21:21:13 -4592.628112c -6.49  -3.95
iter:  19 21:22:10 -4592.627947c -6.90  -3.97
iter:  20 21:23:03 -4592.627827c -7.25  -4.12c
iter:  21 21:24:04 -4592.627887c -7.11  -4.20c
iter:  22 21:25:04 -4592.627731c -7.29  -4.28c
iter:  23 21:26:04 -4592.627887c -7.73c -4.38c

Converged after 23 iterations.

Dipole moment: (-23.765431, -18.626454, 0.779996) |e|*Ang

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

Kinetic:       +537.107998
Potential:     -558.042447
External:        +0.000000
XC:            -4570.726443
Entropy (-ST):   -0.853990
Local:           -0.540000
--------------------------
Free energy:   -4593.054882
Extrapolated:  -4592.627887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.18696    1.44479
  0   345      0.31751    0.82715
  0   346      0.39689    0.48356
  0   347      0.44099    0.34046

  1   344      0.04211    1.83439
  1   345      0.11536    1.68376
  1   346      0.15939    1.54834
  1   347      0.23555    1.23098


Fermi level: 0.28259

No gap

Forces in eV/Ang:
  0 Cu    0.06057    0.04005    0.12889
  1 Cu   -0.05459    0.02608    0.05604
  2 Cu    0.22749   -0.09635    0.35240
  3 Cu    0.11653    0.00515    0.15641
  4 Cu    0.04291    0.02198   -0.07710
  5 Cu   -0.01172   -0.04300   -0.07307
  6 Cu   -0.06762    0.07524    0.09129
  7 Cu    0.04502   -0.09397   -0.01012
  8 Cu    0.00693   -0.04235   -0.02713
  9 Cu    0.00639   -0.01073    0.10604
 10 Cu   -0.06727   -0.00194   -0.07466
 11 Cu   -0.03239    0.02516   -0.11965
 12 Cu   -0.01662    0.07636   -0.03148
 13 Cu   -0.04037    0.03041   -0.01768
 14 Cu    0.04928    0.02285    0.06133
 15 Cu    0.00205   -0.01322   -0.07687
 16 Cu    0.05315    0.06422    0.15394
 17 Cu   -0.09675   -0.04041   -0.02618
 18 Cu    0.06909   -0.10417    0.10245
 19 Cu    0.07932   -0.05243   -0.02713
 20 Cu   -0.08139   -0.08848   -0.08374
 21 Cu    0.20934   -0.25822   -0.05327
 22 Cu   -0.02070   -0.17707   -0.11402
 23 Cu   -0.05555   -0.00319   -0.22054
 24 Cu   -0.01523    0.07781    0.40673
 25 Cu   -0.05116    0.02790   -0.20663
 26 Cu    0.02344   -0.05853    0.03211
 27 Cu   -0.03623    0.04450   -0.07327
 28 Cu   -0.02244    0.02046    0.09491
 29 Cu   -0.01727    0.02662   -0.09137
 30 Cu   -0.06652   -0.04595   -0.06221
 31 Cu    0.01117   -0.06560   -0.03685
 32 Cu   -0.05339   -0.00271   -0.18262
 33 Cu    0.04452   -0.08680    0.01180
 34 Cu    0.04878    0.05064   -0.04224
 35 Cu    0.05414    0.20039   -0.28457
 36 Cu   -0.02975   -0.05989    0.10131
 37 Cu   -0.17801    0.02973    0.18453
 38 Cu   -0.05302    0.09951    0.00816
 39 Cu   -0.04983   -0.02279   -0.04923
 40 Cu   -0.00026   -0.02092   -0.15308
 41 Cu    0.01305   -0.00840    0.00425
 42 Cu   -0.04053    0.05775   -0.03211
 43 Cu    0.01422    0.00851    0.01631
 44 Cu   -0.02489    0.05460    0.06470
 45 Cu   -0.02713    0.02145    0.03470
 46 Cu   -0.25752    0.15680    0.04025
 47 Cu    0.05006    0.00677    0.14331
 48 Cu    0.09134    0.13334    0.05216
 49 Cu   -0.02595    0.10067   -0.04966
 50 Cu    0.03190    0.02556   -0.08122
 51 Cu    0.06110   -0.01451   -0.01089
 52 Cu   -0.05145   -0.05255   -0.07041
 53 Cu   -0.07103    0.13848   -0.15793
 54 Cl   -0.13701   -0.20519    0.23308
 55 Cl   -0.17283    0.02816   -0.16293
 56 Cl    0.49219    0.09746   -0.08804
 57 Cl    0.36453   -0.23657    0.00305
 58 Cl   -0.12466    0.08285   -0.03772
 59 Cl   -0.23244    0.10344    0.35871
 60 Cl    0.37348    0.09576    0.42545
 61 Cl   -0.12684   -0.12132   -0.59868
 62 Cl    0.05252   -0.07865   -0.19111
 63 Cl   -0.21003    0.05371   -0.01285
 64 Cl   -0.00284    0.14178    0.10227
 65 Cl   -0.17009    0.04341   -0.01099
 66 Cl    0.17300    0.00974   -0.12224
 67 Cl   -0.06851   -0.22660    0.31788

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.827778   -0.054408   10.168482    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.273096    2.322132    9.872025    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.222288   -0.011475    9.954752    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.590860    2.260448    9.947577    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.912003    3.037236   12.060673    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.559777    0.770573   12.147295    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.496879    3.006963   12.144650    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.160318    0.808668   12.216012    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.505763    1.520793   14.348046    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.841977    3.773383   14.285093    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.887074    1.545372   14.300466    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.213594    3.802802   14.278645    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.903637    0.016233   16.397266    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.178346    2.288197   16.419514    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267815   -0.011691   16.384204    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.566093    2.300852   16.412831    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.830460    3.065600   18.513092    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.564582    0.768306   18.456245    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.478501    3.023325   18.529220    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.230043    0.774369   18.569337    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.575826    1.525298   20.799653    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.699304    3.937488   20.558893    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.772575    1.511880   20.452047    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.078883    3.683626   20.665557    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.445607    4.576526   10.090269    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.843357    4.560331    9.834925    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.180930    5.319858   12.103619    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.803360    5.296419   12.246151    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.141648    6.055783   14.304747    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510908    6.055797   14.287891    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.527686    4.568643   16.433642    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.880765    4.573505   16.425324    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195974    5.255457   18.561706    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.845496    5.374132   18.544778    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.162501    6.126061   20.962336    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.552716    6.128192   20.563567    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.432799    0.023593   10.179070    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.856301    2.404274   10.044929    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.166215    2.980132   12.196568    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822081    0.785805   12.210975    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143630    1.520532   14.344034    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.447316    3.780190   14.290050    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.490571   -0.013894   16.438506    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.799603    2.283315   16.421807    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.078273    3.055641   18.570420    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810061    0.736443   18.481456    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.132459    1.456621   20.530580    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.373485    3.849687   21.161343    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.117947    4.614487   10.191016    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.465930    5.288772   12.224229    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751537    6.051964   14.296449    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122796    4.553084   16.441870    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.383157    5.280014   18.695095    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.788179    5.924477   20.613988    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.486108    2.787623   22.324955    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.495143    3.993891    7.913223    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.619256    4.107530   23.792337    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.362459    0.565064    5.646068    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.056234    5.982751    6.103337    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.123782    0.269779   24.579044    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.952885    4.968504   22.412808    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.527171    0.799695    8.321916    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.948833    4.719208    7.440402    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.384316    0.048411   22.622891    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.788908    1.993798   22.411809    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.276608    3.417646    8.248500    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.964563    1.192998    8.260473    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.568471    5.825537   24.156362    ( 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 21:27:32 -4610.367386  -1.18
iter:   2 21:28:34 -4604.913482  -1.41  -1.65
iter:   3 21:29:29 -4594.470422  -2.82  -1.58
iter:   4 21:30:21 -4594.594710  -2.69  -2.06
iter:   5 21:31:25 -4593.541636  -3.12  -2.06
iter:   6 21:32:25 -4593.515949  -3.39  -2.22
iter:   7 21:33:28 -4593.204741c -3.10  -2.27
iter:   8 21:34:31 -4593.014524  -4.04  -2.39
iter:   9 21:35:30 -4592.995758c -4.69  -2.62
iter:  10 21:36:29 -4592.973760c -3.84  -2.67
iter:  11 21:37:25 -4592.967477c -4.53  -2.73
iter:  12 21:38:46 -4592.964443c -4.48  -2.79
iter:  13 21:39:48 -4592.956250c -4.49  -2.86
iter:  14 21:40:48 -4592.946743c -5.48  -3.02
iter:  15 21:41:42 -4592.944848c -4.84  -3.14
iter:  16 21:42:38 -4592.945384c -5.48  -3.28
iter:  17 21:43:39 -4592.943762c -5.77  -3.47
iter:  18 21:44:39 -4592.946622c -6.07  -3.43
iter:  19 21:45:35 -4592.944101c -6.32  -3.48
iter:  20 21:46:28 -4592.945501c -5.98  -3.64
iter:  21 21:47:24 -4592.945107c -6.34  -3.82
iter:  22 21:48:32 -4592.945133c -7.01  -3.90
iter:  23 21:49:42 -4592.944999c -7.59c -4.11c

Converged after 23 iterations.

Dipole moment: (-23.013271, -19.628472, 0.797261) |e|*Ang

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

Kinetic:       +529.201082
Potential:     -551.755919
External:        +0.000000
XC:            -4569.388470
Entropy (-ST):   -0.818217
Local:           -0.592582
--------------------------
Free energy:   -4593.354107
Extrapolated:  -4592.944999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.21496    1.44464
  0   345      0.34338    0.83736
  0   346      0.41759    0.51069
  0   347      0.47713    0.31799

  1   344      0.06017    1.84884
  1   345      0.14986    1.66598
  1   346      0.18392    1.56024
  1   347      0.25999    1.24760


Fermi level: 0.31056

No gap

Forces in eV/Ang:
  0 Cu    0.10382    0.10629   -0.15203
  1 Cu   -0.15849    0.00842    0.05728
  2 Cu   -0.01874    0.16085    0.13439
  3 Cu    0.04521   -0.02000    0.08505
  4 Cu   -0.01562    0.11493   -0.03587
  5 Cu   -0.11884    0.00665    0.05711
  6 Cu    0.04649    0.04294    0.00366
  7 Cu    0.17781   -0.13557   -0.08181
  8 Cu    0.01402    0.00994   -0.15464
  9 Cu   -0.08071    0.03967    0.09892
 10 Cu   -0.00825   -0.03858   -0.15223
 11 Cu   -0.00436   -0.01240   -0.03625
 12 Cu   -0.04792    0.07462    0.02825
 13 Cu   -0.00280    0.04529    0.02384
 14 Cu    0.03785    0.05240    0.14220
 15 Cu   -0.01887   -0.01573    0.04257
 16 Cu   -0.01432    0.10632    0.09543
 17 Cu   -0.13648   -0.04677   -0.05327
 18 Cu    0.02040   -0.09707    0.10148
 19 Cu    0.07672   -0.03451   -0.00663
 20 Cu    0.02448   -0.06841   -0.06833
 21 Cu    0.25484   -0.05883    0.00558
 22 Cu    0.21572    0.01355    0.39138
 23 Cu    0.03056    0.12557   -0.05665
 24 Cu    0.09281    0.02243   -0.03658
 25 Cu    0.00612    0.05488   -0.18630
 26 Cu   -0.03889   -0.03871    0.01938
 27 Cu    0.04753   -0.04391   -0.28379
 28 Cu   -0.05054   -0.01086    0.07052
 29 Cu    0.00621    0.00986   -0.01824
 30 Cu   -0.08125   -0.09121   -0.03335
 31 Cu   -0.02320   -0.09204    0.01015
 32 Cu   -0.03816    0.03701   -0.18176
 33 Cu    0.01630   -0.10138   -0.05385
 34 Cu   -0.06895   -0.04500   -0.14568
 35 Cu   -0.06899    0.00596    0.12938
 36 Cu    0.04397   -0.02218   -0.02122
 37 Cu   -0.08133   -0.30857   -0.04716
 38 Cu   -0.09436    0.15465   -0.09054
 39 Cu   -0.02777    0.04820   -0.08483
 40 Cu   -0.06620   -0.04650   -0.19878
 41 Cu    0.03295    0.05914    0.02456
 42 Cu    0.01276    0.02065    0.05089
 43 Cu    0.05820   -0.00112    0.02942
 44 Cu    0.11781    0.03503   -0.03423
 45 Cu   -0.06940    0.01885    0.26584
 46 Cu   -0.19234    0.09799    0.14337
 47 Cu   -0.05402   -0.08638    0.28166
 48 Cu    0.05140   -0.03751   -0.02115
 49 Cu   -0.08546    0.05941   -0.28858
 50 Cu    0.01873    0.03059   -0.03491
 51 Cu    0.06819   -0.04659    0.02516
 52 Cu   -0.01121   -0.09660   -0.05822
 53 Cu   -0.08599    0.32984    0.16926
 54 Cl    0.14523   -0.02246    0.06924
 55 Cl   -0.33951    0.09158    0.12798
 56 Cl    0.28473   -0.06890   -0.27656
 57 Cl    0.52997   -0.32471   -0.01403
 58 Cl   -0.22019    0.12308   -0.11216
 59 Cl   -0.88686    0.73994    0.47335
 60 Cl    0.33505    0.03789   -0.17396
 61 Cl   -0.00849   -0.05662    0.07614
 62 Cl   -0.18694   -0.10593   -0.08637
 63 Cl   -0.48420   -0.01567   -0.32681
 64 Cl   -0.09851   -0.20136   -0.10183
 65 Cl    0.22587    0.14624    0.16949
 66 Cl    0.08789    0.01398    0.23185
 67 Cl    0.78900   -0.65594    0.01526

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.834056   -0.034626   10.169094    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.273096    2.323138    9.842961    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.220069   -0.011510    9.990843    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.602889    2.259785    9.935628    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.916485    3.037586   12.030922    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.555470    0.770679   12.137768    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.487423    3.008922   12.156658    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.156204    0.806250   12.224633    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.502219    1.519824   14.352471    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.846369    3.770165   14.294794    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.878985    1.550235   14.295790    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.210653    3.806567   14.263060    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.903234    0.022010   16.394420    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.171479    2.297856   16.421982    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271040   -0.010112   16.374473    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.561735    2.308036   16.407944    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.824878    3.074086   18.519590    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.551822    0.769545   18.430989    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.484249    3.009674   18.544386    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.240661    0.768867   18.566173    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.564373    1.512123   20.815866    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.708023    3.910421   20.595528    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.767241    1.501027   20.435936    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.072923    3.685033   20.665131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.432299    4.578093   10.114523    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.830077    4.559328    9.777719    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.171033    5.316525   12.112987    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.798908    5.298440   12.254357    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.139562    6.059015   14.315207    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.509008    6.060668   14.277109    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.527264    4.566376   16.426243    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.879255    4.571119   16.414555    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.191794    5.244395   18.524482    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.855758    5.366916   18.543779    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.175858    6.130367   20.998198    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.552087    6.130200   20.508786    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.441808    0.033566   10.202555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.837293    2.409761   10.058380    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.166581    2.986867   12.195639    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816085    0.790172   12.221839    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.144888    1.521122   14.331514    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.450881    3.779731   14.285196    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.485397   -0.007902   16.431980    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.798673    2.288333   16.422436    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.068770    3.065962   18.580776    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810234    0.734083   18.465216    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.105942    1.467380   20.512568    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.370471    3.853528   21.245153    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.125167    4.626135   10.194114    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.464549    5.295465   12.232775    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754092    6.055116   14.291294    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127650    4.554388   16.440675    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.370329    5.272968   18.685317    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.793448    5.918659   20.566860    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.525564    2.773069   22.371140    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.482984    4.059301    7.940497    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.709080    4.139248   23.809085    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.475920    0.485681    5.587254    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.014905    6.004412    6.041814    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.071183    0.275442   24.771920    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.019752    4.997208   22.380758    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.542350    0.784970    8.347939    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.920946    4.678571    7.361239    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.320768    0.023292   22.558849    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.773688    1.996430   22.400127    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.260633    3.420109    8.246051    ( 0.0000,  0.0000,  0.0000)
  66 Cl     2.983477    1.174454    8.239218    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.566445    5.806774   24.269957    ( 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 21:51:06 -4594.879229  -1.79
iter:   2 21:52:07 -4594.689479  -2.50  -2.15
iter:   3 21:53:02 -4593.615074  -3.54  -2.11
iter:   4 21:53:57 -4593.552009  -4.04  -2.39
iter:   5 21:55:00 -4593.512115c -3.72  -2.50
iter:   6 21:55:55 -4593.475196c -3.85  -2.52
iter:   7 21:57:10 -4593.328881c -3.48  -2.56
iter:   8 21:58:09 -4593.328935c -4.44  -2.90
iter:   9 21:59:04 -4593.313697c -4.68  -3.01
iter:  10 22:00:10 -4593.314914c -5.13  -3.01
iter:  11 22:01:06 -4593.322687c -5.15  -3.06
iter:  12 22:02:02 -4593.312807c -4.58  -3.08
iter:  13 22:03:03 -4593.306795c -5.27  -3.38
iter:  14 22:03:53 -4593.308018c -5.05  -3.51
iter:  15 22:04:50 -4593.307848c -6.04  -3.46
iter:  16 22:05:46 -4593.307260c -6.82  -3.78
iter:  17 22:06:45 -4593.307353c -6.09  -3.85
iter:  18 22:07:42 -4593.307703c -6.45  -4.01c
iter:  19 22:08:50 -4593.307000c -6.42  -4.14c
iter:  20 22:10:23 -4593.307862c -7.22  -4.27c
iter:  21 22:11:48 -4593.307395c -7.01  -4.35c
iter:  22 22:13:01 -4593.307385c -8.08c -4.60c

Converged after 22 iterations.

Dipole moment: (-21.167106, -20.997070, 0.673467) |e|*Ang

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

Kinetic:       +526.951768
Potential:     -550.401830
External:        +0.000000
XC:            -4568.908559
Entropy (-ST):   -0.765820
Local:           -0.565854
--------------------------
Free energy:   -4593.690295
Extrapolated:  -4593.307385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.22747    1.40970
  0   345      0.35165    0.81646
  0   346      0.41935    0.51912
  0   347      0.48178    0.31616

  1   344      0.03932    1.88005
  1   345      0.14079    1.70069
  1   346      0.21034    1.47838
  1   347      0.27860    1.17770


Fermi level: 0.31452

No gap

Forces in eV/Ang:
  0 Cu    0.10280    0.00191   -0.16205
  1 Cu   -0.15620    0.02909    0.08375
  2 Cu   -0.00693    0.17353    0.09110
  3 Cu   -0.07092   -0.00277    0.03429
  4 Cu   -0.06303    0.13359    0.00529
  5 Cu   -0.11366    0.03601    0.09855
  6 Cu    0.09055    0.01780   -0.02693
  7 Cu    0.17025   -0.11747   -0.08193
  8 Cu    0.00623    0.04575   -0.14945
  9 Cu   -0.09737    0.06179    0.04733
 10 Cu    0.02789   -0.03564   -0.14623
 11 Cu   -0.00193   -0.03990    0.03247
 12 Cu   -0.05609    0.04916    0.02030
 13 Cu    0.02105    0.03040    0.01846
 14 Cu    0.00531    0.04957    0.08648
 15 Cu   -0.02060   -0.02003    0.05195
 16 Cu   -0.02211    0.05131    0.04137
 17 Cu   -0.06110   -0.00992    0.02497
 18 Cu   -0.00616   -0.03065    0.08553
 19 Cu   -0.01268   -0.02342    0.00599
 20 Cu    0.03483    0.06464   -0.21831
 21 Cu    0.22549    0.07460   -0.05363
 22 Cu    0.16810    0.07066    0.38479
 23 Cu    0.04534    0.13450   -0.05073
 24 Cu    0.14248    0.06669   -0.01663
 25 Cu    0.04094    0.08712   -0.19009
 26 Cu   -0.05118   -0.01797    0.00964
 27 Cu    0.07970   -0.05622   -0.32997
 28 Cu   -0.05477   -0.03546    0.02210
 29 Cu    0.01926   -0.00598    0.04760
 30 Cu   -0.05496   -0.08953   -0.03305
 31 Cu   -0.03469   -0.07072   -0.00170
 32 Cu   -0.01378    0.03702   -0.12019
 33 Cu   -0.03545   -0.12189   -0.05439
 34 Cu   -0.14987   -0.11756   -0.22348
 35 Cu   -0.06349   -0.02710    0.19017
 36 Cu   -0.00539   -0.06734   -0.03380
 37 Cu    0.04206   -0.26184   -0.05613
 38 Cu   -0.08773    0.14648   -0.10790
 39 Cu   -0.00460    0.08054   -0.07999
 40 Cu   -0.08060   -0.02565   -0.13946
 41 Cu    0.02124    0.07534    0.00402
 42 Cu    0.04996    0.00255    0.06818
 43 Cu    0.06151   -0.01535    0.02020
 44 Cu    0.15489    0.00258   -0.08648
 45 Cu   -0.07389    0.01045    0.28028
 46 Cu   -0.08176    0.08562    0.20294
 47 Cu    0.06005   -0.07977    0.25133
 48 Cu   -0.00438   -0.08953   -0.04535
 49 Cu   -0.10531    0.00976   -0.32466
 50 Cu   -0.00931    0.02269    0.01161
 51 Cu    0.03531   -0.04709    0.02555
 52 Cu    0.02571   -0.07865   -0.07286
 53 Cu   -0.04622    0.26340    0.14804
 54 Cl    0.13302   -0.12115    0.06917
 55 Cl   -0.29685    0.02346    0.07949
 56 Cl    0.06772   -0.03553   -0.17147
 57 Cl    0.79031   -0.46891    0.00190
 58 Cl   -0.49243    0.22258   -0.19038
 59 Cl   -0.08627    0.08117    0.11996
 60 Cl    0.23040    0.05743   -0.07521
 61 Cl    0.01389   -0.10739   -0.06838
 62 Cl   -0.25460    0.02575   -0.03070
 63 Cl   -0.39979   -0.00694   -0.20001
 64 Cl   -0.16912   -0.18773    0.02922
 65 Cl    0.27406    0.10658    0.24369
 66 Cl    0.05341    0.06441    0.30880
 67 Cl    0.15044   -0.07934    0.22995

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.840334   -0.014844   10.169705    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.273097    2.324145    9.813897    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.217850   -0.011546   10.026935    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.614918    2.259122    9.923679    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.920968    3.037936   12.001170    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.551164    0.770786   12.128240    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.477967    3.010881   12.168665    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.152089    0.803832   12.233255    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.498674    1.518855   14.356896    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.850761    3.766948   14.304495    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.870896    1.555099   14.291114    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207712    3.810332   14.247476    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.902831    0.027786   16.391574    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.164612    2.307515   16.424450    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274265   -0.008533   16.364742    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.557376    2.315221   16.403058    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.819295    3.082572   18.526089    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.539062    0.770785   18.405733    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.489998    2.996023   18.559552    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.251280    0.763366   18.563010    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.552920    1.498948   20.832079    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.716743    3.883354   20.632163    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761907    1.490175   20.419825    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.066963    3.686440   20.664705    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.418991    4.579660   10.138777    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.816798    4.558325    9.720513    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.161136    5.313192   12.122355    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.794456    5.300460   12.262563    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.137475    6.062247   14.325666    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.507108    6.065540   14.266327    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.526842    4.564108   16.418844    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.877745    4.568734   16.403785    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.187614    5.233332   18.487258    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.866019    5.359700   18.542781    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.189215    6.134673   21.034060    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.551459    6.132208   20.454006    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.450817    0.043538   10.226040    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.818286    2.415248   10.071831    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.166948    2.993601   12.194709    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810090    0.794539   12.232702    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.146147    1.521712   14.318995    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.454447    3.779271   14.280341    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.480224   -0.001909   16.425454    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.797742    2.293350   16.423064    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.059268    3.076284   18.591132    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810406    0.731723   18.448976    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.079426    1.478139   20.494556    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.367457    3.857370   21.328962    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.132388    4.637783   10.197211    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.463167    5.302158   12.241322    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.756648    6.058269   14.286138    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.132504    4.555692   16.439480    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.357502    5.265923   18.675539    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.798717    5.912841   20.519732    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.565020    2.758515   22.417326    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.470825    4.124711    7.967772    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.798904    4.170966   23.825834    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.589380    0.406299    5.528441    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.973576    6.026072    5.980291    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.018585    0.281105   24.964796    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.086618    5.025912   22.348708    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.557529    0.770246    8.373962    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.893060    4.637933    7.282077    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.257221   -0.001827   22.494807    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.758467    1.999062   22.388444    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.244658    3.422572    8.243603    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.002390    1.155909    8.217963    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.564419    5.788011   24.383551    ( 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 22:14:45 -4595.061806  -1.80
iter:   2 22:15:48 -4594.700282  -2.56  -2.14
iter:   3 22:16:39 -4593.899469  -3.34  -2.16
iter:   4 22:17:35 -4593.807309  -3.76  -2.39
iter:   5 22:18:32 -4593.674784c -3.80  -2.47
iter:   6 22:19:30 -4593.606352c -3.87  -2.60
iter:   7 22:20:30 -4593.546264c -3.59  -2.73
iter:   8 22:21:45 -4593.553702c -4.37  -2.89
iter:   9 22:22:38 -4593.539485c -4.65  -2.94
iter:  10 22:23:30 -4593.540720c -5.06  -3.15
iter:  11 22:24:22 -4593.535730c -5.39  -3.23
iter:  12 22:25:14 -4593.534691c -5.21  -3.23
iter:  13 22:26:09 -4593.533342c -5.66  -3.54
iter:  14 22:27:11 -4593.534155c -6.39  -3.51
iter:  15 22:28:07 -4593.534356c -5.54  -3.63
iter:  16 22:29:01 -4593.533894c -6.51  -3.94
iter:  17 22:29:54 -4593.534052c -6.80  -4.00c
iter:  18 22:30:46 -4593.533723c -6.91  -4.04c
iter:  19 22:31:39 -4593.533617c -7.56c -4.12c

Converged after 19 iterations.

Dipole moment: (-19.802347, -22.289696, 0.506581) |e|*Ang

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

Kinetic:       +526.849479
Potential:     -550.676853
External:        +0.000000
XC:            -4568.804990
Entropy (-ST):   -0.707868
Local:           -0.547319
--------------------------
Free energy:   -4593.887551
Extrapolated:  -4593.533617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.25412    1.37366
  0   345      0.37625    0.78542
  0   346      0.43397    0.53273
  0   347      0.50027    0.31522

  1   344      0.03029    1.90726
  1   345      0.14548    1.73332
  1   346      0.24893    1.39578
  1   347      0.31211    1.10237


Fermi level: 0.33266

No gap

Forces in eV/Ang:
  0 Cu    0.10550   -0.09279   -0.16456
  1 Cu   -0.15486    0.05040    0.10752
  2 Cu    0.00430    0.17580    0.03916
  3 Cu   -0.17953    0.01596   -0.01315
  4 Cu   -0.10036    0.14945    0.04373
  5 Cu   -0.10168    0.06311    0.14784
  6 Cu    0.13237   -0.01071   -0.05946
  7 Cu    0.15914   -0.09836   -0.08148
  8 Cu    0.00101    0.07704   -0.14320
  9 Cu   -0.11211    0.08380   -0.00469
 10 Cu    0.06387   -0.03768   -0.13854
 11 Cu   -0.00311   -0.06497    0.10893
 12 Cu   -0.06513    0.02445    0.01447
 13 Cu    0.04706    0.01026    0.01835
 14 Cu   -0.03480    0.04721    0.03178
 15 Cu   -0.02528   -0.02786    0.06087
 16 Cu   -0.02981   -0.00466   -0.00563
 17 Cu    0.00874    0.03257    0.09972
 18 Cu   -0.03188    0.03430    0.07556
 19 Cu   -0.09021   -0.01399    0.01720
 20 Cu    0.03450    0.26374   -0.42074
 21 Cu    0.19387    0.18518   -0.11177
 22 Cu    0.13014    0.12338    0.37265
 23 Cu    0.06778    0.14441   -0.03525
 24 Cu    0.17670    0.09638    0.01002
 25 Cu    0.08433    0.11509   -0.20819
 26 Cu   -0.05919    0.00736    0.00710
 27 Cu    0.10992   -0.06314   -0.37193
 28 Cu   -0.05772   -0.05941   -0.02719
 29 Cu    0.02977   -0.01770    0.11116
 30 Cu   -0.02596   -0.08272   -0.03829
 31 Cu   -0.05047   -0.04026   -0.02181
 32 Cu    0.01640    0.04283   -0.04714
 33 Cu   -0.08479   -0.13766   -0.07469
 34 Cu   -0.25954   -0.21105   -0.32761
 35 Cu   -0.08047   -0.06620    0.27347
 36 Cu   -0.05987   -0.10782   -0.04707
 37 Cu    0.15399   -0.21796   -0.06615
 38 Cu   -0.08037    0.13309   -0.12427
 39 Cu    0.01803    0.10887   -0.07251
 40 Cu   -0.09544   -0.01055   -0.07479
 41 Cu    0.00836    0.09531   -0.00971
 42 Cu    0.09506   -0.01698    0.08668
 43 Cu    0.06618   -0.03507    0.01820
 44 Cu    0.18802   -0.03491   -0.13904
 45 Cu   -0.07799    0.00354    0.28593
 46 Cu    0.01736    0.07148    0.26945
 47 Cu    0.19652   -0.05898    0.19141
 48 Cu   -0.05287   -0.13686   -0.06302
 49 Cu   -0.12448   -0.03247   -0.35282
 50 Cu   -0.03774    0.01735    0.06769
 51 Cu    0.00446   -0.04729    0.02015
 52 Cu    0.06792   -0.04899   -0.08954
 53 Cu   -0.00416    0.19508    0.14074
 54 Cl    0.03314   -0.27155    0.05883
 55 Cl   -0.26314   -0.01961    0.04117
 56 Cl   -0.09939    0.01402   -0.08450
 57 Cl    1.09161   -0.62442    0.02168
 58 Cl   -0.81969    0.34331   -0.30253
 59 Cl    0.57104   -0.47616   -0.21216
 60 Cl    0.11036    0.04533   -0.00314
 61 Cl    0.03243   -0.14164   -0.21478
 62 Cl   -0.29609    0.11806    0.01604
 63 Cl   -0.26271   -0.05560    0.02364
 64 Cl   -0.20973   -0.13782    0.12583
 65 Cl    0.31569    0.06528    0.30537
 66 Cl    0.02896    0.12321    0.37259
 67 Cl   -0.28527    0.33176    0.39285

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.849179    0.000882   10.168743    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.274137    2.329904    9.792566    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.216647   -0.007523   10.056328    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.616234    2.260804    9.911884    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.919926    3.042701   11.972343    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.543500    0.774147   12.123120    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.473126    3.009103   12.182352    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.151398    0.800279   12.243171    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.495123    1.520369   14.360520    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.852811    3.765673   14.312974    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.865171    1.559717   14.283608    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204597    3.811988   14.236940    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.900506    0.032784   16.388392    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.158999    2.317303   16.426902    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275709   -0.006538   16.352835    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.552473    2.322182   16.399993    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.813154    3.089697   18.528070    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.527465    0.772528   18.382807    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.492717    2.986081   18.571497    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.256137    0.756247   18.555240    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.540941    1.496104   20.826964    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.729299    3.862479   20.659259    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.756405    1.482223   20.407777    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.063644    3.692379   20.667215    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.411043    4.582329   10.171311    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.807195    4.563069    9.659416    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.147740    5.312194   12.133410    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.793949    5.301631   12.269664    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134758    6.063220   14.335553    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.505939    6.069600   14.260199    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.527250    4.560948   16.410767    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874783    4.567105   16.392221    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.184303    5.222374   18.453338    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.872197    5.350843   18.537818    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.193570    6.130692   21.060919    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.548572    6.132090   20.409730    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.457450    0.053448   10.246112    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.804964    2.416976   10.081485    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.166051    3.000528   12.191448    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.805573    0.802255   12.241509    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.144771    1.522439   14.308188    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.457715    3.781560   14.275077    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.478515    0.002504   16.421243    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.798472    2.297885   16.424477    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.056126    3.083804   18.595816    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810432    0.728235   18.435683    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.057437    1.486961   20.482482    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.373861    3.860420   21.416234    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.136403    4.646633   10.204201    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.460936    5.308063   12.244042    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.757049    6.061413   14.283757    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.136102    4.556149   16.440383    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.347830    5.259213   18.664427    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.804640    5.909197   20.476299    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.611425    2.740757   22.457326    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.466671    4.191560    7.990765    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.870257    4.183048   23.856296    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.737484    0.304647    5.440509    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.895850    6.061681    5.890049    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.997332    0.266900   25.156994    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.151600    5.060327   22.317503    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.581012    0.740543    8.390167    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.853625    4.581501    7.204971    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.182211   -0.032683   22.439724    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.743889    2.001054   22.379525    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.236313    3.435761    8.250859    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.011913    1.151458    8.217284    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.550492    5.800558   24.524228    ( 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 22:33:09 -4596.029416  -1.85
iter:   2 22:34:01 -4600.471536  -2.25  -2.02
iter:   3 22:35:04 -4595.490375  -2.40  -1.83
iter:   4 22:35:49 -4594.381164  -3.14  -2.16
iter:   5 22:36:36 -4594.247334  -4.65  -2.37
iter:   6 22:37:37 -4594.038324c -3.54  -2.44
iter:   7 22:38:45 -4594.139738c -4.01  -2.67
iter:   8 22:39:58 -4594.132573c -4.13  -2.55
iter:   9 22:40:52 -4594.070857c -3.62  -2.58
iter:  10 22:41:49 -4594.103239c -4.32  -2.63
iter:  11 22:42:44 -4593.999153c -4.18  -2.63
iter:  12 22:43:34 -4593.986113c -4.58  -2.96
iter:  13 22:44:21 -4593.989631c -5.03  -3.13
iter:  14 22:45:07 -4593.973219c -4.92  -3.06
iter:  15 22:45:57 -4593.974139c -4.97  -3.29
iter:  16 22:46:51 -4593.976689c -5.94  -3.24
iter:  17 22:47:48 -4593.972065c -5.98  -3.23
iter:  18 22:48:39 -4593.990975c -5.09  -3.36
iter:  19 22:49:41 -4593.970961c -5.35  -3.10
iter:  20 22:50:47 -4593.968683c -6.27  -3.82
iter:  21 22:51:46 -4593.968997c -7.09  -3.92
iter:  22 22:52:43 -4593.968727c -6.45  -4.04c
iter:  23 22:53:45 -4593.969455c -6.85  -4.10c
iter:  24 22:54:48 -4593.968677c -7.00  -4.18c
iter:  25 22:56:09 -4593.968784c -7.74c -4.25c

Converged after 25 iterations.

Dipole moment: (-18.231185, -22.604444, 0.209035) |e|*Ang

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

Kinetic:       +530.309949
Potential:     -553.699989
External:        +0.000000
XC:            -4569.715849
Entropy (-ST):   -0.648300
Local:           -0.538744
--------------------------
Free energy:   -4594.292933
Extrapolated:  -4593.968784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.36029    1.32802
  0   345      0.47715    0.76099
  0   346      0.52529    0.55025
  0   347      0.59374    0.32133

  1   344      0.10306    1.92560
  1   345      0.22903    1.76029
  1   346      0.36059    1.32668
  1   347      0.41967    1.04367


Fermi level: 0.42841

No gap

Forces in eV/Ang:
  0 Cu    0.07586   -0.18652   -0.07422
  1 Cu   -0.13537    0.10146    0.15908
  2 Cu    0.03386    0.14064    0.02195
  3 Cu   -0.22668    0.03487    0.01619
  4 Cu   -0.09848    0.14210    0.07885
  5 Cu   -0.05015    0.06189    0.16123
  6 Cu    0.14180   -0.01004   -0.09812
  7 Cu    0.12525   -0.07206   -0.09859
  8 Cu   -0.00357    0.08872   -0.12161
  9 Cu   -0.10980    0.09289   -0.05380
 10 Cu    0.07879   -0.03507   -0.10700
 11 Cu   -0.00810   -0.07534    0.15907
 12 Cu   -0.05664    0.01048    0.00603
 13 Cu    0.06606   -0.02180    0.01190
 14 Cu   -0.05967    0.04081    0.01095
 15 Cu   -0.01572   -0.03908    0.03566
 16 Cu   -0.01001   -0.05343   -0.01629
 17 Cu    0.06688    0.05128    0.19074
 18 Cu   -0.04393    0.07777    0.07253
 19 Cu   -0.15591    0.00432    0.03598
 20 Cu    0.01620    0.38285   -0.55334
 21 Cu    0.19212    0.23314   -0.13588
 22 Cu    0.10093    0.16851    0.33291
 23 Cu    0.07980    0.11779   -0.04888
 24 Cu    0.18767    0.09084   -0.05817
 25 Cu    0.12262    0.11104   -0.22558
 26 Cu   -0.03743    0.03267    0.01684
 27 Cu    0.10773   -0.04993   -0.38705
 28 Cu   -0.05175   -0.06804   -0.06709
 29 Cu    0.03509   -0.02683    0.13566
 30 Cu   -0.00907   -0.07194   -0.03901
 31 Cu   -0.05590   -0.02299   -0.02858
 32 Cu    0.03940    0.06197    0.02097
 33 Cu   -0.12425   -0.13156   -0.09754
 34 Cu   -0.36353   -0.26986   -0.47011
 35 Cu   -0.08043   -0.04543    0.25038
 36 Cu   -0.09453   -0.13185   -0.06910
 37 Cu    0.20048   -0.18380   -0.08213
 38 Cu   -0.07265    0.12291   -0.11450
 39 Cu    0.03101    0.10678   -0.06307
 40 Cu   -0.09187    0.01905   -0.01710
 41 Cu   -0.01408    0.09269   -0.02501
 42 Cu    0.10434   -0.02347    0.09175
 43 Cu    0.05478   -0.05282    0.01548
 44 Cu    0.18339   -0.08106   -0.15916
 45 Cu   -0.07454    0.01266    0.29253
 46 Cu    0.10485    0.06321    0.28826
 47 Cu    0.32140   -0.03633    0.12631
 48 Cu   -0.07400   -0.13950   -0.05476
 49 Cu   -0.13868   -0.05524   -0.33811
 50 Cu   -0.06655    0.01566    0.08566
 51 Cu   -0.02175   -0.03857    0.00256
 52 Cu    0.10032   -0.01651   -0.11995
 53 Cu    0.00691    0.16448    0.17501
 54 Cl   -0.07966   -0.36094    0.05291
 55 Cl   -0.24727   -0.03615    0.10559
 56 Cl   -0.11183   -0.00117    0.00226
 57 Cl    1.67233   -0.88089    0.11401
 58 Cl   -1.44676    0.59721   -0.51188
 59 Cl    0.66524   -0.52517   -0.31168
 60 Cl    0.04798   -0.01302    0.25207
 61 Cl    0.02515   -0.11922   -0.35276
 62 Cl   -0.30389    0.16933    0.06816
 63 Cl   -0.12996   -0.05122    0.24602
 64 Cl   -0.23366   -0.08333    0.19941
 65 Cl    0.32738    0.00140    0.26795
 66 Cl    0.02276    0.16526    0.29474
 67 Cl   -0.43070    0.42905    0.46045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.858024    0.016608   10.167780    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.275176    2.335662    9.771234    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.215444   -0.003499   10.085721    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.617550    2.262486    9.900089    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.918885    3.047465   11.943515    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.535836    0.777508   12.118000    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.468286    3.007325   12.196039    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.150706    0.796725   12.253087    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.491573    1.521883   14.364145    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.854860    3.764399   14.321453    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.859445    1.564335   14.276102    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201481    3.813644   14.226404    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898181    0.037782   16.385210    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.153385    2.327091   16.429354    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277152   -0.004543   16.340928    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.547570    2.329142   16.396928    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.807013    3.096822   18.530051    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.515868    0.774271   18.359882    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.495436    2.976138   18.583442    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.260994    0.749129   18.547469    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.528961    1.493259   20.821849    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.741855    3.841604   20.686354    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.750904    1.474271   20.395730    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.060326    3.698318   20.669724    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.403095    4.584997   10.203845    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.797592    4.567813    9.598318    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.134344    5.311196   12.144465    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.793441    5.302802   12.276765    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132040    6.064193   14.345440    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504770    6.073661   14.254071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.527658    4.557787   16.402689    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.871821    4.565477   16.380657    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.180992    5.211415   18.419418    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.878376    5.341987   18.532854    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.197924    6.126710   21.087777    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.545685    6.131972   20.365454    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.464082    0.063359   10.266183    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.791643    2.418704   10.091139    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.165155    3.007454   12.188187    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.801055    0.809970   12.250316    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143395    1.523167   14.297382    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.460984    3.783849   14.269813    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.476806    0.006918   16.417032    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.799201    2.302421   16.425891    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.052985    3.091324   18.600501    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810457    0.724747   18.422391    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.035449    1.495784   20.470407    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.380266    3.863470   21.503505    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.140419    4.655484   10.211191    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.458705    5.313968   12.246762    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.757450    6.064558   14.281375    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.139700    4.556606   16.441287    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.338158    5.252503   18.653316    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.810562    5.905552   20.432866    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.657829    2.722999   22.497326    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.462516    4.258409    8.013758    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.941610    4.195130   23.886759    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.885589    0.202995    5.352577    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.818124    6.097289    5.799806    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.976079    0.252695   25.349192    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.216583    5.094743   22.286297    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.604495    0.710839    8.406373    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.814189    4.525069    7.127866    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.107201   -0.063539   22.384640    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.729311    2.003045   22.370606    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.227968    3.448949    8.258115    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.021435    1.147006    8.216605    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.536565    5.813104   24.664904    ( 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 22:57:54 -4598.519155  -1.82
iter:   2 22:59:19 -4610.343168  -1.80  -1.88
iter:   3 23:00:27 -4600.947165  -1.82  -1.66
iter:   4 23:01:23 -4595.725580  -2.38  -1.86
iter:   5 23:02:18 -4594.932733  -3.76  -2.19
iter:   6 23:03:13 -4594.645162  -3.62  -2.35
iter:   7 23:04:09 -4594.616878c -3.36  -2.47
iter:   8 23:05:13 -4594.584017c -4.53  -2.51
iter:   9 23:06:05 -4594.484392c -3.52  -2.54
iter:  10 23:07:02 -4594.552786c -4.29  -2.69
iter:  11 23:08:10 -4594.486797c -3.84  -2.61
iter:  12 23:09:42 -4594.412372c -4.25  -2.71
iter:  13 23:10:59 -4594.400337c -4.64  -3.02
iter:  14 23:11:54 -4594.396845c -5.09  -3.15
iter:  15 23:12:51 -4594.396732c -5.04  -3.32
iter:  16 23:13:53 -4594.393504c -5.96  -3.18
iter:  17 23:15:03 -4594.391653c -5.37  -3.36
iter:  18 23:16:14 -4594.394191c -5.73  -3.63
iter:  19 23:17:15 -4594.393950c -6.51  -3.44
iter:  20 23:18:26 -4594.393713c -5.97  -3.52
iter:  21 23:19:48 -4594.392528c -6.27  -3.90
iter:  22 23:20:53 -4594.393241c -6.73  -4.11c
iter:  23 23:21:49 -4594.392933c -6.48  -4.09c
iter:  24 23:22:51 -4594.392846c -6.86  -4.06c
iter:  25 23:23:42 -4594.393254c -7.30  -4.52c
iter:  26 23:24:33 -4594.393228c -7.42c -4.63c

Converged after 26 iterations.

Dipole moment: (-16.123857, -20.563432, -0.213731) |e|*Ang

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

Kinetic:       +536.751645
Potential:     -558.971014
External:        +0.000000
XC:            -4571.315798
Entropy (-ST):   -0.623659
Local:           -0.546232
--------------------------
Free energy:   -4594.705057
Extrapolated:  -4594.393228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49590    1.31417
  0   345      0.60972    0.76077
  0   346      0.65171    0.57493
  0   347      0.72348    0.32890

  1   344      0.21870    1.93679
  1   345      0.34676    1.78978
  1   346      0.49622    1.31271
  1   347      0.55509    1.02919


Fermi level: 0.56093

No gap

Forces in eV/Ang:
  0 Cu    0.04651   -0.28400    0.02940
  1 Cu   -0.10677    0.15750    0.22083
  2 Cu    0.06462    0.09989   -0.00110
  3 Cu   -0.27927    0.05753    0.05377
  4 Cu   -0.09425    0.13521    0.11490
  5 Cu    0.00790    0.06521    0.18232
  6 Cu    0.15061   -0.01052   -0.13766
  7 Cu    0.08912   -0.04567   -0.11618
  8 Cu   -0.00806    0.09984   -0.10276
  9 Cu   -0.10646    0.10215   -0.10373
 10 Cu    0.09307   -0.03318   -0.07915
 11 Cu   -0.01394   -0.08636    0.21195
 12 Cu   -0.04947   -0.00248   -0.01010
 13 Cu    0.08577   -0.05411    0.00201
 14 Cu   -0.08647    0.03577   -0.01898
 15 Cu   -0.00629   -0.05133    0.00424
 16 Cu    0.00651   -0.10244   -0.02783
 17 Cu    0.12559    0.07677    0.27690
 18 Cu   -0.05464    0.12094    0.06404
 19 Cu   -0.21784    0.02191    0.04928
 20 Cu   -0.00282    0.52507   -0.69420
 21 Cu    0.18786    0.27006   -0.16377
 22 Cu    0.07781    0.20840    0.29375
 23 Cu    0.09280    0.09363   -0.05595
 24 Cu    0.19879    0.08033   -0.13421
 25 Cu    0.16572    0.10776   -0.24855
 26 Cu   -0.01673    0.05870    0.03227
 27 Cu    0.10911   -0.03745   -0.39793
 28 Cu   -0.04663   -0.07617   -0.11178
 29 Cu    0.04102   -0.03489    0.15742
 30 Cu    0.01020   -0.05984   -0.05164
 31 Cu   -0.06395   -0.00434   -0.04917
 32 Cu    0.06469    0.08090    0.09238
 33 Cu   -0.16029   -0.12616   -0.13437
 34 Cu   -0.59165   -0.37344   -0.69281
 35 Cu   -0.10529   -0.02343    0.23686
 36 Cu   -0.13391   -0.15242   -0.09670
 37 Cu    0.24728   -0.15057   -0.08971
 38 Cu   -0.06295    0.11344   -0.10459
 39 Cu    0.04294    0.10394   -0.05518
 40 Cu   -0.08664    0.04884    0.03803
 41 Cu   -0.03750    0.08989   -0.04420
 42 Cu    0.11730   -0.03035    0.08883
 43 Cu    0.04417   -0.07211    0.00575
 44 Cu    0.17947   -0.12884   -0.18707
 45 Cu   -0.07542    0.02534    0.29192
 46 Cu    0.18742    0.04525    0.31810
 47 Cu    0.46401    0.00626    0.03603
 48 Cu   -0.09088   -0.13833   -0.04594
 49 Cu   -0.15366   -0.07977   -0.31514
 50 Cu   -0.09598    0.01476    0.10539
 51 Cu   -0.04803   -0.03092   -0.02757
 52 Cu    0.13498    0.01995   -0.15319
 53 Cu    0.02129    0.14149    0.23246
 54 Cl   -0.26496   -0.49849    0.04950
 55 Cl   -0.25848   -0.01757    0.15644
 56 Cl   -0.11612    0.03512    0.09250
 57 Cl    1.73006   -0.86554    0.18630
 58 Cl   -1.58730    0.62779   -0.60930
 59 Cl    0.79066   -0.60976   -0.41533
 60 Cl   -0.02353   -0.07598    0.48262
 61 Cl    0.01115   -0.08780   -0.47933
 62 Cl   -0.22628    0.18264    0.13402
 63 Cl    0.15050   -0.06438    0.58727
 64 Cl   -0.24112   -0.02248    0.25342
 65 Cl    0.30596   -0.07775    0.24543
 66 Cl    0.00754    0.16710    0.13087
 67 Cl   -0.55458    0.50777    0.50648

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.866869    0.032334   10.166817    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.276216    2.341420    9.749903    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.214242    0.000524   10.115114    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.618865    2.264168    9.888294    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.917844    3.052229   11.914688    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.528172    0.780869   12.112880    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.463445    3.005547   12.209726    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.150014    0.793172   12.263002    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.488022    1.523397   14.367769    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.856910    3.763124   14.329933    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.853719    1.568953   14.268597    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198365    3.815300   14.215868    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895856    0.042780   16.382028    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.147772    2.336879   16.431805    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.278596   -0.002548   16.329022    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.542668    2.336103   16.393863    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.800872    3.103946   18.532032    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.504271    0.776015   18.336956    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498155    2.966195   18.595386    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.265851    0.742010   18.539698    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.516981    1.490415   20.816735    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.754411    3.820729   20.713450    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.745402    1.466320   20.383682    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.057007    3.704257   20.672234    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.395147    4.587665   10.236379    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.787990    4.572557    9.537221    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.120948    5.310198   12.155520    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.792934    5.303973   12.283866    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129322    6.065166   14.355327    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.503600    6.077721   14.247944    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.528065    4.554626   16.394611    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.868859    4.563849   16.369093    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.177681    5.200456   18.385498    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.884554    5.333131   18.527891    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.202278    6.122729   21.114636    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.542798    6.131855   20.321177    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.470715    0.073269   10.286255    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.778322    2.420432   10.100792    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.164258    3.014380   12.184926    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.796538    0.817686   12.259122    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.142020    1.523894   14.286575    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.464253    3.786138   14.264549    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.475097    0.011331   16.412821    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.799931    2.306956   16.427305    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.049844    3.098843   18.605186    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810483    0.721259   18.409099    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.013461    1.504607   20.458333    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.386671    3.866520   21.590776    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.144434    4.664335   10.218181    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.456473    5.319872   12.249482    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.757851    6.067702   14.278994    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.143297    4.557063   16.442190    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.328486    5.245793   18.642204    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.816485    5.901908   20.389432    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.704234    2.705240   22.537326    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.458362    4.325258    8.036751    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.012964    4.207212   23.917221    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.033693    0.101343    5.264646    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.740399    6.132897    5.709564    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.954827    0.238490   25.541391    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.281565    5.129158   22.255091    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.627978    0.681136    8.422578    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.774754    4.468637    7.050760    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.032190   -0.094395   22.329557    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.714733    2.005036   22.361686    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.219623    3.462138    8.265371    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.030958    1.142554    8.215926    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.522638    5.825651   24.805580    ( 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 23:25:54 -4599.616362  -1.77
iter:   2 23:26:45 -4607.976447  -1.76  -1.87
iter:   3 23:27:50 -4601.422660  -1.79  -1.67
iter:   4 23:28:51 -4595.778043  -2.35  -1.83
iter:   5 23:29:55 -4594.923962  -3.68  -2.20
iter:   6 23:30:57 -4594.625391  -3.44  -2.38
iter:   7 23:31:56 -4594.625886c -3.50  -2.52
iter:   8 23:32:49 -4594.561024c -4.69  -2.52
iter:   9 23:33:44 -4594.605031c -3.39  -2.58
iter:  10 23:34:43 -4594.679181c -4.11  -2.62
iter:  11 23:35:52 -4594.464681c -3.77  -2.53
iter:  12 23:37:09 -4594.438140c -4.56  -2.94
iter:  13 23:38:22 -4594.434749c -5.05  -3.17
iter:  14 23:39:33 -4594.434382c -5.08  -3.21
iter:  15 23:40:27 -4594.430613c -5.52  -3.31
iter:  16 23:41:23 -4594.433474c -5.32  -3.36
iter:  17 23:42:38 -4594.432016c -5.22  -3.45
iter:  18 23:43:46 -4594.430219c -6.15  -3.56
iter:  19 23:44:41 -4594.430457c -6.44  -3.95
iter:  20 23:45:41 -4594.430320c -6.00  -3.83
iter:  21 23:46:37 -4594.430548c -6.64  -3.90
iter:  22 23:47:31 -4594.430364c -7.01  -4.33c
iter:  23 23:48:32 -4594.430622c -6.49  -4.39c
iter:  24 23:49:33 -4594.430508c -7.64c -4.48c

Converged after 24 iterations.

Dipole moment: (-12.907046, -15.012123, -0.369827) |e|*Ang

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

Kinetic:       +548.848320
Potential:     -568.557532
External:        +0.000000
XC:            -4573.877169
Entropy (-ST):   -0.623500
Local:           -0.532377
--------------------------
Free energy:   -4594.742258
Extrapolated:  -4594.430508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.54523    1.32822
  0   345      0.65807    0.78031
  0   346      0.69960    0.59386
  0   347      0.77509    0.33128

  1   344      0.26347    1.94133
  1   345      0.38978    1.80691
  1   346      0.54941    1.30948
  1   347      0.60375    1.04820


Fermi level: 0.61340

No gap

Forces in eV/Ang:
  0 Cu    0.01990   -0.36950    0.11661
  1 Cu   -0.08465    0.20882    0.26539
  2 Cu    0.08734    0.06073   -0.04915
  3 Cu   -0.32457    0.07836    0.06650
  4 Cu   -0.08700    0.12883    0.15608
  5 Cu    0.07277    0.06990    0.21415
  6 Cu    0.16307   -0.01002   -0.17810
  7 Cu    0.05217   -0.02283   -0.13165
  8 Cu   -0.01336    0.11197   -0.08145
  9 Cu   -0.10208    0.11144   -0.15302
 10 Cu    0.10746   -0.03298   -0.04673
 11 Cu   -0.02004   -0.09867    0.27542
 12 Cu   -0.04172   -0.01415   -0.01808
 13 Cu    0.10527   -0.08851    0.00087
 14 Cu   -0.11334    0.03146   -0.04144
 15 Cu    0.00534   -0.06479   -0.02290
 16 Cu    0.02270   -0.15442   -0.03579
 17 Cu    0.18585    0.10650    0.36606
 18 Cu   -0.06653    0.16635    0.05663
 19 Cu   -0.27978    0.04085    0.06263
 20 Cu   -0.01948    0.68220   -0.84027
 21 Cu    0.18370    0.29906   -0.19949
 22 Cu    0.05316    0.24814    0.25511
 23 Cu    0.10588    0.06593   -0.06426
 24 Cu    0.20798    0.06055   -0.22966
 25 Cu    0.20716    0.10241   -0.29254
 26 Cu    0.00741    0.08645    0.05280
 27 Cu    0.11343   -0.02566   -0.40585
 28 Cu   -0.04341   -0.08544   -0.15460
 29 Cu    0.04831   -0.04256    0.18423
 30 Cu    0.03264   -0.04715   -0.06163
 31 Cu   -0.07415    0.01298   -0.06539
 32 Cu    0.09443    0.10283    0.17575
 33 Cu   -0.19753   -0.11864   -0.18267
 34 Cu   -1.05432   -0.55909   -1.05952
 35 Cu   -0.15488   -0.00148    0.23590
 36 Cu   -0.17242   -0.16491   -0.15131
 37 Cu    0.30074   -0.12344   -0.10595
 38 Cu   -0.05368    0.10425   -0.09255
 39 Cu    0.05510    0.10212   -0.04566
 40 Cu   -0.07980    0.07937    0.09838
 41 Cu   -0.06350    0.08654   -0.05881
 42 Cu    0.12936   -0.03758    0.09244
 43 Cu    0.03286   -0.09081    0.00525
 44 Cu    0.17753   -0.18329   -0.21347
 45 Cu   -0.07664    0.04109    0.29082
 46 Cu    0.27480    0.01978    0.35067
 47 Cu    0.61612    0.06208   -0.06837
 48 Cu   -0.10094   -0.14485   -0.05168
 49 Cu   -0.17248   -0.10406   -0.28652
 50 Cu   -0.12684    0.01452    0.13094
 51 Cu   -0.07647   -0.02369   -0.05312
 52 Cu    0.17521    0.05946   -0.19011
 53 Cu    0.03712    0.13260    0.31058
 54 Cl   -0.45622   -0.63624    0.04022
 55 Cl   -0.32344    0.01767    0.15979
 56 Cl   -0.10139    0.06842    0.15340
 57 Cl   -0.46417    0.13959   -0.25812
 58 Cl    0.53006   -0.30456   -0.13044
 59 Cl    0.91493   -0.68465   -0.51925
 60 Cl   -0.07370   -0.13687    0.70404
 61 Cl   -0.01069   -0.07286   -0.59263
 62 Cl   -0.07704    0.17827    0.23030
 63 Cl    0.66363   -0.04945    1.09039
 64 Cl   -0.25163    0.04561    0.28935
 65 Cl    0.26627   -0.13435    0.22918
 66 Cl   -0.01022    0.12940   -0.07175
 67 Cl   -0.69397    0.59234    0.54777

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.861896    0.023493   10.167358    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.275632    2.338183    9.761896    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.214918   -0.001738   10.098588    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.618126    2.263222    9.894926    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.918429    3.049551   11.930896    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.532481    0.778979   12.115759    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.466166    3.006547   12.202031    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.150403    0.795170   12.257427    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.490018    1.522546   14.365731    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.855757    3.763841   14.325165    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.856938    1.566356   14.272817    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200117    3.814369   14.221792    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897163    0.039970   16.383817    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.150928    2.331376   16.430427    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277784   -0.003670   16.335716    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.545424    2.332190   16.395587    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.804325    3.099941   18.530918    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.510792    0.775035   18.349845    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.496627    2.971785   18.588671    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.263120    0.746012   18.544067    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.523717    1.492014   20.819610    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.747352    3.832465   20.698216    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.748495    1.470790   20.390456    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.058873    3.700918   20.670823    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.399615    4.586165   10.218088    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.793389    4.569890    9.571572    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.128479    5.310759   12.149305    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.793219    5.303315   12.279873    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130850    6.064619   14.349769    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504258    6.075438   14.251389    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.527836    4.556403   16.399153    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.870524    4.564764   16.375594    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.179543    5.206618   18.404569    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.881081    5.338110   18.530681    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.199830    6.124968   21.099535    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.544421    6.131921   20.346071    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.466986    0.067697   10.274970    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.785812    2.419461   10.095365    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.164762    3.010486   12.186760    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.799078    0.813348   12.254171    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.142793    1.523485   14.292651    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.462415    3.784851   14.267509    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.476058    0.008850   16.415189    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.799521    2.304406   16.426510    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.051610    3.094615   18.602552    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810468    0.723220   18.416572    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.025823    1.499646   20.465121    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.383070    3.864805   21.541710    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.142176    4.659358   10.214251    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.457728    5.316553   12.247953    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.757626    6.065934   14.280333    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.141275    4.556806   16.441682    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.333924    5.249566   18.648452    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.813155    5.903957   20.413852    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.678144    2.715224   22.514837    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.460698    4.287674    8.023824    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.972847    4.200419   23.900094    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.950425    0.158495    5.314083    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.784098    6.112877    5.760301    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.966776    0.246476   25.433332    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.245030    5.109809   22.272636    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.614776    0.697836    8.413467    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.796926    4.500365    7.094111    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.074363   -0.077047   22.360526    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.722929    2.003917   22.366701    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.224315    3.454723    8.261292    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.025604    1.145057    8.216308    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.530468    5.818597   24.726488    ( 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 23:51:06 -4596.503132  -2.08
iter:   2 23:51:58 -4606.575152  -2.05  -2.00
iter:   3 23:52:52 -4595.355846  -2.29  -1.67
iter:   4 23:53:45 -4594.653976  -3.47  -2.30
iter:   5 23:54:48 -4594.570695  -3.85  -2.64
iter:   6 23:55:46 -4594.627289c -3.71  -2.78
iter:   7 23:56:49 -4594.549644c -4.42  -2.66
iter:   8 23:57:48 -4594.538892c -3.87  -2.84
iter:   9 23:58:56 -4594.542950c -4.96  -2.85
iter:  10 00:00:08 -4594.512280c -4.47  -2.84
iter:  11 00:01:25 -4594.512383c -4.93  -3.20
iter:  12 00:02:31 -4594.505738c -4.70  -3.12
iter:  13 00:03:36 -4594.503408c -5.53  -3.44
iter:  14 00:04:31 -4594.503963c -5.28  -3.52
iter:  15 00:05:27 -4594.502434c -5.85  -3.45
iter:  16 00:06:24 -4594.503738c -6.34  -3.80
iter:  17 00:07:27 -4594.502557c -6.33  -3.76
iter:  18 00:08:42 -4594.502489c -6.53  -4.00
iter:  19 00:10:04 -4594.502965c -6.52  -3.85
iter:  20 00:11:06 -4594.502102c -6.66  -4.35c
iter:  21 00:11:56 -4594.502527c -7.55c -4.43c

Converged after 21 iterations.

Dipole moment: (-14.847855, -18.579351, -0.320904) |e|*Ang

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

Kinetic:       +540.793248
Potential:     -562.158191
External:        +0.000000
XC:            -4572.260797
Entropy (-ST):   -0.623145
Local:           -0.565215
--------------------------
Free energy:   -4594.814099
Extrapolated:  -4594.502527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.52779    1.31769
  0   345      0.64090    0.76783
  0   346      0.68214    0.58413
  0   347      0.75554    0.33060

  1   344      0.24759    1.93907
  1   345      0.37591    1.79632
  1   346      0.52977    1.30878
  1   347      0.58640    1.03601


Fermi level: 0.59361

No gap

Forces in eV/Ang:
  0 Cu    0.03320   -0.32403    0.07060
  1 Cu   -0.09572    0.17981    0.24244
  2 Cu    0.07485    0.08317   -0.01974
  3 Cu   -0.30028    0.06487    0.06329
  4 Cu   -0.09122    0.13269    0.13726
  5 Cu    0.03469    0.06727    0.19624
  6 Cu    0.15586   -0.01085   -0.15564
  7 Cu    0.07449   -0.03527   -0.12188
  8 Cu   -0.00965    0.10470   -0.09005
  9 Cu   -0.10454    0.10602   -0.12116
 10 Cu    0.09963   -0.03395   -0.06241
 11 Cu   -0.01688   -0.09130    0.24293
 12 Cu   -0.04630   -0.00774   -0.01274
 13 Cu    0.09597   -0.06950    0.00236
 14 Cu   -0.09916    0.03379   -0.02834
 15 Cu   -0.00164   -0.05824   -0.00686
 16 Cu    0.01464   -0.12422   -0.03100
 17 Cu    0.15268    0.08791    0.31821
 18 Cu   -0.05969    0.14075    0.06200
 19 Cu   -0.24441    0.02929    0.05816
 20 Cu   -0.00809    0.59159   -0.75645
 21 Cu    0.18511    0.28475   -0.18070
 22 Cu    0.06672    0.22516    0.27800
 23 Cu    0.09861    0.08309   -0.05909
 24 Cu    0.20363    0.07255   -0.17413
 25 Cu    0.18592    0.10667   -0.26432
 26 Cu   -0.00583    0.07148    0.04246
 27 Cu    0.11108   -0.03177   -0.40169
 28 Cu   -0.04479   -0.08055   -0.12694
 29 Cu    0.04378   -0.03803    0.17426
 30 Cu    0.01898   -0.05483   -0.05445
 31 Cu   -0.06713    0.00417   -0.05441
 32 Cu    0.07624    0.09194    0.13243
 33 Cu   -0.17530   -0.12236   -0.15336
 34 Cu   -0.76116   -0.44218   -0.83190
 35 Cu   -0.12439   -0.01269    0.23763
 36 Cu   -0.14997   -0.15757   -0.11748
 37 Cu    0.26991   -0.14034   -0.09518
 38 Cu   -0.05801    0.10791   -0.09739
 39 Cu    0.04842    0.10227   -0.04933
 40 Cu   -0.08448    0.06135    0.06973
 41 Cu   -0.04910    0.08895   -0.04715
 42 Cu    0.12351   -0.03264    0.09171
 43 Cu    0.03827   -0.08140    0.00647
 44 Cu    0.17840   -0.15116   -0.19808
 45 Cu   -0.07656    0.03114    0.29314
 46 Cu    0.22586    0.03271    0.33383
 47 Cu    0.53300    0.03030   -0.01067
 48 Cu   -0.09726   -0.14034   -0.04541
 49 Cu   -0.16136   -0.08979   -0.30187
 50 Cu   -0.10966    0.01480    0.12048
 51 Cu   -0.06103   -0.02818   -0.03612
 52 Cu    0.15255    0.03791   -0.16840
 53 Cu    0.02773    0.13580    0.26909
 54 Cl   -0.35181   -0.55863    0.03535
 55 Cl   -0.27661   -0.00841    0.16156
 56 Cl   -0.11397    0.05577    0.11598
 57 Cl    1.17526   -0.59131    0.09774
 58 Cl   -1.06405    0.38733   -0.52104
 59 Cl    0.84237   -0.64155   -0.47357
 60 Cl   -0.05374   -0.10383    0.57138
 61 Cl    0.00338   -0.08034   -0.53461
 62 Cl   -0.16958    0.17121    0.17599
 63 Cl    0.33532   -0.06564    0.77325
 64 Cl   -0.24386    0.00868    0.26374
 65 Cl    0.28578   -0.10075    0.22354
 66 Cl   -0.00049    0.15502    0.05044
 67 Cl   -0.60948    0.54061    0.52226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.874991    0.032640   10.171872    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.275653    2.351291    9.764325    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.219985    0.004612   10.123126    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.612601    2.269795    9.896422    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.914087    3.058619   11.910720    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.525783    0.783226   12.114590    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.465370    3.004396   12.218625    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.155531    0.787224   12.263772    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.487679    1.523879   14.365838    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.855251    3.764867   14.334781    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.852739    1.568203   14.260529    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.194878    3.813933   14.216580    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.892255    0.045209   16.379384    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.147297    2.337817   16.429365    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277455   -0.000868   16.327813    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.543018    2.334636   16.390079    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.803961    3.102647   18.535910    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.500147    0.776204   18.342530    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498113    2.964475   18.597337    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.260708    0.737390   18.530540    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.501099    1.501448   20.788238    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.771558    3.817236   20.704171    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.747319    1.463804   20.389385    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.065831    3.721512   20.677774    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.400800    4.583818   10.246161    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.791510    4.580428    9.512810    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.116861    5.310953   12.165494    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.795738    5.305762   12.282976    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127347    6.063426   14.359524    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.502624    6.078886   14.248760    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.525822    4.551068   16.388183    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.866671    4.561328   16.363350    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.176512    5.200923   18.379175    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.879962    5.325339   18.517351    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.182064    6.107248   21.089270    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.534407    6.127925   20.326360    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.476088    0.078716   10.270790    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.771602    2.405046   10.093405    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.158881    3.021297   12.183704    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.795390    0.821117   12.252017    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.138518    1.524427   14.280177    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.462991    3.789163   14.262086    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.478330    0.012633   16.411942    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.802538    2.305559   16.428033    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.058343    3.094526   18.598815    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809258    0.721554   18.413530    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.009344    1.511231   20.469591    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.406388    3.866445   21.608616    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.146915    4.669408   10.225143    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.452841    5.324697   12.244156    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.755906    6.069844   14.278455    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.144725    4.556266   16.442162    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.331508    5.244508   18.629724    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.812051    5.916022   20.396761    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.696001    2.688490   22.550798    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.444070    4.337208    8.044862    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.030087    4.197476   23.920941    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.106410    0.057703    5.239857    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.689944    6.154166    5.672222    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.947406    0.242103   25.575966    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.305106    5.139425   22.267593    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.629318    0.663185    8.396926    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.768521    4.441206    7.037663    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.013478   -0.106874   22.346631    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.716148    2.019971   22.360665    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.218097    3.465908    8.278007    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.030619    1.161091    8.229552    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.531694    5.826691   24.855079    ( 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 00:13:08 -4607.645854  -1.77
iter:   2 00:13:56 -4634.987561  -1.25  -1.67
iter:   3 00:14:56 -4620.229471  -1.23  -1.44
iter:   4 00:15:46 -4596.363060  -2.27  -1.54
iter:   5 00:17:02 -4594.859988  -2.76  -2.12
iter:   6 00:17:57 -4594.588548  -3.53  -2.33
iter:   7 00:18:59 -4594.510092  -3.28  -2.46
iter:   8 00:20:04 -4594.523369c -3.73  -2.51
iter:   9 00:21:16 -4594.443213c -4.42  -2.46
iter:  10 00:22:30 -4594.428144c -5.41  -2.53
iter:  11 00:23:26 -4594.484868c -3.58  -2.54
iter:  12 00:24:18 -4594.372023c -4.03  -2.51
iter:  13 00:25:19 -4594.366145c -4.21  -2.70
iter:  14 00:26:17 -4594.300295c -4.17  -2.69
iter:  15 00:27:09 -4594.297741c -4.75  -3.14
iter:  16 00:28:14 -4594.302953c -5.15  -3.18
iter:  17 00:29:08 -4594.292325c -4.84  -3.10
iter:  18 00:30:02 -4594.293120c -5.92  -3.53
iter:  19 00:31:14 -4594.296994c -5.12  -3.48
iter:  20 00:32:25 -4594.293913c -6.36  -3.45
iter:  21 00:33:45 -4594.293468c -5.70  -3.72
iter:  22 00:34:48 -4594.293199c -6.37  -4.02c
iter:  23 00:35:59 -4594.293500c -6.52  -3.81
iter:  24 00:36:56 -4594.293303c -7.14  -4.26c
iter:  25 00:37:57 -4594.293475c -7.48c -4.31c

Converged after 25 iterations.

Dipole moment: (-11.844186, -11.774379, -0.446303) |e|*Ang

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

Kinetic:       +554.220124
Potential:     -572.650093
External:        +0.000000
XC:            -4575.028498
Entropy (-ST):   -0.630413
Local:           -0.519801
--------------------------
Free energy:   -4594.608682
Extrapolated:  -4594.293475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.55194    1.33822
  0   345      0.66659    0.78233
  0   346      0.70901    0.59193
  0   347      0.78421    0.33079

  1   344      0.27399    1.94044
  1   345      0.39727    1.80944
  1   346      0.55803    1.31095
  1   347      0.60663    1.07844


Fermi level: 0.62235

No gap

Forces in eV/Ang:
  0 Cu   -0.01560   -0.34897    0.10359
  1 Cu   -0.09181    0.18718    0.26810
  2 Cu    0.04413    0.04154   -0.11632
  3 Cu   -0.30768    0.06408    0.07192
  4 Cu   -0.06617    0.11411    0.18910
  5 Cu    0.09571    0.07475    0.21181
  6 Cu    0.14838    0.00038   -0.21653
  7 Cu    0.04473    0.01253   -0.15393
  8 Cu   -0.01071    0.10354   -0.06103
  9 Cu   -0.09482    0.10459   -0.17560
 10 Cu    0.10355   -0.02252   -0.02015
 11 Cu   -0.01841   -0.09452    0.28123
 12 Cu   -0.03913   -0.02144   -0.00460
 13 Cu    0.10610   -0.10020    0.00530
 14 Cu   -0.11255    0.02911   -0.03079
 15 Cu    0.01326   -0.07213   -0.01461
 16 Cu    0.03475   -0.15843   -0.03901
 17 Cu    0.20257    0.09950    0.34735
 18 Cu   -0.06526    0.18545    0.01531
 19 Cu   -0.28863    0.04704    0.08435
 20 Cu    0.02894    0.42365   -0.60347
 21 Cu    0.15689    0.29253   -0.12917
 22 Cu    0.04164    0.24551    0.22777
 23 Cu    0.09561    0.06104   -0.07573
 24 Cu    0.18815    0.09399   -0.21279
 25 Cu    0.20123    0.09188   -0.28017
 26 Cu    0.03539    0.08887    0.00151
 27 Cu    0.08117   -0.01774   -0.35478
 28 Cu   -0.03382   -0.07405   -0.16956
 29 Cu    0.04694   -0.04603    0.17770
 30 Cu    0.03006   -0.03088   -0.03751
 31 Cu   -0.06091    0.02249   -0.04270
 32 Cu    0.07609    0.11465    0.22981
 33 Cu   -0.21272   -0.08781   -0.11015
 34 Cu   -0.82788   -0.45659   -0.96664
 35 Cu   -0.13050    0.00024    0.15381
 36 Cu   -0.17463   -0.17213   -0.12339
 37 Cu    0.33433   -0.07887   -0.10209
 38 Cu   -0.04768    0.06925   -0.08712
 39 Cu    0.05119    0.07960   -0.02862
 40 Cu   -0.07172    0.08480    0.12709
 41 Cu   -0.06836    0.07209   -0.06739
 42 Cu    0.11781   -0.03837    0.08655
 43 Cu    0.01891   -0.09205    0.00573
 44 Cu    0.15146   -0.18930   -0.19191
 45 Cu   -0.07511    0.04945    0.28159
 46 Cu    0.28319    0.00257    0.33670
 47 Cu    0.47557    0.01255   -0.01324
 48 Cu   -0.09602   -0.16428   -0.08968
 49 Cu   -0.13800   -0.09031   -0.25511
 50 Cu   -0.13495    0.01961    0.12675
 51 Cu   -0.08711   -0.02133   -0.07279
 52 Cu    0.19366    0.08251   -0.12760
 53 Cu   -0.00649    0.11370    0.28313
 54 Cl   -0.36907   -0.53747   -0.07336
 55 Cl   -0.25966    0.03632    0.14625
 56 Cl   -0.10944    0.06980    0.20189
 57 Cl   -3.88975    1.59411   -1.14114
 58 Cl    3.93936   -1.73303    0.78147
 59 Cl    0.98693   -0.73127   -0.53138
 60 Cl   -0.06288   -0.14914    0.68615
 61 Cl    0.03409   -0.06512   -0.49291
 62 Cl   -0.06705    0.17372    0.20371
 63 Cl    0.46819    0.07749    0.74055
 64 Cl   -0.19093    0.01784    0.24948
 65 Cl    0.19147   -0.14311    0.18294
 66 Cl   -0.01234    0.05425   -0.17505
 67 Cl   -0.74878    0.61803    0.52684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.866934    0.027012   10.169095    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.275640    2.343226    9.762831    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.216867    0.000705   10.108029    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.616000    2.265751    9.895501    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.916759    3.053040   11.923133    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.529904    0.780613   12.115309    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.465860    3.005719   12.208415    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.152376    0.792113   12.259868    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.489118    1.523059   14.365773    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.855562    3.764236   14.328865    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.855323    1.567067   14.268089    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198101    3.814201   14.219787    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895275    0.041986   16.382112    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.149531    2.333854   16.430018    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277657   -0.002592   16.332675    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.544498    2.333131   16.393468    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.804185    3.100982   18.532838    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.506696    0.775485   18.347031    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.497198    2.968973   18.592005    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.262192    0.742695   18.538863    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.515015    1.495644   20.807540    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.756665    3.826606   20.700507    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.748043    1.468102   20.390044    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.061550    3.708841   20.673497    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.400071    4.585262   10.228889    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.792666    4.573945    9.548963    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.124009    5.310834   12.155534    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.794188    5.304256   12.281067    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129502    6.064160   14.353522    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.503629    6.076765   14.250377    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.527061    4.554351   16.394932    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.869042    4.563442   16.370883    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.178377    5.204427   18.394799    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.880650    5.333196   18.525553    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.192995    6.118150   21.095586    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.540568    6.130383   20.338487    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.470488    0.071936   10.273362    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.780344    2.413915   10.094611    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.162499    3.014645   12.185584    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.797659    0.816337   12.253342    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.141148    1.523847   14.287852    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.462637    3.786510   14.265422    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.476932    0.010305   16.413940    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.800682    2.304850   16.427096    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.054200    3.094581   18.601114    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810003    0.722579   18.415402    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.019483    1.504103   20.466841    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.392042    3.865436   21.567452    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143999    4.663225   10.218442    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.455848    5.319686   12.246492    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.756964    6.067438   14.279610    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.142602    4.556598   16.441867    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.332995    5.247620   18.641246    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.812730    5.908599   20.407276    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.685014    2.704938   22.528673    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.454300    4.306732    8.031918    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.994870    4.199287   23.908115    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.010439    0.119715    5.285525    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.747873    6.128763    5.726413    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.959323    0.244793   25.488209    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.268144    5.121203   22.270696    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.620371    0.684504    8.407103    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.785997    4.477604    7.072393    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.050938   -0.088523   22.355180    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.720320    2.010094   22.364379    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.221923    3.459026    8.267723    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.027534    1.151226    8.221403    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.530940    5.821711   24.775963    ( 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 00:39:25 -4598.169953  -1.93
iter:   2 00:40:27 -4615.660536  -1.78  -1.88
iter:   3 00:41:28 -4596.505572  -1.98  -1.52
iter:   4 00:42:26 -4594.883403  -3.10  -2.16
iter:   5 00:43:21 -4594.860629  -3.60  -2.53
iter:   6 00:44:21 -4594.752591c -3.60  -2.53
iter:   7 00:45:14 -4594.817873c -4.03  -2.64
iter:   8 00:46:18 -4594.834028c -3.44  -2.54
iter:   9 00:47:21 -4594.642784c -3.68  -2.62
iter:  10 00:48:14 -4594.619468c -4.50  -2.98
iter:  11 00:49:19 -4594.632276c -4.30  -3.09
iter:  12 00:50:29 -4594.605935c -4.39  -3.11
iter:  13 00:51:39 -4594.604830c -5.53  -3.34
iter:  14 00:52:37 -4594.605952c -6.05  -3.51
iter:  15 00:53:42 -4594.605326c -5.21  -3.57
iter:  16 00:54:50 -4594.605471c -5.62  -3.45
iter:  17 00:55:47 -4594.604549c -6.38  -3.83
iter:  18 00:56:42 -4594.604543c -6.31  -4.00
iter:  19 00:57:44 -4594.604962c -6.04  -4.08c
iter:  20 00:58:39 -4594.604751c -7.03  -4.27c
iter:  21 00:59:31 -4594.604539c -7.39  -4.49c
iter:  22 01:00:47 -4594.604852c -7.53c -4.48c

Converged after 22 iterations.

Dipole moment: (-13.776722, -16.313408, -0.377320) |e|*Ang

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

Kinetic:       +544.267222
Potential:     -564.873712
External:        +0.000000
XC:            -4573.114530
Entropy (-ST):   -0.623794
Local:           -0.571934
--------------------------
Free energy:   -4594.916749
Extrapolated:  -4594.604852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.54257    1.31394
  0   345      0.65439    0.76998
  0   346      0.69505    0.58842
  0   347      0.76927    0.33118

  1   344      0.25876    1.94068
  1   345      0.38526    1.80456
  1   346      0.54365    1.30904
  1   347      0.59936    1.04091


Fermi level: 0.60755

No gap

Forces in eV/Ang:
  0 Cu    0.01421   -0.33373    0.08495
  1 Cu   -0.09419    0.18129    0.25392
  2 Cu    0.06394    0.06867   -0.05332
  3 Cu   -0.30330    0.06349    0.06829
  4 Cu   -0.08146    0.12461    0.15777
  5 Cu    0.05715    0.06960    0.20075
  6 Cu    0.15291   -0.00698   -0.17934
  7 Cu    0.06307   -0.01642   -0.13601
  8 Cu   -0.00960    0.10382   -0.08408
  9 Cu   -0.10109    0.10544   -0.14616
 10 Cu    0.10141   -0.02942   -0.04920
 11 Cu   -0.01686   -0.09174    0.25283
 12 Cu   -0.04317   -0.01420   -0.01390
 13 Cu    0.10031   -0.08027   -0.00009
 14 Cu   -0.10423    0.03188   -0.03237
 15 Cu    0.00342   -0.06259   -0.01125
 16 Cu    0.02209   -0.13679   -0.03851
 17 Cu    0.17131    0.09253    0.32812
 18 Cu   -0.06095    0.15659    0.04418
 19 Cu   -0.26078    0.03649    0.06597
 20 Cu    0.00651    0.52398   -0.69551
 21 Cu    0.17430    0.28782   -0.15822
 22 Cu    0.06024    0.23389    0.25983
 23 Cu    0.09864    0.07325   -0.06414
 24 Cu    0.19917    0.08161   -0.18770
 25 Cu    0.19194    0.09954   -0.26745
 26 Cu    0.01029    0.07852    0.02744
 27 Cu    0.09952   -0.02665   -0.38427
 28 Cu   -0.03979   -0.07768   -0.14856
 29 Cu    0.04443   -0.04162    0.17009
 30 Cu    0.02334   -0.04540   -0.05057
 31 Cu   -0.06542    0.01137   -0.05334
 32 Cu    0.07457    0.10084    0.16668
 33 Cu   -0.18891   -0.10957   -0.13816
 34 Cu   -0.77970   -0.44354   -0.87838
 35 Cu   -0.12406   -0.00850    0.20525
 36 Cu   -0.16104   -0.16185   -0.11556
 37 Cu    0.29470   -0.11644   -0.09579
 38 Cu   -0.05461    0.09267   -0.09476
 39 Cu    0.04952    0.09316   -0.04339
 40 Cu   -0.07972    0.07054    0.08655
 41 Cu   -0.05642    0.08263   -0.05871
 42 Cu    0.12165   -0.03597    0.08704
 43 Cu    0.03146   -0.08552    0.00189
 44 Cu    0.16707   -0.16529   -0.19936
 45 Cu   -0.07590    0.03880    0.28764
 46 Cu    0.24621    0.02226    0.33310
 47 Cu    0.51172    0.02687   -0.01063
 48 Cu   -0.09887   -0.14944   -0.06011
 49 Cu   -0.15299   -0.09005   -0.28329
 50 Cu   -0.11917    0.01651    0.11775
 51 Cu   -0.07000   -0.02518   -0.05339
 52 Cu    0.16801    0.05454   -0.15552
 53 Cu    0.01356    0.12686    0.27288
 54 Cl   -0.37482   -0.55731   -0.00292
 55 Cl   -0.28187    0.00767    0.16263
 56 Cl   -0.11407    0.06159    0.15088
 57 Cl    0.07364   -0.09464   -0.11494
 58 Cl   -0.00174   -0.07613   -0.24884
 59 Cl    0.90085   -0.67842   -0.49727
 60 Cl   -0.05507   -0.12077    0.61959
 61 Cl    0.01568   -0.06685   -0.51047
 62 Cl   -0.11247    0.16546    0.20567
 63 Cl    0.38472   -0.01104    0.76251
 64 Cl   -0.22210    0.00568    0.26082
 65 Cl    0.24978   -0.11581    0.20551
 66 Cl   -0.00817    0.11816   -0.02451
 67 Cl   -0.67434    0.57733    0.52334

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.890821    0.006299   10.160897    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.254666    2.369888    9.853796    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.235917    0.027577   10.096760    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585417    2.278885    9.955558    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899284    3.083108   11.960210    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.521032    0.788881   12.142830    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.490981    3.006944   12.208641    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.191305    0.767058   12.237561    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.494347    1.528412   14.333729    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.834632    3.781126   14.334459    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.865962    1.553196   14.235056    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.191465    3.802392   14.244085    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.880388    0.047548   16.382771    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.159900    2.324182   16.421424    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270315    0.006327   16.359049    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.551510    2.314011   16.393710    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.818421    3.089502   18.545421    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.506703    0.775179   18.407469    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.491153    2.976479   18.585323    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.234234    0.736825   18.522583    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.491864    1.546611   20.705731    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.819504    3.857309   20.623270    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.774333    1.479088   20.464432    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.097161    3.771716   20.678096    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.445669    4.576971   10.203778    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.825628    4.603281    9.545151    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.126336    5.313597   12.167830    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812164    5.301673   12.232648    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.120811    6.052266   14.350774    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504882    6.072819   14.268162    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.512948    4.537819   16.385362    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.862187    4.550428   16.371830    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.176803    5.230211   18.419422    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.851287    5.315098   18.485714    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.110029    6.065576   20.949096    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511311    6.119892   20.450135    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.471877    0.063133   10.189429    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.785966    2.337347   10.055106    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.136366    3.042026   12.174561    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.801278    0.825200   12.206066    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.122037    1.521307   14.268769    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.456017    3.802851   14.265938    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.497850    0.007270   16.429957    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815425    2.289803   16.430390    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.105397    3.068328   18.560541    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.796663    0.729937   18.485805    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.039437    1.516400   20.541750    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.449178    3.851716   21.523546    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.140973    4.647105   10.214176    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439878    5.327342   12.192257    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748685    6.071665   14.283735    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.144900    4.547902   16.443120    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.362875    5.246294   18.617519    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.786427    5.979005   20.504897    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.607428    2.669954   22.507754    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.393558    4.243392    8.023129    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.926810    4.146653   23.871558    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.000134    0.123661    5.288643    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.740424    6.138267    5.726192    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.994766    0.248677   25.313032    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.266838    5.099981   22.335441    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.599745    0.656318    8.302968    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.787491    4.477919    7.149882    ( 0.0000,  0.0000,  0.0000)
  63 Cl     6.044489   -0.077558   22.468526    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.744870    2.022870   22.384536    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.265514    3.460846    8.324957    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.019353    1.219499    8.301522    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.578265    5.819118   24.760488    ( 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 01:02:49 -4608.971743  -1.15
iter:   2 01:03:49 -4667.711019  -0.83  -1.58
iter:   3 01:04:44 -4623.614827  -1.03  -1.32
iter:   4 01:05:37 -4597.549404  -2.01  -1.53
iter:   5 01:06:30 -4596.135208  -2.74  -2.09
iter:   6 01:07:23 -4595.963265  -3.43  -2.19
iter:   7 01:08:28 -4595.633995  -2.53  -2.24
iter:   8 01:09:23 -4595.531693  -3.63  -2.33
iter:   9 01:10:20 -4595.328152c -3.74  -2.40
iter:  10 01:11:37 -4595.264744c -3.43  -2.57
iter:  11 01:12:44 -4595.232518c -3.69  -2.63
iter:  12 01:13:43 -4595.222631c -5.13  -2.69
iter:  13 01:14:44 -4595.209900c -4.69  -2.74
iter:  14 01:15:39 -4595.202922c -4.38  -2.83
iter:  15 01:16:45 -4595.205361c -4.46  -3.00
iter:  16 01:17:50 -4595.196580c -4.62  -3.04
iter:  17 01:18:54 -4595.201427c -5.23  -3.21
iter:  18 01:19:59 -4595.191402c -4.97  -3.17
iter:  19 01:21:08 -4595.190112c -5.39  -3.46
iter:  20 01:22:03 -4595.191143c -6.27  -3.58
iter:  21 01:23:07 -4595.190375c -5.56  -3.52
iter:  22 01:24:02 -4595.190755c -6.44  -3.89
iter:  23 01:25:15 -4595.190400c -6.98  -4.09c
iter:  24 01:26:29 -4595.190484c -6.92  -4.09c
iter:  25 01:27:26 -4595.190336c -7.19  -4.20c
iter:  26 01:28:17 -4595.190740c -7.02  -4.33c
iter:  27 01:29:10 -4595.190472c -6.64  -4.31c
iter:  28 01:30:25 -4595.190545c -7.44c -4.56c

Converged after 28 iterations.

Dipole moment: (-14.932250, -17.839651, -0.448903) |e|*Ang

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

Kinetic:       +536.272346
Potential:     -558.389231
External:        +0.000000
XC:            -4572.186941
Entropy (-ST):   -0.633768
Local:           -0.569835
--------------------------
Free energy:   -4595.507428
Extrapolated:  -4595.190545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.55408    1.33166
  0   345      0.67574    0.74233
  0   346      0.71846    0.55597
  0   347      0.78388    0.33355

  1   344      0.28965    1.93113
  1   345      0.41013    1.78735
  1   346      0.54609    1.36670
  1   347      0.60707    1.07955


Fermi level: 0.62301

No gap

Forces in eV/Ang:
  0 Cu   -0.16125   -0.29144    0.27030
  1 Cu    0.03570    0.13954    0.30392
  2 Cu    0.00935   -0.09323   -0.10927
  3 Cu   -0.10245   -0.01215    0.18923
  4 Cu    0.00880    0.00457    0.20909
  5 Cu    0.18440    0.01415    0.00487
  6 Cu   -0.02435    0.07043   -0.22653
  7 Cu   -0.06992    0.14010   -0.16131
  8 Cu   -0.00856    0.00973    0.08909
  9 Cu   -0.01178    0.03649   -0.19217
 10 Cu    0.03666    0.03239    0.07030
 11 Cu   -0.01004   -0.03192    0.10085
 12 Cu    0.00883   -0.04748    0.00076
 13 Cu    0.06282   -0.12740   -0.01614
 14 Cu   -0.07501    0.00209   -0.02510
 15 Cu    0.05216   -0.06774   -0.06388
 16 Cu    0.10706   -0.14800    0.02869
 17 Cu    0.19685    0.00822    0.30668
 18 Cu   -0.01953    0.19557   -0.12832
 19 Cu   -0.25937    0.03163    0.12299
 20 Cu    0.04312   -0.14234    0.05522
 21 Cu    0.06082    0.08217    0.04793
 22 Cu   -0.10497    0.12770   -0.11459
 23 Cu    0.02014   -0.00105   -0.05866
 24 Cu    0.05586    0.15553   -0.00386
 25 Cu    0.13181    0.04542   -0.03752
 26 Cu    0.10191    0.05012   -0.14574
 27 Cu   -0.09705    0.08997   -0.00164
 28 Cu    0.01918    0.00734   -0.14645
 29 Cu    0.02489   -0.04874    0.02263
 30 Cu    0.00804    0.03456    0.06301
 31 Cu    0.01293    0.04405    0.02447
 32 Cu   -0.00706    0.09053    0.27876
 33 Cu   -0.18112    0.01290    0.20541
 34 Cu    0.12749   -0.01367   -0.39046
 35 Cu    0.07150    0.21672   -0.51449
 36 Cu   -0.09314   -0.12817   -0.01618
 37 Cu    0.18279    0.10810   -0.09342
 38 Cu    0.00533   -0.06835    0.01403
 39 Cu    0.01598   -0.04981    0.02682
 40 Cu   -0.00089    0.11154    0.18487
 41 Cu   -0.07944   -0.02549   -0.11827
 42 Cu    0.01247   -0.00199   -0.00733
 43 Cu   -0.05051   -0.07374   -0.01617
 44 Cu   -0.02930   -0.14079    0.01216
 45 Cu   -0.01384    0.07494    0.08265
 46 Cu    0.26038    0.02038    0.06849
 47 Cu    0.08497   -0.02082    0.14799
 48 Cu   -0.08247   -0.01555   -0.03604
 49 Cu    0.06566   -0.03721   -0.02609
 50 Cu   -0.11549    0.01804    0.00942
 51 Cu   -0.08953    0.02217   -0.12781
 52 Cu    0.12064    0.11172    0.10277
 53 Cu   -0.12179   -0.03967    0.04551
 54 Cl   -0.07757   -0.12390   -0.11449
 55 Cl    0.18348   -0.04843    0.12978
 56 Cl   -0.07305    0.01469    0.22732
 57 Cl    0.06502   -0.07933   -0.09403
 58 Cl   -0.01106   -0.05407   -0.18880
 59 Cl    0.72617   -0.51745   -0.23773
 60 Cl   -0.04049   -0.23599    0.75521
 61 Cl    0.14915    0.06195   -0.19896
 62 Cl   -0.22839    0.13294   -0.16972
 63 Cl   -0.21202    0.09846   -0.27585
 64 Cl   -0.02433    0.04038    0.23354
 65 Cl   -0.19078   -0.19733   -0.25783
 66 Cl   -0.01769    0.00954   -0.49141
 67 Cl   -0.57146    0.41322    0.34689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.876570   -0.028053   10.177551    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.245823    2.391986    9.897270    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.233189    0.032601   10.079229    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.571267    2.273478    9.983606    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896696    3.095445   11.991561    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.535450    0.794107   12.156796    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.498790    3.017097   12.172588    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.196338    0.776151   12.210861    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.494396    1.534776   14.329464    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824023    3.792599   14.311716    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.875389    1.552981   14.232811    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.191019    3.794841   14.265174    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.877781    0.045510   16.386229    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.171275    2.309001   16.422507    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.259646    0.010699   16.367250    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.556757    2.303063   16.391989    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.826417    3.074609   18.549561    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.528554    0.777683   18.452467    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.485436    2.998522   18.574249    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.200918    0.742165   18.540323    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.506940    1.551075   20.689732    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.842165    3.876169   20.625804    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.775409    1.505544   20.483903    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.102337    3.778617   20.667198    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.463199    4.594340   10.178960    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.849464    4.614237    9.530936    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.136598    5.321221   12.150144    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808471    5.306006   12.204139    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.119147    6.049043   14.331453    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510262    6.065510   14.277390    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510437    4.535706   16.392754    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.859891    4.551278   16.377792    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.176517    5.248734   18.453616    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.826362    5.316786   18.493310    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.092604    6.049920   20.871527    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510543    6.145069   20.422497    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.455070    0.042732   10.181173    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.814810    2.327430   10.036196    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130746    3.044921   12.168855    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.805182    0.825935   12.202554    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.115138    1.532924   14.283774    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.447486    3.807378   14.254646    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504997    0.005275   16.440318    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814282    2.277974   16.431226    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116220    3.048281   18.550728    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.788143    0.740133   18.524771    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.074664    1.517111   20.564657    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.466902    3.846226   21.552905    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.128237    4.632213   10.205954    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438112    5.320780   12.163317    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.733099    6.074988   14.288442    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135583    4.546819   16.430793    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.382380    5.255313   18.629693    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.771777    5.991652   20.533751    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.619635    2.654926   22.471888    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.404846    4.244257    8.047634    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.890215    4.123219   23.902214    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.008143    0.105108    5.230873    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.732557    6.141438    5.665170    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.049468    0.218371   25.300187    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.267150    5.063492   22.404644    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.626435    0.655517    8.298708    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.732760    4.481430    7.148898    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.992209   -0.067017   22.443432    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.743312    1.992170   22.409432    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.285146    3.445762    8.315732    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.010333    1.227102    8.279738    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.561135    5.859626   24.812891    ( 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 01:32:11 -4602.382103  -1.66
iter:   2 01:33:27 -4616.154986  -1.40  -1.70
iter:   3 01:34:39 -4603.897584  -1.67  -1.64
iter:   4 01:36:02 -4597.776307  -2.17  -1.83
iter:   5 01:37:06 -4596.331660  -3.64  -2.11
iter:   6 01:38:12 -4595.942702  -3.45  -2.32
iter:   7 01:39:06 -4595.616324  -2.90  -2.39
iter:   8 01:39:59 -4595.506581  -3.80  -2.48
iter:   9 01:40:51 -4595.507939c -3.40  -2.69
iter:  10 01:41:42 -4595.474757c -4.65  -2.57
iter:  11 01:42:44 -4595.438002c -4.88  -2.67
iter:  12 01:43:36 -4595.443892c -4.70  -2.80
iter:  13 01:44:34 -4595.428907c -4.20  -2.81
iter:  14 01:45:32 -4595.432813c -4.79  -3.23
iter:  15 01:46:34 -4595.424952c -5.07  -3.25
iter:  16 01:47:35 -4595.426102c -5.36  -3.46
iter:  17 01:48:29 -4595.423487c -6.01  -3.38
iter:  18 01:49:47 -4595.419502c -5.46  -3.61
iter:  19 01:50:44 -4595.420067c -6.66  -3.59
iter:  20 01:51:48 -4595.420089c -6.47  -3.73
iter:  21 01:52:50 -4595.420860c -6.41  -3.86
iter:  22 01:54:02 -4595.420132c -6.27  -4.00
iter:  23 01:55:11 -4595.420553c -6.99  -4.10c
iter:  24 01:56:25 -4595.420830c -7.25  -4.40c
iter:  25 01:57:20 -4595.420669c -7.98c -4.66c

Converged after 25 iterations.

Dipole moment: (-10.309311, -14.665081, -0.340323) |e|*Ang

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

Kinetic:       +537.389508
Potential:     -559.144377
External:        +0.000000
XC:            -4572.766524
Entropy (-ST):   -0.641866
Local:           -0.578343
--------------------------
Free energy:   -4595.741602
Extrapolated:  -4595.420669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.55526    1.35844
  0   345      0.68490    0.73348
  0   346      0.72664    0.55231
  0   347      0.79469    0.32382

  1   344      0.31322    1.91943
  1   345      0.41803    1.78614
  1   346      0.54163    1.41633
  1   347      0.61376    1.08243


Fermi level: 0.63028

No gap

Forces in eV/Ang:
  0 Cu   -0.09455    0.13443   -0.16258
  1 Cu   -0.04776   -0.08465    0.11022
  2 Cu    0.05597   -0.11199   -0.01332
  3 Cu    0.10427   -0.01852    0.10494
  4 Cu    0.01442   -0.03018    0.15675
  5 Cu    0.07509    0.01126   -0.01884
  6 Cu   -0.07132    0.04304   -0.06033
  7 Cu   -0.06440    0.15998   -0.03623
  8 Cu   -0.01169   -0.01421    0.04055
  9 Cu   -0.00838   -0.01666   -0.10628
 10 Cu    0.00279    0.01121    0.09334
 11 Cu   -0.00362    0.04225   -0.04014
 12 Cu    0.01384   -0.06144    0.00230
 13 Cu    0.00590   -0.08605   -0.00471
 14 Cu    0.01241   -0.02184    0.07395
 15 Cu    0.06130   -0.02814   -0.02074
 16 Cu    0.09962   -0.01472   -0.04130
 17 Cu    0.02790    0.09296   -0.12813
 18 Cu    0.02584    0.10184   -0.06521
 19 Cu   -0.06786    0.01129    0.02264
 20 Cu   -0.05844   -0.04987    0.08366
 21 Cu   -0.11146    0.01226   -0.01397
 22 Cu   -0.01935    0.11632   -0.00947
 23 Cu    0.09859    0.05344    0.12065
 24 Cu   -0.01611    0.09919    0.29260
 25 Cu    0.03607   -0.00631   -0.02507
 26 Cu    0.06095    0.02885   -0.04259
 27 Cu   -0.08582    0.06682    0.22178
 28 Cu    0.02304    0.07068   -0.10029
 29 Cu   -0.05072    0.00086   -0.03055
 30 Cu   -0.01723    0.04804    0.06607
 31 Cu    0.02688    0.00071    0.06637
 32 Cu   -0.10517    0.02316    0.08474
 33 Cu    0.07370   -0.10159    0.07652
 34 Cu    0.19159    0.09590   -0.29236
 35 Cu   -0.04425   -0.32015    0.47979
 36 Cu    0.00630    0.01361   -0.16326
 37 Cu   -0.01509    0.11973   -0.08896
 38 Cu    0.01045   -0.10747    0.05871
 39 Cu    0.01159   -0.06134    0.01034
 40 Cu    0.03708    0.04285    0.09265
 41 Cu   -0.04090   -0.04526   -0.05206
 42 Cu   -0.07423   -0.00292    0.01284
 43 Cu   -0.04970    0.00536   -0.01248
 44 Cu   -0.08064    0.01485    0.03122
 45 Cu    0.01403    0.08531   -0.07315
 46 Cu    0.16630   -0.02734   -0.10983
 47 Cu    0.13573    0.05059    0.16303
 48 Cu    0.01609   -0.04207   -0.14779
 49 Cu    0.11675    0.00440    0.10310
 50 Cu   -0.01830   -0.01146   -0.07052
 51 Cu   -0.05309    0.01727   -0.03614
 52 Cu   -0.04975    0.00454   -0.01962
 53 Cu    0.08080   -0.16597   -0.05204
 54 Cl   -0.14676   -0.10668    0.19085
 55 Cl    0.05538   -0.07608   -0.26843
 56 Cl    0.04674    0.04462    0.12637
 57 Cl   -0.29266    0.07992   -0.16572
 58 Cl    0.33758   -0.20010   -0.07298
 59 Cl   -0.25650    0.22619    0.11751
 60 Cl   -0.00319    0.09437   -0.17337
 61 Cl    0.03691    0.02902   -0.16845
 62 Cl   -0.01500    0.17515   -0.21256
 63 Cl   -0.15643   -0.06363    0.01203
 64 Cl   -0.07532    0.18435    0.15528
 65 Cl   -0.26125   -0.21657   -0.18225
 66 Cl    0.08814   -0.06701    0.02400
 67 Cl    0.30689   -0.25619    0.05364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.867811   -0.025402   10.171348    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.240780    2.391652    9.927649    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.241814    0.021234   10.076825    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.574390    2.276001   10.002480    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.895220    3.096362   12.014368    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.547348    0.797126   12.156256    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.494278    3.023178   12.165614    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192175    0.792132   12.201286    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.493135    1.533303   14.335453    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821766    3.792700   14.299526    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.876725    1.554245   14.239301    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.188491    3.796692   14.266268    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.876323    0.038165   16.383919    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.173856    2.296892   16.417820    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.257408    0.009162   16.372286    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.565152    2.296731   16.386381    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.842427    3.066373   18.549261    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.536477    0.785809   18.456678    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.486077    3.013749   18.562497    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.182303    0.742304   18.542106    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.494161    1.544767   20.688489    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.844120    3.879362   20.622085    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.774858    1.521688   20.490098    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.118134    3.796016   20.679972    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.468646    4.607643   10.208752    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.859296    4.619674    9.520034    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.144878    5.325436   12.145266    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.799583    5.315467   12.224731    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121310    6.055382   14.320466    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504965    6.064677   14.277562    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507417    4.539983   16.397317    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.861799    4.551428   16.382357    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.165639    5.254391   18.471209    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.822755    5.304826   18.501279    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.109161    6.050831   20.817724    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.504875    6.120067   20.457417    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.455294    0.041768   10.152500    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.817876    2.333824   10.016524    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.127631    3.036564   12.174014    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.806332    0.820695   12.197476    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.116329    1.540591   14.295409    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439751    3.803465   14.244556    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.501551    0.004868   16.439015    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.809673    2.274599   16.428280    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.115034    3.040960   18.547682    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.787468    0.751412   18.525222    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.096038    1.521697   20.568071    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.490082    3.848709   21.578167    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.128785    4.632937   10.197212    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448143    5.322353   12.167375    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.726976    6.076202   14.283268    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128509    4.548883   16.422659    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.384918    5.259365   18.624965    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.769567    5.985060   20.542177    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.600676    2.635672   22.483869    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.407099    4.236507    8.027431    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.897614    4.121479   23.917719    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.008171    0.093335    5.204790    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.744719    6.129034    5.639996    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.051073    0.219839   25.300438    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.272697    5.067710   22.421756    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.633411    0.653356    8.260223    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.722392    4.489649    7.121101    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.958029   -0.078256   22.441367    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.735785    2.016863   22.427025    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.256624    3.414692    8.304604    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.015923    1.234154    8.280070    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.573701    5.853946   24.845295    ( 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 01:58:45 -4596.354093  -2.20
iter:   2 01:59:41 -4596.038460  -2.88  -2.35
iter:   3 02:00:48 -4595.716759  -3.55  -2.37
iter:   4 02:01:41 -4595.625151  -4.54  -2.54
iter:   5 02:02:38 -4595.572738c -3.85  -2.71
iter:   6 02:03:32 -4595.641599c -4.02  -2.90
iter:   7 02:04:31 -4595.569598c -4.41  -2.74
iter:   8 02:05:34 -4595.563958c -4.96  -3.17
iter:   9 02:06:41 -4595.561232c -4.92  -3.26
iter:  10 02:07:38 -4595.557686c -4.89  -3.34
iter:  11 02:08:33 -4595.561834c -5.32  -3.60
iter:  12 02:09:37 -4595.557454c -5.92  -3.43
iter:  13 02:10:28 -4595.557659c -5.61  -3.75
iter:  14 02:11:35 -4595.558228c -5.92  -3.85
iter:  15 02:12:31 -4595.557461c -5.99  -3.94
iter:  16 02:13:24 -4595.557458c -6.83  -4.29c
iter:  17 02:14:23 -4595.557274c -6.47  -4.40c
iter:  18 02:15:32 -4595.557394c -7.12  -4.52c
iter:  19 02:16:26 -4595.557246c -7.65c -4.57c

Converged after 19 iterations.

Dipole moment: (-8.628299, -12.743520, -0.300312) |e|*Ang

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

Kinetic:       +531.812569
Potential:     -554.780492
External:        +0.000000
XC:            -4571.667096
Entropy (-ST):   -0.647910
Local:           -0.598273
--------------------------
Free energy:   -4595.881201
Extrapolated:  -4595.557246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.53199    1.35239
  0   345      0.66140    0.72813
  0   346      0.70044    0.55852
  0   347      0.76956    0.32510

  1   344      0.29218    1.91658
  1   345      0.38970    1.79307
  1   346      0.51270    1.43384
  1   347      0.59002    1.07788


Fermi level: 0.60563

No gap

Forces in eV/Ang:
  0 Cu   -0.01804    0.09891   -0.15095
  1 Cu   -0.03305   -0.06460    0.02704
  2 Cu   -0.04385   -0.00146   -0.08744
  3 Cu    0.08169    0.03589    0.00480
  4 Cu    0.00527   -0.00253    0.11243
  5 Cu   -0.00088    0.01101    0.02667
  6 Cu   -0.01393   -0.02725    0.00836
  7 Cu    0.00263    0.07542   -0.04842
  8 Cu    0.00462    0.00529   -0.04003
  9 Cu   -0.03381   -0.01589   -0.02212
 10 Cu    0.00235   -0.01369    0.06426
 11 Cu    0.00130    0.04499   -0.03114
 12 Cu    0.00858   -0.06418    0.01735
 13 Cu   -0.00249   -0.02914    0.01647
 14 Cu    0.01158   -0.02208    0.07458
 15 Cu    0.02206    0.02641    0.02797
 16 Cu    0.03949    0.06245   -0.04717
 17 Cu   -0.01016   -0.04949   -0.04021
 18 Cu    0.00556    0.01123    0.00854
 19 Cu    0.03009    0.01874   -0.01390
 20 Cu    0.00799    0.01775    0.07482
 21 Cu   -0.04152   -0.10080    0.07430
 22 Cu    0.01121    0.02537    0.06639
 23 Cu    0.07025   -0.06825    0.08843
 24 Cu   -0.01232   -0.05950   -0.26220
 25 Cu    0.01162   -0.04161   -0.11500
 26 Cu   -0.02460    0.03613    0.05613
 27 Cu    0.05538    0.05025    0.06241
 28 Cu    0.00683    0.05913   -0.05531
 29 Cu   -0.06469    0.03053    0.01051
 30 Cu   -0.02971    0.02320    0.04259
 31 Cu    0.00146   -0.01724    0.04011
 32 Cu   -0.04228    0.05093    0.02204
 33 Cu    0.05535   -0.01744    0.05096
 34 Cu    0.12929    0.05873   -0.21639
 35 Cu    0.04579   -0.03525    0.19644
 36 Cu    0.04255    0.03166   -0.11708
 37 Cu   -0.05869    0.04361   -0.08779
 38 Cu   -0.01527   -0.04362   -0.02016
 39 Cu   -0.00431   -0.01177   -0.01728
 40 Cu    0.01475   -0.02881    0.01664
 41 Cu   -0.00271   -0.00526    0.03492
 42 Cu   -0.06491   -0.02118    0.03281
 43 Cu   -0.01788    0.04403   -0.00746
 44 Cu   -0.03035    0.06637    0.00584
 45 Cu   -0.01306    0.04783   -0.02678
 46 Cu    0.05320   -0.03237   -0.07590
 47 Cu    0.01227    0.00697    0.18770
 48 Cu    0.03560   -0.05039   -0.10473
 49 Cu    0.01858    0.03105   -0.03175
 50 Cu    0.02834   -0.01689   -0.02608
 51 Cu   -0.01627   -0.01828   -0.01817
 52 Cu   -0.04864   -0.04423   -0.06723
 53 Cu    0.07846   -0.06955   -0.06297
 54 Cl   -0.07196   -0.03709    0.06444
 55 Cl   -0.04824    0.01315    0.18687
 56 Cl    0.01122    0.05868    0.17042
 57 Cl   -0.12248    0.01087   -0.10881
 58 Cl    0.15864   -0.11982   -0.08538
 59 Cl   -0.19455    0.18891    0.11124
 60 Cl   -0.00927    0.06173   -0.00785
 61 Cl    0.02545   -0.02094    0.05419
 62 Cl   -0.04257    0.11677   -0.08965
 63 Cl   -0.16499   -0.07593   -0.01823
 64 Cl   -0.06203    0.14095    0.04557
 65 Cl   -0.04869   -0.11220   -0.06243
 66 Cl    0.09708   -0.05090    0.05447
 67 Cl    0.23621   -0.20808    0.06417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.856835   -0.016507   10.148654    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.227901    2.385501    9.954480    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.243254    0.011118   10.072863    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.589509    2.282980   10.019672    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.895802    3.099288   12.049699    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.560247    0.802238   12.161582    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.489289    3.027920   12.154403    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188611    0.816989   12.181075    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.491587    1.534844   14.333476    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.813275    3.792606   14.283942    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.878687    1.554013   14.252996    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.185745    3.803971   14.264873    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.875522    0.023869   16.383181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.176823    2.281654   16.416705    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.254876    0.006084   16.385570    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.575091    2.294896   16.383551    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.861040    3.066688   18.545862    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.545730    0.787338   18.461123    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.488370    3.029313   18.560209    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.166892    0.746717   18.548277    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.488109    1.547236   20.696968    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.845218    3.871551   20.635091    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.774044    1.542337   20.506491    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.139037    3.798990   20.695319    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.472312    4.618178   10.192368    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870367    4.618886    9.472301    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.148943    5.334683   12.147893    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800168    5.331459   12.238280    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122747    6.069326   14.300793    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.491555    6.068437   14.280403    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500119    4.545564   16.405641    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.861938    4.548507   16.389419    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.150986    5.267948   18.486305    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824744    5.288272   18.518174    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.134940    6.055168   20.731148    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.508923    6.104023   20.492330    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.457066    0.039352   10.118669    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.814845    2.348802    9.992137    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121356    3.027848   12.172724    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.805971    0.817552   12.192824    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.118320    1.545554   14.307475    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431858    3.800638   14.237994    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.490271    0.002417   16.443547    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.802805    2.276404   16.424125    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.109086    3.043785   18.545261    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.780985    0.769985   18.528453    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.121738    1.526501   20.564289    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.517690    3.853463   21.655353    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.133126    4.626915   10.171714    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.454497    5.327296   12.159255    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.723666    6.076341   14.276980    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119523    4.547769   16.408994    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.380657    5.256037   18.608490    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.778593    5.970305   20.535847    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.586937    2.594311   22.514572    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.393858    4.249099    8.048863    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.925773    4.146266   23.964376    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.022126    0.059709    5.150072    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.765840    6.107768    5.580564    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.044756    0.218586   25.352945    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.291260    5.074912   22.447693    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.648173    0.647159    8.236798    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.687557    4.516487    7.066474    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.886662   -0.103949   22.420240    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.710344    2.049928   22.455610    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.233536    3.361231    8.286755    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.042655    1.224331    8.271226    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.586448    5.836678   24.925675    ( 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 02:17:46 -4595.985536  -1.96
iter:   2 02:18:47 -4595.846427  -3.22  -2.49
iter:   3 02:20:06 -4595.839705c -3.83  -2.55
iter:   4 02:21:11 -4595.754537c -4.20  -2.58
iter:   5 02:22:17 -4595.753531c -3.44  -2.72
iter:   6 02:23:28 -4595.751585c -4.64  -2.71
iter:   7 02:24:24 -4595.706970c -4.41  -2.77
iter:   8 02:25:22 -4595.700526c -5.42  -3.10
iter:   9 02:26:23 -4595.697977c -4.37  -3.15
iter:  10 02:27:26 -4595.693942c -5.38  -3.32
iter:  11 02:28:31 -4595.691605c -5.58  -3.51
iter:  12 02:29:41 -4595.693119c -4.94  -3.56
iter:  13 02:30:44 -4595.692309c -6.56  -3.73
iter:  14 02:31:45 -4595.691305c -6.02  -3.78
iter:  15 02:32:49 -4595.690940c -6.07  -3.82
iter:  16 02:34:02 -4595.692511c -6.09  -3.92
iter:  17 02:34:53 -4595.691883c -7.26  -4.15c
iter:  18 02:35:55 -4595.692207c -6.76  -4.33c
iter:  19 02:36:51 -4595.691856c -7.50c -4.47c

Converged after 19 iterations.

Dipole moment: (-2.963300, -8.174619, -0.275085) |e|*Ang

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

Kinetic:       +527.688121
Potential:     -551.712253
External:        +0.000000
XC:            -4570.746847
Entropy (-ST):   -0.651108
Local:           -0.595322
--------------------------
Free energy:   -4596.017410
Extrapolated:  -4595.691856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49277    1.38764
  0   345      0.63082    0.72596
  0   346      0.66741    0.56652
  0   347      0.74549    0.30654

  1   344      0.26392    1.91432
  1   345      0.35411    1.80133
  1   346      0.47612    1.45601
  1   347      0.54731    1.13546


Fermi level: 0.57457

No gap

Forces in eV/Ang:
  0 Cu    0.05028   -0.02204   -0.01354
  1 Cu   -0.00067   -0.03189   -0.00770
  2 Cu   -0.08292    0.09927   -0.08662
  3 Cu    0.01254    0.06918   -0.05753
  4 Cu   -0.02758    0.02292    0.02322
  5 Cu   -0.06363   -0.00449    0.01036
  6 Cu    0.04991    0.00526    0.02340
  7 Cu    0.04476   -0.03606   -0.03060
  8 Cu    0.02038    0.00975   -0.07290
  9 Cu   -0.03075    0.00940    0.05188
 10 Cu    0.00899   -0.02828    0.01218
 11 Cu    0.00733    0.01430    0.01108
 12 Cu   -0.00861   -0.04386    0.03873
 13 Cu   -0.00063    0.03930    0.02508
 14 Cu   -0.01866    0.00950    0.03515
 15 Cu   -0.03199    0.03362    0.08750
 16 Cu   -0.03262    0.06577   -0.01058
 17 Cu   -0.03592   -0.09642    0.03389
 18 Cu   -0.02559   -0.04946    0.05217
 19 Cu    0.08678    0.03874   -0.06125
 20 Cu    0.05804    0.04716    0.05759
 21 Cu    0.05427   -0.15172    0.16978
 22 Cu    0.04940   -0.03694    0.04278
 23 Cu    0.03467   -0.10155    0.07059
 24 Cu   -0.00114   -0.05425    0.09124
 25 Cu   -0.02785   -0.03732   -0.20193
 26 Cu    0.00530    0.00026    0.01239
 27 Cu    0.07868   -0.00513   -0.16860
 28 Cu   -0.00133    0.01661    0.01372
 29 Cu   -0.01796    0.03041    0.04216
 30 Cu   -0.02639   -0.01349    0.01592
 31 Cu   -0.01263   -0.00835   -0.01302
 32 Cu    0.06857    0.03586   -0.02781
 33 Cu   -0.00365    0.07598   -0.02025
 34 Cu    0.02316   -0.03388   -0.06208
 35 Cu    0.09386    0.14147   -0.01181
 36 Cu    0.03329    0.02327   -0.03965
 37 Cu   -0.07271   -0.06404   -0.04846
 38 Cu   -0.01717    0.03507   -0.06921
 39 Cu   -0.01582    0.03048   -0.05626
 40 Cu   -0.02080   -0.06341   -0.04329
 41 Cu    0.00674    0.04659    0.07892
 42 Cu   -0.00735   -0.02477   -0.00340
 43 Cu    0.01087    0.04708   -0.00084
 44 Cu    0.03830    0.03538   -0.01315
 45 Cu   -0.02099   -0.00601   -0.00353
 46 Cu   -0.07917    0.00685    0.01728
 47 Cu   -0.09153   -0.03183    0.17595
 48 Cu    0.05190   -0.01312   -0.04391
 49 Cu   -0.06158    0.02578   -0.11599
 50 Cu    0.02056   -0.00671    0.04521
 51 Cu    0.00050   -0.03452   -0.01304
 52 Cu    0.02245   -0.03626   -0.12349
 53 Cu    0.01943    0.04466    0.03285
 54 Cl    0.01784    0.00964   -0.09292
 55 Cl   -0.14034    0.00736   -0.07917
 56 Cl   -0.05725    0.05996    0.25792
 57 Cl   -0.12759    0.02147   -0.09213
 58 Cl    0.14652   -0.11174   -0.04352
 59 Cl    0.01939    0.02928    0.05105
 60 Cl   -0.01034    0.03019    0.07119
 61 Cl   -0.00732   -0.07890    0.13079
 62 Cl   -0.05703    0.07441   -0.02552
 63 Cl   -0.14505   -0.10113   -0.09712
 64 Cl   -0.01267    0.09789   -0.01003
 65 Cl    0.14109   -0.02509    0.04427
 66 Cl    0.09366    0.02043   -0.03589
 67 Cl    0.03417   -0.04932    0.08056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.851384   -0.012191   10.126571    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.215594    2.379109    9.983867    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.235418    0.012632   10.062768    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.604542    2.299240   10.035705    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.891370    3.106923   12.086835    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.567287    0.808816   12.167884    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.490633    3.036014   12.143534    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188682    0.840268   12.156640    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.491365    1.538669   14.324727    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.800700    3.795111   14.271974    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.882333    1.551546   14.268290    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.182999    3.812437   14.267026    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.872722    0.003534   16.386520    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.180372    2.270424   16.418606    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.247570    0.005205   16.400359    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581221    2.296420   16.390721    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.876434    3.072343   18.540940    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.551777    0.781431   18.468364    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.486635    3.042186   18.564030    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.156382    0.756260   18.545662    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.486457    1.560049   20.708401    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.856866    3.848186   20.672506    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.778177    1.563866   20.526980    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.165268    3.793050   20.721120    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.475837    4.628095   10.211667    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.879429    4.616183    9.380865    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.154987    5.345210   12.150338    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807357    5.347870   12.231946    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124008    6.085623   14.281043    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.476383    6.075705   14.289133    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.490137    4.549535   16.415470    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.859585    4.545570   16.392610    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.144857    5.285028   18.497666    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824281    5.278326   18.529764    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.157527    6.048769   20.626577    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.522019    6.101044   20.525188    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.459680    0.038583   10.081896    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.802123    2.356348    9.960946    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.112973    3.023709   12.163034    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.803564    0.820010   12.182087    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.116939    1.545950   14.316737    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.422654    3.804536   14.237153    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.479109   -0.002775   16.446789    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.796291    2.282996   16.419521    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.108059    3.047845   18.539407    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.771503    0.789206   18.530030    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.142079    1.532655   20.561747    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.544198    3.856971   21.781713    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.142814    4.620851   10.138871    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.454261    5.335179   12.138691    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.719298    6.076808   14.277386    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.108313    4.543204   16.391256    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.380867    5.249722   18.571994    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.791144    5.957463   20.530685    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.583953    2.541154   22.544007    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.365010    4.278178    8.049795    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.961197    4.180875   24.063937    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.043783    0.006162    5.045276    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.795274    6.075685    5.480071    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.046186    0.210927   25.458880    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.321767    5.091196   22.479753    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.672935    0.625371    8.226426    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.629898    4.540586    6.986266    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.776261   -0.152433   22.379534    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.679979    2.095379   22.486308    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.226049    3.300572    8.270535    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.083860    1.216299    8.249702    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.591619    5.824385   25.062289    ( 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 02:38:15 -4596.169971  -1.73
iter:   2 02:39:16 -4596.063233  -2.98  -2.44
iter:   3 02:40:26 -4595.945718c -3.77  -2.46
iter:   4 02:41:58 -4595.893982c -4.04  -2.57
iter:   5 02:42:55 -4595.882499c -3.29  -2.66
iter:   6 02:43:49 -4595.883891c -4.51  -2.72
iter:   7 02:44:48 -4595.844589c -4.26  -2.76
iter:   8 02:45:39 -4595.830912c -5.28  -2.97
iter:   9 02:46:35 -4595.823742c -4.35  -3.09
iter:  10 02:47:33 -4595.829296c -4.80  -3.15
iter:  11 02:48:25 -4595.827306c -5.68  -3.46
iter:  12 02:49:21 -4595.825679c -5.47  -3.38
iter:  13 02:50:12 -4595.825131c -6.11  -3.53
iter:  14 02:51:10 -4595.823160c -5.87  -3.58
iter:  15 02:52:19 -4595.826135c -5.92  -3.60
iter:  16 02:53:37 -4595.823547c -6.24  -3.92
iter:  17 02:54:58 -4595.824886c -6.49  -4.10c
iter:  18 02:55:53 -4595.824487c -6.70  -4.26c
iter:  19 02:56:46 -4595.824154c -7.30  -4.34c
iter:  20 02:57:44 -4595.823952c -7.68c -4.41c

Converged after 20 iterations.

Dipole moment: (6.746233, -1.102876, -0.225129) |e|*Ang

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

Kinetic:       +524.815740
Potential:     -549.726341
External:        +0.000000
XC:            -4569.985968
Entropy (-ST):   -0.655035
Local:           -0.599865
--------------------------
Free energy:   -4596.151470
Extrapolated:  -4595.823952

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.47190    1.37242
  0   345      0.60418    0.73619
  0   346      0.64360    0.56398
  0   347      0.73289    0.27707

  1   344      0.24607    1.90876
  1   345      0.32053    1.81710
  1   346      0.43749    1.51039
  1   347      0.50517    1.22115


Fermi level: 0.55014

No gap

Forces in eV/Ang:
  0 Cu    0.05972   -0.03616    0.01984
  1 Cu   -0.00487    0.03044   -0.08286
  2 Cu   -0.00884    0.09363   -0.01385
  3 Cu   -0.01438    0.04428   -0.08884
  4 Cu   -0.02667    0.02733   -0.06627
  5 Cu   -0.08829   -0.02769   -0.03692
  6 Cu    0.06569   -0.00044    0.09187
  7 Cu    0.05058   -0.12605    0.02388
  8 Cu    0.02346    0.01092   -0.06620
  9 Cu   -0.00247    0.04386    0.06950
 10 Cu   -0.00486   -0.01920   -0.03281
 11 Cu    0.00993   -0.02226    0.02851
 12 Cu   -0.02520    0.02912    0.02941
 13 Cu   -0.00520    0.07935    0.00339
 14 Cu   -0.02606    0.04623   -0.01072
 15 Cu   -0.06101   -0.00193    0.08127
 16 Cu   -0.07262    0.03996    0.05926
 17 Cu   -0.04058   -0.06470    0.09160
 18 Cu   -0.01319   -0.06853    0.09639
 19 Cu    0.10483    0.06971   -0.08916
 20 Cu    0.07813   -0.01372    0.00550
 21 Cu    0.08579   -0.06550    0.10150
 22 Cu    0.06710   -0.08255   -0.06512
 23 Cu   -0.02125   -0.02499    0.01528
 24 Cu   -0.02429   -0.11115   -0.13288
 25 Cu   -0.00195   -0.02204   -0.25217
 26 Cu   -0.03583    0.01067    0.04645
 27 Cu    0.08874   -0.03290   -0.17447
 28 Cu   -0.02460   -0.03254    0.05720
 29 Cu    0.06251    0.00203    0.00688
 30 Cu   -0.02053   -0.04588   -0.01378
 31 Cu    0.00056   -0.00394   -0.05288
 32 Cu    0.13620   -0.01279   -0.03947
 33 Cu   -0.04289    0.07631   -0.04781
 34 Cu   -0.08312   -0.09923    0.14842
 35 Cu    0.09596    0.18183   -0.14986
 36 Cu   -0.03111   -0.01801    0.07330
 37 Cu   -0.06419   -0.07865    0.02148
 38 Cu   -0.00869    0.10198   -0.06234
 39 Cu   -0.01679    0.02651   -0.05819
 40 Cu   -0.03333   -0.04012   -0.08925
 41 Cu    0.00088    0.05236    0.06819
 42 Cu    0.03829    0.01373   -0.07080
 43 Cu    0.01503    0.02095    0.00457
 44 Cu    0.04886    0.00668    0.01340
 45 Cu   -0.01085   -0.06021    0.03079
 46 Cu   -0.15580    0.00047    0.03132
 47 Cu   -0.11664   -0.04305    0.16880
 48 Cu    0.05209   -0.00061   -0.02074
 49 Cu   -0.07400    0.01446   -0.10749
 50 Cu    0.00335    0.00569    0.03276
 51 Cu    0.00975   -0.03124   -0.00507
 52 Cu    0.11435    0.00057   -0.14264
 53 Cu   -0.03628    0.09271    0.06535
 54 Cl    0.08021    0.02390   -0.07919
 55 Cl   -0.15751    0.04218    0.09471
 56 Cl   -0.12018    0.05476    0.31913
 57 Cl   -0.14077    0.03466   -0.08743
 58 Cl    0.15059   -0.11715    0.00016
 59 Cl    0.03924    0.00693    0.05193
 60 Cl    0.00193    0.00381    0.13167
 61 Cl   -0.03440   -0.11349    0.02394
 62 Cl   -0.04197    0.04612   -0.04178
 63 Cl   -0.10610   -0.10668   -0.07085
 64 Cl    0.04518    0.05708    0.02439
 65 Cl    0.19399    0.07927    0.08563
 66 Cl    0.08518    0.05558   -0.01778
 67 Cl    0.01854   -0.02097    0.05134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.844103   -0.006426   10.097072    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.199154    2.370570   10.023124    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.224950    0.014655   10.049282    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.624623    2.320961   10.057124    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.885449    3.117121   12.136444    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.576692    0.817604   12.176304    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.492429    3.046826   12.129014    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188775    0.871365   12.123998    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.491069    1.543778   14.313039    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.783901    3.798457   14.255988    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.887203    1.548249   14.288720    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.179330    3.823747   14.269904    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.868982   -0.023632   16.390980    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.185112    2.255422   16.421145    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.237811    0.004030   16.420115    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.589409    2.298455   16.400300    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896999    3.079897   18.534364    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.559854    0.773541   18.478038    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.484318    3.059382   18.569134    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.142344    0.769009   18.542168    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.484249    1.577166   20.723674    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.872426    3.816973   20.722488    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.783698    1.592626   20.554350    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.200309    3.785116   20.755585    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.480546    4.641343   10.237448    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.891535    4.612572    9.258720    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.163060    5.359273   12.153603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.816960    5.369793   12.223485    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125694    6.107395   14.254659    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.456116    6.085413   14.300794    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.476802    4.554840   16.428601    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.856442    4.541647   16.396872    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.136671    5.307843   18.512842    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.823662    5.265039   18.545247    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.187700    6.040222   20.486885    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.539513    6.097064   20.569083    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.463173    0.037556   10.032774    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.785129    2.366428    9.919281    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.101775    3.018179   12.150089    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.800350    0.823292   12.167743    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.115093    1.546478   14.329110    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.410359    3.809743   14.236028    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.464199   -0.009710   16.451121    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.787590    2.291802   16.413371    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.106688    3.053268   18.531587    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.758836    0.814883   18.532137    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.169251    1.540875   20.558352    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.579610    3.861656   21.950511    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.155756    4.612751   10.094998    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.453945    5.345710   12.111221    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.713464    6.077432   14.277930    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.093338    4.537107   16.367561    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.381148    5.241286   18.523239    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.807910    5.940307   20.523789    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.579967    2.470143   22.583327    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.326473    4.317023    8.051041    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.008519    4.227108   24.196935    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.072713   -0.065370    4.905285    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.834593    6.032827    5.345828    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.048095    0.200695   25.600393    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.362519    5.112949   22.522579    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.706013    0.596265    8.212570    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.552875    4.572780    6.879119    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.628782   -0.217199   22.325157    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.639415    2.156095   22.527317    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.216047    3.219541    8.248868    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.138905    1.205570    8.220949    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.598528    5.807962   25.244785    ( 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 02:59:27 -4596.404987  -1.47
iter:   2 03:00:28 -4596.008261  -2.73  -2.31
iter:   3 03:01:27 -4595.968006  -3.60  -2.43
iter:   4 03:02:22 -4595.924626c -3.04  -2.49
iter:   5 03:03:17 -4595.858409c -4.30  -2.60
iter:   6 03:04:20 -4595.830050c -4.11  -2.76
iter:   7 03:05:26 -4595.851298c -4.31  -2.91
iter:   8 03:06:20 -4595.834040c -5.30  -2.84
iter:   9 03:07:14 -4595.826903c -4.80  -2.94
iter:  10 03:08:18 -4595.843296c -4.52  -3.04
iter:  11 03:09:16 -4595.841660c -4.59  -3.06
iter:  12 03:10:08 -4595.823943c -4.87  -3.24
iter:  13 03:11:00 -4595.824206c -5.24  -3.34
iter:  14 03:12:02 -4595.821398c -5.55  -3.38
iter:  15 03:12:57 -4595.821748c -6.04  -3.63
iter:  16 03:13:57 -4595.821315c -5.72  -3.61
iter:  17 03:14:58 -4595.820733c -6.01  -3.83
iter:  18 03:15:53 -4595.821070c -6.62  -4.14c
iter:  19 03:16:44 -4595.820398c -7.31  -4.17c
iter:  20 03:17:40 -4595.820664c -7.07  -4.24c
iter:  21 03:18:51 -4595.820662c -7.96c -4.32c

Converged after 21 iterations.

Dipole moment: (18.880858, 7.068163, -0.177173) |e|*Ang

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

Kinetic:       +523.359027
Potential:     -548.980985
External:        +0.000000
XC:            -4569.261273
Entropy (-ST):   -0.658664
Local:           -0.608100
--------------------------
Free energy:   -4596.149994
Extrapolated:  -4595.820662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.46196    1.34312
  0   345      0.57968    0.77305
  0   346      0.63246    0.54194
  0   347      0.73004    0.24576

  1   344      0.25118    1.88782
  1   345      0.29789    1.82682
  1   346      0.39763    1.59108
  1   347      0.46595    1.32542


Fermi level: 0.53349

No gap

Forces in eV/Ang:
  0 Cu    0.07700   -0.04926    0.05271
  1 Cu    0.00076    0.12010   -0.21499
  2 Cu    0.09015    0.07364    0.08575
  3 Cu   -0.06655    0.02672   -0.12236
  4 Cu   -0.02039    0.01458   -0.18128
  5 Cu   -0.11587   -0.05127   -0.08794
  6 Cu    0.08368   -0.01437    0.19408
  7 Cu    0.05388   -0.26095    0.12538
  8 Cu    0.02562    0.01669   -0.06067
  9 Cu    0.03525    0.08631    0.09384
 10 Cu   -0.02893   -0.00414   -0.09265
 11 Cu    0.01611   -0.06811    0.05820
 12 Cu   -0.04449    0.12997    0.02445
 13 Cu   -0.01096    0.13594   -0.02052
 14 Cu   -0.03595    0.09303   -0.07017
 15 Cu   -0.10036   -0.04555    0.07394
 16 Cu   -0.12305    0.00442    0.14441
 17 Cu   -0.04229   -0.02656    0.15852
 18 Cu    0.00113   -0.09529    0.16079
 19 Cu    0.12539    0.15519   -0.18190
 20 Cu    0.11409   -0.11623   -0.07052
 21 Cu    0.10829    0.05151    0.01384
 22 Cu    0.10442   -0.14045   -0.20212
 23 Cu   -0.07769    0.08870   -0.05164
 24 Cu   -0.04983   -0.17121   -0.42857
 25 Cu    0.03074    0.00174   -0.32729
 26 Cu   -0.08547    0.02540    0.11170
 27 Cu    0.09431   -0.06910   -0.17444
 28 Cu   -0.04991   -0.09724    0.12078
 29 Cu    0.16437   -0.03226   -0.03270
 30 Cu   -0.01674   -0.09052   -0.04910
 31 Cu    0.02285    0.00167   -0.11368
 32 Cu    0.24254   -0.08416   -0.08484
 33 Cu   -0.14415    0.06230   -0.16003
 34 Cu   -0.24024   -0.14034    0.58341
 35 Cu    0.09701    0.23162   -0.32963
 36 Cu   -0.13003   -0.06512    0.20176
 37 Cu   -0.08032   -0.10529    0.13886
 38 Cu    0.00579    0.18555   -0.04676
 39 Cu   -0.01998    0.02337   -0.05384
 40 Cu   -0.04687   -0.00812   -0.14591
 41 Cu   -0.00977    0.05994    0.06353
 42 Cu    0.09689    0.06614   -0.15914
 43 Cu    0.02020   -0.01172    0.01783
 44 Cu    0.05776   -0.02918    0.04664
 45 Cu   -0.00590   -0.13555    0.07244
 46 Cu   -0.26968   -0.02208    0.06877
 47 Cu   -0.12311   -0.05494    0.20708
 48 Cu    0.05221    0.01370   -0.01280
 49 Cu   -0.08995   -0.00091   -0.08647
 50 Cu   -0.01840    0.02006    0.01874
 51 Cu    0.02597   -0.03008    0.01513
 52 Cu    0.25525    0.01283   -0.23442
 53 Cu   -0.14860    0.17794    0.18167
 54 Cl    0.14020    0.06451   -0.11599
 55 Cl   -0.17585    0.08186    0.25161
 56 Cl   -0.18518    0.07968    0.32939
 57 Cl   -0.17312    0.07820   -0.04223
 58 Cl    0.16173   -0.10972    0.10528
 59 Cl    0.03792   -0.00073    0.01050
 60 Cl    0.00573   -0.04497    0.18286
 61 Cl   -0.08581   -0.20843   -0.08891
 62 Cl   -0.02817    0.01742   -0.00369
 63 Cl   -0.00110   -0.16140    0.03331
 64 Cl    0.07062    0.02494    0.03309
 65 Cl    0.27363    0.28638    0.12918
 66 Cl    0.10225    0.05329   -0.00666
 67 Cl    0.00079    0.02053   -0.05245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.847727   -0.009296   10.111754    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.207337    2.374820   10.003585    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.230160    0.013648   10.055994    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.614628    2.310150   10.046464    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.888396    3.112045   12.111752    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.572011    0.813230   12.172113    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.491535    3.041445   12.136241    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188729    0.855887   12.140245    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.491216    1.541235   14.318856    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.792262    3.796791   14.263945    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.884779    1.549890   14.278551    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.181156    3.818118   14.268472    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.870844   -0.010111   16.388760    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.182753    2.262889   16.419881    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.242668    0.004615   16.410282    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585334    2.297442   16.395533    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886763    3.076137   18.537637    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.555834    0.777468   18.473223    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.485471    3.050823   18.566593    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.149331    0.762664   18.543907    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485348    1.568647   20.716072    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.864682    3.832508   20.697611    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.780950    1.578312   20.540727    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.182868    3.789065   20.738431    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.478202    4.634749   10.224616    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.885510    4.614369    9.319514    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.159042    5.352273   12.151978    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812180    5.358882   12.227696    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124855    6.096559   14.267791    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.466204    6.080581   14.294990    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.483439    4.552200   16.422066    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.858006    4.543599   16.394750    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.140746    5.296487   18.505288    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.823970    5.271652   18.537541    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.172682    6.044476   20.556413    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.530806    6.099045   20.547236    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.461435    0.038067   10.057223    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.793588    2.361411    9.940019    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.107349    3.020931   12.156532    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.801950    0.821659   12.174883    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.116012    1.546215   14.322952    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.416479    3.807151   14.236588    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.471620   -0.006258   16.448965    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.791921    2.287419   16.416432    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.107371    3.050568   18.535479    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.765140    0.802103   18.531088    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.155727    1.536783   20.560042    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.561985    3.859324   21.866496    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.149315    4.616783   10.116834    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.454102    5.340469   12.124893    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.716368    6.077121   14.277659    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.100791    4.540141   16.379355    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.381008    5.245485   18.547505    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.799565    5.948846   20.527221    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.581951    2.505487   22.563756    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.345654    4.297689    8.050421    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.984966    4.204097   24.130739    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.058314   -0.029767    4.974962    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.815023    6.054158    5.412644    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.047144    0.205788   25.529959    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.342236    5.102122   22.501263    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.689549    0.610752    8.219466    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.591211    4.556756    6.932449    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.702186   -0.184964   22.352221    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.659605    2.125876   22.506906    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.221025    3.259872    8.259652    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.111508    1.210910    8.235260    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.595089    5.816136   25.153953    ( 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 03:20:31 -4596.048103  -2.09
iter:   2 03:21:34 -4596.330747  -2.92  -2.40
iter:   3 03:22:25 -4596.040254c -3.39  -2.49
iter:   4 03:23:18 -4595.938381  -4.03  -2.62
iter:   5 03:24:25 -4595.934773c -4.78  -2.70
iter:   6 03:25:26 -4595.895472c -3.69  -2.72
iter:   7 03:26:22 -4595.878130c -5.33  -2.73
iter:   8 03:27:39 -4595.843254c -4.66  -2.83
iter:   9 03:28:50 -4595.840556c -4.91  -3.08
iter:  10 03:29:53 -4595.848441c -4.82  -3.22
iter:  11 03:31:01 -4595.853094c -5.24  -3.49
iter:  12 03:32:13 -4595.855191c -5.45  -3.61
iter:  13 03:33:11 -4595.854751c -6.35  -3.41
iter:  14 03:34:10 -4595.851197c -6.04  -3.50
iter:  15 03:35:03 -4595.851092c -6.76  -3.75
iter:  16 03:36:00 -4595.849512c -6.07  -3.74
iter:  17 03:36:59 -4595.849612c -6.06  -3.77
iter:  18 03:37:59 -4595.850669c -6.17  -4.08c
iter:  19 03:39:22 -4595.849885c -6.89  -4.05c
iter:  20 03:40:19 -4595.850144c -7.74c -4.58c

Converged after 20 iterations.

Dipole moment: (13.120845, 3.256154, -0.195970) |e|*Ang

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

Kinetic:       +523.728478
Potential:     -549.035630
External:        +0.000000
XC:            -4569.594842
Entropy (-ST):   -0.656723
Local:           -0.619788
--------------------------
Free energy:   -4596.178505
Extrapolated:  -4595.850144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.46498    1.35570
  0   345      0.58999    0.75215
  0   346      0.63537    0.55376
  0   347      0.72977    0.25930

  1   344      0.24527    1.89967
  1   345      0.30515    1.82461
  1   346      0.41533    1.55126
  1   347      0.48192    1.27959


Fermi level: 0.53937

No gap

Forces in eV/Ang:
  0 Cu    0.06883   -0.04337    0.03886
  1 Cu   -0.00479    0.07528   -0.14453
  2 Cu    0.04255    0.08367    0.03553
  3 Cu   -0.03777    0.03333   -0.10731
  4 Cu   -0.02442    0.02185   -0.12700
  5 Cu   -0.10360   -0.04123   -0.06579
  6 Cu    0.07519   -0.00585    0.14218
  7 Cu    0.05375   -0.19215    0.07125
  8 Cu    0.02399    0.01303   -0.05962
  9 Cu    0.01714    0.06498    0.08548
 10 Cu   -0.01568   -0.01234   -0.06012
 11 Cu    0.01209   -0.04685    0.04476
 12 Cu   -0.03586    0.08218    0.02263
 13 Cu   -0.00739    0.10721   -0.00912
 14 Cu   -0.02933    0.06981   -0.04206
 15 Cu   -0.08019   -0.02486    0.07750
 16 Cu   -0.09732    0.02215    0.10059
 17 Cu   -0.04298   -0.04381    0.12787
 18 Cu   -0.00726   -0.08411    0.12710
 19 Cu    0.11682    0.10387   -0.12521
 20 Cu    0.09524   -0.06462   -0.02837
 21 Cu    0.09966   -0.00390    0.05426
 22 Cu    0.08186   -0.11424   -0.13613
 23 Cu   -0.05154    0.03264   -0.01947
 24 Cu   -0.03813   -0.14295   -0.28324
 25 Cu    0.01621   -0.01052   -0.29111
 26 Cu   -0.06056    0.01942    0.07877
 27 Cu    0.09032   -0.05362   -0.17484
 28 Cu   -0.03863   -0.06456    0.09048
 29 Cu    0.11606   -0.01572   -0.01096
 30 Cu   -0.01737   -0.06893   -0.03253
 31 Cu    0.01166   -0.00220   -0.07992
 32 Cu    0.18564   -0.04943   -0.05876
 33 Cu   -0.08140    0.07395   -0.09209
 34 Cu   -0.16077   -0.13080    0.34214
 35 Cu    0.09505    0.20991   -0.24276
 36 Cu   -0.08048   -0.04244    0.14096
 37 Cu   -0.06796   -0.09174    0.07470
 38 Cu   -0.00088    0.14700   -0.05527
 39 Cu   -0.01875    0.02316   -0.05596
 40 Cu   -0.04106   -0.02364   -0.11743
 41 Cu   -0.00314    0.05600    0.06474
 42 Cu    0.06773    0.04304   -0.11964
 43 Cu    0.01563    0.00462    0.01006
 44 Cu    0.05358   -0.01260    0.03042
 45 Cu   -0.00595   -0.09990    0.05231
 46 Cu   -0.20988   -0.01054    0.04811
 47 Cu   -0.12458   -0.05026    0.18072
 48 Cu    0.05078    0.00658   -0.01471
 49 Cu   -0.08164    0.00650   -0.09478
 50 Cu   -0.00749    0.01312    0.02488
 51 Cu    0.01687   -0.03080    0.00337
 52 Cu    0.18147    0.01619   -0.17697
 53 Cu   -0.09055    0.13312    0.11695
 54 Cl    0.11389    0.05543   -0.07942
 55 Cl   -0.16417    0.05665    0.17247
 56 Cl   -0.16299    0.06238    0.32239
 57 Cl   -0.14882    0.05171   -0.08070
 58 Cl    0.16199   -0.12382    0.03296
 59 Cl    0.04082    0.00392    0.04146
 60 Cl    0.00290   -0.01679    0.16520
 61 Cl   -0.05689   -0.14556   -0.03306
 62 Cl   -0.03886    0.02348   -0.02936
 63 Cl   -0.06383   -0.13267   -0.01223
 64 Cl    0.06033    0.04317    0.04306
 65 Cl    0.22154    0.17143    0.10651
 66 Cl    0.08609    0.06149   -0.00740
 67 Cl    0.01306   -0.00231    0.00658

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.851140   -0.003111   10.099744    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.200995    2.377113    9.996662    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.230793    0.019659   10.061505    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.621140    2.322392   10.040117    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884295    3.116851   12.112930    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.565902    0.813469   12.166347    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.495959    3.044861   12.147613    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.189742    0.853127   12.138511    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.491895    1.544697   14.311837    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.788971    3.803105   14.265089    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.883541    1.549275   14.282974    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.180204    3.819717   14.270158    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.866364   -0.013359   16.391678    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.182255    2.268470   16.420725    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.236538    0.010464   16.410303    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580360    2.297773   16.405540    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885030    3.082413   18.542976    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.552890    0.774369   18.477746    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.485346    3.049078   18.583799    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.156095    0.777105   18.528689    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.488384    1.569806   20.720070    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.876296    3.815835   20.730350    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.787975    1.579047   20.530313    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.192681    3.789903   20.755510    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.471600    4.627587   10.222495    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.889095    4.611274    9.226041    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.153915    5.360457   12.164129    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822513    5.363741   12.216919    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121950    6.100773   14.266086    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.468260    6.084129   14.296040    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.477560    4.548718   16.423251    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.857894    4.542506   16.386221    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.153531    5.296636   18.497661    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.820728    5.269127   18.534428    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.171088    6.028927   20.538701    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.544725    6.106343   20.542861    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.456936    0.037610   10.054879    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.776489    2.362927    9.932681    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.104573    3.031175   12.147518    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798149    0.825607   12.168496    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.112803    1.545573   14.317108    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.411259    3.813627   14.240039    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.469759   -0.003719   16.437130    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.788364    2.293281   16.414817    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.107165    3.054490   18.538379    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.760982    0.802694   18.527092    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.144631    1.539003   20.554288    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.570112    3.859949   21.974392    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.160975    4.615769   10.096002    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448240    5.345767   12.112143    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.713250    6.078703   14.278448    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.095720    4.535788   16.369975    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.394434    5.242630   18.506028    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.803809    5.945667   20.520038    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.596485    2.474392   22.590945    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.314166    4.335763    8.067191    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.016469    4.237713   24.227976    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.078767   -0.072040    4.889693    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.841344    6.025524    5.342468    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.041868    0.200213   25.644401    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.372795    5.122342   22.517248    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.703280    0.580004    8.213003    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.551835    4.564278    6.861875    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.626917   -0.234792   22.323294    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.642647    2.162568   22.528408    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.227824    3.241399    8.257403    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.147170    1.206911    8.219250    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.590512    5.808210   25.262626    ( 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 03:41:44 -4596.956619  -1.95
iter:   2 03:42:38 -4597.733933  -2.62  -2.28
iter:   3 03:43:33 -4596.187953  -3.20  -2.11
iter:   4 03:44:28 -4596.111647  -4.14  -2.56
iter:   5 03:45:31 -4596.051356c -4.00  -2.64
iter:   6 03:46:26 -4596.066217c -3.66  -2.78
iter:   7 03:47:23 -4596.015595c -4.59  -2.71
iter:   8 03:48:23 -4595.992796c -4.43  -2.88
iter:   9 03:49:21 -4595.987255c -5.92  -3.05
iter:  10 03:50:14 -4595.983312c -5.40  -3.19
iter:  11 03:51:11 -4595.983941c -5.12  -3.25
iter:  12 03:52:09 -4595.991692c -5.30  -3.39
iter:  13 03:53:08 -4595.991488c -5.72  -3.36
iter:  14 03:54:03 -4595.989657c -6.44  -3.52
iter:  15 03:54:57 -4595.987794c -5.91  -3.69
iter:  16 03:55:53 -4595.987772c -6.50  -3.79
iter:  17 03:56:57 -4595.988012c -7.22  -4.04c
iter:  18 03:57:47 -4595.987302c -6.87  -4.08c
iter:  19 03:58:41 -4595.987639c -7.09  -4.28c
iter:  20 03:59:55 -4595.987546c -8.08c -4.44c

Converged after 20 iterations.

Dipole moment: (17.947408, 6.195726, -0.184935) |e|*Ang

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

Kinetic:       +522.026589
Potential:     -547.964511
External:        +0.000000
XC:            -4569.100813
Entropy (-ST):   -0.657047
Local:           -0.620287
--------------------------
Free energy:   -4596.316070
Extrapolated:  -4595.987546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.46297    1.33243
  0   345      0.57901    0.76959
  0   346      0.63431    0.52916
  0   347      0.73166    0.23931

  1   344      0.25173    1.88573
  1   345      0.29346    1.83154
  1   346      0.39524    1.59427
  1   347      0.45606    1.36282


Fermi level: 0.53208

No gap

Forces in eV/Ang:
  0 Cu    0.03221   -0.07180    0.05389
  1 Cu    0.00006    0.07904   -0.06969
  2 Cu    0.03654    0.04512    0.02732
  3 Cu   -0.04154   -0.00254   -0.06188
  4 Cu    0.00028   -0.00438   -0.11177
  5 Cu   -0.05648   -0.01679   -0.06018
  6 Cu    0.01973    0.00628    0.06292
  7 Cu    0.02277   -0.13377    0.05744
  8 Cu    0.01197    0.01251   -0.03578
  9 Cu    0.02724    0.05629    0.05522
 10 Cu   -0.02886    0.01138   -0.07971
 11 Cu    0.00036   -0.05017    0.03178
 12 Cu   -0.03134    0.09482    0.02081
 13 Cu   -0.01419    0.09324   -0.02001
 14 Cu   -0.00931    0.05219   -0.05378
 15 Cu   -0.06327   -0.03039    0.03363
 16 Cu   -0.06222    0.01579    0.07601
 17 Cu   -0.02334   -0.01344    0.09123
 18 Cu    0.01145   -0.04766    0.10008
 19 Cu    0.07484    0.01418   -0.05700
 20 Cu    0.05629   -0.09842   -0.05663
 21 Cu    0.04898    0.06099   -0.00044
 22 Cu    0.11588   -0.06220    0.01474
 23 Cu   -0.05009    0.05922   -0.02545
 24 Cu   -0.01933   -0.05284   -0.02176
 25 Cu    0.03496    0.04200   -0.27799
 26 Cu   -0.00303   -0.01468    0.02935
 27 Cu    0.02429   -0.06131   -0.16992
 28 Cu   -0.03563   -0.06909    0.07758
 29 Cu    0.10711   -0.02527   -0.02383
 30 Cu    0.00250   -0.04947   -0.03912
 31 Cu    0.02309   -0.00466   -0.07527
 32 Cu    0.14065   -0.05043   -0.00573
 33 Cu   -0.02365    0.05610   -0.07607
 34 Cu   -0.20474   -0.13239    0.14155
 35 Cu    0.01604    0.11048   -0.14967
 36 Cu   -0.03775   -0.02937    0.08998
 37 Cu    0.00431   -0.11325    0.08337
 38 Cu    0.01049    0.11284   -0.03448
 39 Cu   -0.01218    0.02748   -0.04228
 40 Cu   -0.02773    0.01106   -0.10455
 41 Cu    0.00881    0.02083    0.01509
 42 Cu    0.05905    0.05969   -0.11693
 43 Cu    0.01019   -0.01630    0.02408
 44 Cu    0.03226   -0.00686    0.03284
 45 Cu    0.01345   -0.10229    0.05130
 46 Cu   -0.14493   -0.03289    0.09074
 47 Cu   -0.07639   -0.05336    0.26431
 48 Cu    0.02702    0.02673    0.00746
 49 Cu   -0.05412   -0.01327   -0.03232
 50 Cu   -0.01002    0.01901   -0.00127
 51 Cu    0.01488   -0.00165    0.02776
 52 Cu    0.10198    0.09956   -0.04901
 53 Cu   -0.08672    0.11977    0.07661
 54 Cl    0.12501    0.03724   -0.09931
 55 Cl   -0.14166    0.03540   -0.03806
 56 Cl   -0.18957    0.06462    0.27864
 57 Cl   -0.12347    0.05385   -0.04457
 58 Cl    0.10485   -0.09209    0.08180
 59 Cl    0.08480   -0.04120   -0.01005
 60 Cl    0.01867   -0.01258    0.08515
 61 Cl   -0.06040   -0.13087    0.00061
 62 Cl   -0.01694    0.02419   -0.09135
 63 Cl    0.02883   -0.09846    0.14871
 64 Cl    0.03220   -0.00965   -0.09597
 65 Cl    0.10876    0.15749    0.07628
 66 Cl    0.06736    0.04293   -0.03762
 67 Cl   -0.01377    0.03783   -0.03375

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.856362    0.006353   10.081365    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.191289    2.380623    9.986069    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.231762    0.028857   10.069938    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.631105    2.341125   10.030405    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878018    3.124206   12.114733    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.556554    0.813836   12.157522    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.502728    3.050088   12.165016    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.191294    0.848903   12.135857    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.492933    1.549994   14.301097    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.783935    3.812768   14.266840    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.881647    1.548335   14.289742    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.178747    3.822165   14.272740    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.859510   -0.018329   16.396142    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.181493    2.277010   16.422017    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.227156    0.019416   16.410335    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.572748    2.298280   16.420853    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882378    3.092016   18.551146    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.548384    0.769627   18.484667    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.485155    3.046407   18.610128    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.166446    0.799204   18.505400    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.493029    1.571580   20.726188    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.894069    3.790321   20.780451    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.798727    1.580172   20.514376    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.207698    3.791187   20.781645    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.461497    4.616626   10.219250    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.894582    4.606537    9.082999    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.146069    5.372981   12.182724    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.838325    5.371177   12.200428    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.117506    6.107222   14.263478    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.471407    6.089559   14.297647    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.468565    4.543391   16.425064    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.857722    4.540833   16.373169    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.173096    5.296862   18.485989    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815766    5.265263   18.529664    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.168647    6.005132   20.511596    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.566026    6.117511   20.536166    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.450052    0.036909   10.051290    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.750323    2.365247    9.921452    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.100326    3.046851   12.133723    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.792334    0.831648   12.158724    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.107893    1.544590   14.308166    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.403271    3.823537   14.245321    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.466911    0.000167   16.419021    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.782921    2.302252   16.412344    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.106849    3.060490   18.542817    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.754618    0.803598   18.520976    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.127652    1.542400   20.545483    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.582549    3.860905   22.139504    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.178818    4.614217   10.064122    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439270    5.353875   12.092632    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.708478    6.081122   14.279653    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.087960    4.529126   16.355620    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.414978    5.238262   18.442555    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.810304    5.940803   20.509045    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.618725    2.426807   22.632551    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.265981    4.394028    8.092856    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.064679    4.289155   24.376776    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.110065   -0.136729    4.759208    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.881624    5.981706    5.235078    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.033793    0.191682   25.819531    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.419560    5.153285   22.541709    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.724290    0.532950    8.203112    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.491579    4.575788    6.753877    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.511735   -0.311044   22.279027    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.616696    2.218717   22.561311    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.238228    3.213129    8.253962    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.201744    1.200791    8.194749    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.583507    5.796082   25.428928    ( 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 04:01:22 -4598.151731  -1.57
iter:   2 04:02:19 -4599.411610  -2.29  -2.12
iter:   3 04:03:17 -4596.517700  -2.84  -1.97
iter:   4 04:04:13 -4596.336211  -3.72  -2.38
iter:   5 04:05:07 -4596.210698c -3.72  -2.48
iter:   6 04:06:27 -4596.191179c -3.32  -2.60
iter:   7 04:07:44 -4596.161921c -4.38  -2.62
iter:   8 04:08:45 -4596.150782c -3.89  -2.68
iter:   9 04:09:41 -4596.085147c -4.93  -2.70
iter:  10 04:10:35 -4596.071594c -4.78  -3.00
iter:  11 04:11:27 -4596.067992c -4.95  -3.05
iter:  12 04:12:17 -4596.085233c -4.70  -3.13
iter:  13 04:13:16 -4596.082870c -5.34  -3.37
iter:  14 04:14:08 -4596.076639c -5.64  -3.45
iter:  15 04:15:06 -4596.074254c -5.93  -3.62
iter:  16 04:16:03 -4596.072191c -5.84  -3.77
iter:  17 04:17:01 -4596.074885c -5.89  -3.88
iter:  18 04:18:03 -4596.072942c -6.95  -4.02c
iter:  19 04:19:03 -4596.073186c -6.74  -4.16c
iter:  20 04:20:01 -4596.073264c -7.12  -4.24c
iter:  21 04:20:47 -4596.073536c -7.11  -4.36c
iter:  22 04:21:42 -4596.073059c -7.17  -4.64c
iter:  23 04:22:33 -4596.073175c -8.54c -4.78c

Converged after 23 iterations.

Dipole moment: (23.111628, 8.318627, -0.175512) |e|*Ang

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

Kinetic:       +521.120223
Potential:     -547.629643
External:        +0.000000
XC:            -4568.595920
Entropy (-ST):   -0.656847
Local:           -0.639412
--------------------------
Free energy:   -4596.401599
Extrapolated:  -4596.073175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.45963    1.32490
  0   345      0.56801    0.79806
  0   346      0.63659    0.50123
  0   347      0.73596    0.22034

  1   344      0.24594    1.88655
  1   345      0.29926    1.81406
  1   346      0.36546    1.66847
  1   347      0.44051    1.40759


Fermi level: 0.52706

No gap

Forces in eV/Ang:
  0 Cu   -0.02601   -0.10703    0.08294
  1 Cu    0.00273    0.08830    0.04078
  2 Cu    0.03177   -0.00333    0.02152
  3 Cu   -0.04094   -0.06311    0.02228
  4 Cu    0.03534   -0.03821   -0.09057
  5 Cu    0.01413    0.01976   -0.05385
  6 Cu   -0.06547    0.03837   -0.06548
  7 Cu   -0.02607   -0.04352    0.03891
  8 Cu   -0.00858    0.00972    0.01174
  9 Cu    0.04414    0.04111    0.01557
 10 Cu   -0.05056    0.04677   -0.10232
 11 Cu   -0.01874   -0.05956    0.00975
 12 Cu   -0.02662    0.11996    0.00673
 13 Cu   -0.02307    0.07033   -0.04979
 14 Cu    0.02486    0.03113   -0.08162
 15 Cu   -0.03874   -0.04325   -0.04032
 16 Cu   -0.01338    0.01318    0.04387
 17 Cu    0.00609    0.03618    0.03355
 18 Cu    0.03710    0.01096    0.05571
 19 Cu    0.01116   -0.12869    0.05280
 20 Cu    0.00479   -0.16565   -0.09448
 21 Cu   -0.02825    0.15723   -0.06590
 22 Cu    0.15951   -0.00138    0.20873
 23 Cu   -0.04630    0.10267   -0.04554
 24 Cu    0.01985    0.06644    0.41876
 25 Cu    0.03790    0.09992   -0.22318
 26 Cu    0.07854   -0.06844   -0.04763
 27 Cu   -0.08581   -0.08011   -0.16679
 28 Cu   -0.03546   -0.07328    0.06217
 29 Cu    0.09481   -0.03336   -0.03739
 30 Cu    0.04036   -0.02087   -0.05882
 31 Cu    0.05242   -0.01700   -0.08404
 32 Cu    0.05469   -0.05406    0.08196
 33 Cu    0.07025    0.03583   -0.07276
 34 Cu   -0.34879   -0.15544   -0.29173
 35 Cu   -0.11193   -0.02922   -0.00535
 36 Cu    0.03117    0.00499    0.01331
 37 Cu    0.11372   -0.14535    0.10555
 38 Cu    0.03444    0.06671   -0.00627
 39 Cu    0.00229    0.02707   -0.02565
 40 Cu   -0.00372    0.06303   -0.07703
 41 Cu    0.02883   -0.03982   -0.06759
 42 Cu    0.04309    0.10131   -0.12114
 43 Cu    0.00122   -0.05239    0.03720
 44 Cu    0.01105    0.01334    0.04018
 45 Cu    0.04031   -0.11550    0.05187
 46 Cu   -0.04990   -0.08473    0.16395
 47 Cu   -0.01462   -0.03513    0.39937
 48 Cu   -0.01515    0.05408    0.05099
 49 Cu   -0.00284   -0.05328    0.06640
 50 Cu   -0.01142    0.03122   -0.04115
 51 Cu    0.00485    0.04014    0.06529
 52 Cu   -0.02419    0.21503    0.18109
 53 Cu   -0.09577    0.11780    0.03240
 54 Cl    0.13576    0.02394   -0.13010
 55 Cl   -0.09797   -0.01816   -0.48268
 56 Cl   -0.22423    0.06455    0.19751
 57 Cl   -0.05226    0.03101   -0.03132
 58 Cl    0.02453   -0.07505    0.10381
 59 Cl    0.15223   -0.10774   -0.03234
 60 Cl    0.02030    0.00041   -0.03266
 61 Cl   -0.06262   -0.06710    0.03926
 62 Cl    0.03657   -0.00526   -0.20888
 63 Cl    0.28602   -0.03252    0.53264
 64 Cl   -0.00490   -0.09383   -0.26384
 65 Cl   -0.08327    0.13557   -0.01204
 66 Cl    0.03098    0.02027   -0.08683
 67 Cl   -0.08012    0.11317   -0.02908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.859781    0.004804   10.076175    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.184846    2.398152    9.988250    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.236017    0.039310   10.072884    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.629239    2.348976   10.026777    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.874859    3.128712   12.105341    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.547950    0.817022   12.146398    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.502118    3.054642   12.176290    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193477    0.837854   12.139501    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.493401    1.555494   14.293102    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.783880    3.825486   14.270358    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.874916    1.552298   14.280553    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.175206    3.816568   14.276148    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.850453   -0.008092   16.400717    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.178539    2.291542   16.417938    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.222764    0.030223   16.402288    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.562531    2.293579   16.428479    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.878995    3.101224   18.561848    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.543722    0.767341   18.496736    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.488025    3.045149   18.633725    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.173984    0.800960   18.488322    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.493523    1.552812   20.709444    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.910387    3.783793   20.807503    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.823994    1.577748   20.522912    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.217405    3.809431   20.800020    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.458143    4.608087   10.246183    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.906105    4.617001    8.949903    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.143499    5.377025   12.196776    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.844360    5.368813   12.173861    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.109525    6.102651   14.269537    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.484927    6.089594   14.294632    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.465169    4.535597   16.419604    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.862915    4.537206   16.353954    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.193558    5.291910   18.485758    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816146    5.266171   18.516337    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.127958    5.968169   20.458812    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.568428    6.124234   20.528380    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.450266    0.040009   10.046155    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.741748    2.343805    9.918421    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.099186    3.067188   12.121990    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.788272    0.839079   12.146814    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.102014    1.549862   14.291181    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.400467    3.828312   14.242453    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.470582    0.013960   16.393145    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.780296    2.303512   16.415874    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.111845    3.064739   18.549617    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.754795    0.790683   18.524232    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108839    1.534285   20.557274    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.591611    3.854781   22.303972    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.190694    4.617629   10.050704    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.432338    5.356007   12.080633    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.702934    6.086448   14.274874    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.083180    4.527321   16.353217    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431340    5.256801   18.413145    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.802075    5.955942   20.505868    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.648698    2.400186   22.644928    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.222168    4.437725    8.080902    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.078829    4.315436   24.513053    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.139259   -0.188829    4.644090    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.905171    5.942883    5.157818    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.040290    0.185476   25.951789    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.461098    5.180794   22.563439    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.738390    0.480444    8.194913    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.448765    4.567427    6.653125    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.444548   -0.370939   22.302999    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.602040    2.254476   22.557093    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.235964    3.221106    8.253156    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.238968    1.209704    8.181967    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.574828    5.799864   25.559021    ( 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 04:23:47 -4597.686920  -1.70
iter:   2 04:24:38 -4599.306047  -2.34  -2.20
iter:   3 04:25:29 -4596.658451  -3.27  -1.94
iter:   4 04:26:33 -4596.381260  -3.59  -2.43
iter:   5 04:27:46 -4596.327652c -4.02  -2.58
iter:   6 04:28:58 -4596.269288c -3.35  -2.67
iter:   7 04:30:09 -4596.244162c -4.35  -3.00
iter:   8 04:31:08 -4596.256091c -4.25  -3.10
iter:   9 04:32:09 -4596.250859c -4.61  -3.11
iter:  10 04:33:19 -4596.244830c -5.67  -3.16
iter:  11 04:34:27 -4596.242913c -4.71  -3.21
iter:  12 04:35:22 -4596.238320c -5.01  -3.32
iter:  13 04:36:23 -4596.239567c -5.56  -3.53
iter:  14 04:37:42 -4596.237390c -6.11  -3.58
iter:  15 04:38:39 -4596.239301c -6.11  -3.76
iter:  16 04:39:33 -4596.237741c -6.42  -3.72
iter:  17 04:40:38 -4596.239045c -6.38  -3.87
iter:  18 04:41:30 -4596.237509c -6.49  -4.01c
iter:  19 04:42:29 -4596.238500c -6.19  -4.02c
iter:  20 04:43:30 -4596.238259c -6.65  -4.11c
iter:  21 04:44:48 -4596.238012c -7.78c -4.47c

Converged after 21 iterations.

Dipole moment: (23.826344, 6.563340, -0.143536) |e|*Ang

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

Kinetic:       +520.360064
Potential:     -547.348083
External:        +0.000000
XC:            -4568.269154
Entropy (-ST):   -0.661655
Local:           -0.650011
--------------------------
Free energy:   -4596.568839
Extrapolated:  -4596.238012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.45900    1.35560
  0   345      0.57002    0.81876
  0   346      0.64726    0.48504
  0   347      0.74565    0.21379

  1   344      0.23964    1.89932
  1   345      0.31382    1.79968
  1   346      0.36017    1.69932
  1   347      0.44545    1.41331


Fermi level: 0.53337

No gap

Forces in eV/Ang:
  0 Cu   -0.03130   -0.03567   -0.00518
  1 Cu   -0.00854    0.03697    0.04127
  2 Cu    0.05612   -0.08583    0.02985
  3 Cu   -0.01401   -0.07727    0.00422
  4 Cu    0.04956   -0.05727   -0.03017
  5 Cu    0.06093    0.02753   -0.03067
  6 Cu   -0.08155   -0.00457   -0.08432
  7 Cu   -0.05226    0.02631    0.00136
  8 Cu   -0.02555    0.00485    0.02778
  9 Cu    0.04078   -0.01598   -0.02903
 10 Cu   -0.03837    0.03800   -0.06690
 11 Cu   -0.00896   -0.01840   -0.04253
 12 Cu    0.00087    0.08946   -0.02163
 13 Cu   -0.03286    0.00425   -0.02262
 14 Cu    0.04803   -0.03454   -0.05742
 15 Cu    0.00012   -0.00264   -0.07711
 16 Cu    0.01848   -0.01353    0.00877
 17 Cu    0.03973    0.10433   -0.00056
 18 Cu    0.05051    0.02512   -0.01488
 19 Cu   -0.03539   -0.09908    0.07391
 20 Cu   -0.02805   -0.20815   -0.04759
 21 Cu   -0.15023    0.09987   -0.08262
 22 Cu    0.04080   -0.04426    0.07437
 23 Cu   -0.01170    0.09573   -0.07265
 24 Cu   -0.01265    0.06406   -0.00539
 25 Cu    0.02548    0.07803   -0.16865
 26 Cu    0.07504   -0.05020   -0.05385
 27 Cu   -0.08876   -0.03282    0.00813
 28 Cu   -0.02121   -0.03404   -0.00191
 29 Cu    0.01690   -0.01211   -0.04789
 30 Cu    0.06080    0.04349   -0.03363
 31 Cu    0.01419    0.02085    0.00201
 32 Cu   -0.04698   -0.03828    0.08275
 33 Cu    0.01004   -0.03635   -0.16390
 34 Cu    0.04036    0.08567    0.02372
 35 Cu   -0.19463   -0.11400    0.11814
 36 Cu    0.00689    0.01328    0.00961
 37 Cu    0.15793   -0.04259    0.11618
 38 Cu    0.02484   -0.01604    0.02449
 39 Cu    0.00981    0.01263    0.00600
 40 Cu    0.01244    0.06560   -0.02892
 41 Cu    0.02830   -0.06103   -0.08413
 42 Cu    0.00670    0.07070   -0.04439
 43 Cu   -0.00263   -0.04835    0.04354
 44 Cu   -0.00882    0.02255    0.06098
 45 Cu    0.07261   -0.04113   -0.01354
 46 Cu    0.07018   -0.10980    0.07668
 47 Cu    0.01448    0.08186    0.45355
 48 Cu   -0.03637    0.06009    0.03454
 49 Cu    0.04672   -0.03389    0.13982
 50 Cu    0.01594    0.02606   -0.06755
 51 Cu    0.03908    0.06997    0.07813
 52 Cu   -0.05391    0.16172    0.18672
 53 Cu   -0.17967    0.09375    0.11554
 54 Cl    0.08609    0.04313   -0.04087
 55 Cl   -0.01557    0.00265   -0.21103
 56 Cl   -0.17943    0.01730    0.15392
 57 Cl   -0.09299    0.05777   -0.03127
 58 Cl    0.04129   -0.07415    0.15469
 59 Cl   -0.03169    0.01900   -0.02181
 60 Cl    0.01895   -0.01590   -0.11432
 61 Cl   -0.03712    0.01442    0.00235
 62 Cl    0.05057   -0.01804   -0.29713
 63 Cl    0.23706   -0.11958    0.19384
 64 Cl    0.02508   -0.07922   -0.10495
 65 Cl   -0.17805    0.05408   -0.03424
 66 Cl   -0.00383   -0.02315   -0.02565
 67 Cl    0.09072   -0.01024   -0.10141

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.861805    0.001855   10.069002    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.179020    2.414728    9.983802    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.244975    0.039620   10.080846    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.627429    2.350481   10.015853    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.877084    3.125999   12.090742    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.544552    0.821489   12.132199    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.495099    3.056341   12.182057    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.189337    0.828964   12.144298    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.491204    1.561071   14.288215    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.788571    3.833775   14.272843    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.864898    1.559074   14.267768    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.172114    3.811144   14.273557    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.843130    0.009036   16.402273    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.171579    2.306772   16.413420    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.223505    0.035349   16.387608    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.551865    2.292261   16.429642    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.874838    3.109577   18.572034    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.543011    0.774656   18.506368    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.495336    3.042735   18.656101    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.181812    0.797164   18.478245    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.494490    1.515985   20.695188    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.907031    3.780456   20.832418    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.847489    1.566411   20.528246    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.222520    3.828732   20.807580    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.449655    4.603043   10.251059    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.915541    4.630229    8.806661    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.146362    5.376533   12.206258    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.844585    5.363517   12.151521    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.100428    6.096197   14.275595    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.497576    6.090041   14.287406    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.468824    4.534046   16.411494    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.867538    4.537585   16.337106    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.209511    5.282160   18.488987    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815712    5.265388   18.483968    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.106467    5.949505   20.437682    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.555029    6.126253   20.523435    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.448687    0.043943   10.050232    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.747749    2.326838    9.931495    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.101028    3.084093   12.112660    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.784927    0.848008   12.138372    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.098320    1.559103   14.272267    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.401361    3.827309   14.234439    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.473825    0.032389   16.365005    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.777558    2.302084   16.422960    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.114124    3.073093   18.563541    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.762585    0.774970   18.520859    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.094690    1.516112   20.570148    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.596546    3.860665   22.503825    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.199258    4.628016   10.041848    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.428754    5.355316   12.084342    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.701557    6.093480   14.265387    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.084314    4.532546   16.358896    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.441568    5.286281   18.399242    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.776077    5.976586   20.512642    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.687920    2.383489   22.653319    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.180492    4.483472    8.062885    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.089154    4.346303   24.661316    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.161531   -0.233343    4.536818    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.926186    5.903324    5.100147    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.038739    0.179049   26.081612    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.499981    5.204625   22.571616    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.748376    0.434249    8.192660    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.413190    4.560875    6.527421    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.405671   -0.447462   22.328212    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.591010    2.281866   22.547460    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.220550    3.229653    8.251305    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.275323    1.211078    8.164416    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.563039    5.802741   25.670467    ( 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 04:46:50 -4597.764769  -1.70
iter:   2 04:48:16 -4599.325331  -2.35  -2.20
iter:   3 04:49:35 -4596.879966  -3.40  -1.95
iter:   4 04:50:43 -4596.523107  -3.49  -2.42
iter:   5 04:52:01 -4596.505680  -4.15  -2.59
iter:   6 04:53:14 -4596.452511c -3.36  -2.65
iter:   7 04:54:17 -4596.448928c -4.60  -2.92
iter:   8 04:55:24 -4596.425157c -3.97  -2.95
iter:   9 04:56:40 -4596.415256c -5.46  -3.09
iter:  10 04:58:04 -4596.401241c -4.95  -3.17
iter:  11 04:59:06 -4596.408550c -5.89  -3.34
iter:  12 04:59:59 -4596.400550c -5.01  -3.33
iter:  13 05:00:52 -4596.406212c -5.44  -3.35
iter:  14 05:02:02 -4596.408088c -5.76  -3.60
iter:  15 05:02:55 -4596.405148c -6.05  -3.78
iter:  16 05:03:47 -4596.404270c -6.33  -4.02c
iter:  17 05:04:38 -4596.403799c -6.40  -4.18c
iter:  18 05:05:47 -4596.403895c -6.46  -4.00
iter:  19 05:06:44 -4596.403695c -6.66  -4.22c
iter:  20 05:07:41 -4596.403450c -7.17  -4.35c
iter:  21 05:08:39 -4596.403778c -7.49c -4.69c

Converged after 21 iterations.

Dipole moment: (23.014384, 3.408334, -0.088783) |e|*Ang

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

Kinetic:       +520.605927
Potential:     -547.941741
External:        +0.000000
XC:            -4568.072066
Entropy (-ST):   -0.666003
Local:           -0.662896
--------------------------
Free energy:   -4596.736779
Extrapolated:  -4596.403778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.44979    1.41055
  0   345      0.57225    0.82577
  0   346      0.65407    0.47364
  0   347      0.75089    0.21083

  1   344      0.23072    1.91071
  1   345      0.31209    1.80924
  1   346      0.37025    1.68260
  1   347      0.45678    1.38111


Fermi level: 0.53705

No gap

Forces in eV/Ang:
  0 Cu   -0.02498    0.03779   -0.07740
  1 Cu   -0.00414   -0.02591    0.01857
  2 Cu    0.02619   -0.11431   -0.00047
  3 Cu   -0.00043   -0.06842   -0.01715
  4 Cu    0.02842   -0.03830    0.02198
  5 Cu    0.07519    0.02635    0.00401
  6 Cu   -0.05681   -0.01042   -0.11956
  7 Cu   -0.04497    0.06055   -0.03726
  8 Cu   -0.03289    0.00288    0.02338
  9 Cu    0.02044   -0.06319   -0.05513
 10 Cu   -0.00613    0.00751   -0.02025
 11 Cu    0.00991    0.02766   -0.06107
 12 Cu    0.02591    0.05688   -0.06728
 13 Cu   -0.02039   -0.04933    0.01603
 14 Cu    0.05972   -0.06848   -0.01020
 15 Cu    0.02220    0.04174   -0.08046
 16 Cu    0.03233   -0.02589   -0.03276
 17 Cu    0.05263    0.11417   -0.04797
 18 Cu    0.03188    0.01789   -0.08272
 19 Cu   -0.06732   -0.04736    0.06595
 20 Cu   -0.05750   -0.10812   -0.04132
 21 Cu   -0.19508    0.03064   -0.10446
 22 Cu   -0.04126   -0.07231   -0.03117
 23 Cu   -0.00811    0.04018   -0.09786
 24 Cu   -0.00973    0.04376   -0.20369
 25 Cu   -0.08175    0.03327   -0.15911
 26 Cu    0.05821   -0.03133   -0.06855
 27 Cu   -0.08357    0.00470    0.12353
 28 Cu    0.00433    0.01209   -0.05643
 29 Cu   -0.04895    0.01263   -0.04997
 30 Cu    0.03820    0.06628   -0.03153
 31 Cu   -0.02817    0.06001    0.08620
 32 Cu   -0.14894    0.00840    0.08231
 33 Cu   -0.01102   -0.01971   -0.02304
 34 Cu    0.11763    0.17131    0.07382
 35 Cu   -0.16377   -0.15226    0.09315
 36 Cu    0.01387    0.03585   -0.00190
 37 Cu    0.13943    0.03483    0.11350
 38 Cu    0.02075   -0.08058    0.03532
 39 Cu    0.01732   -0.02629    0.03653
 40 Cu    0.01391    0.03619    0.03071
 41 Cu    0.02181   -0.04144   -0.05920
 42 Cu   -0.01746    0.01696    0.05634
 43 Cu    0.00890   -0.01331    0.02710
 44 Cu    0.00166    0.02122    0.06403
 45 Cu    0.09988    0.04700   -0.04977
 46 Cu    0.12402   -0.05887   -0.00833
 47 Cu    0.01748    0.12140    0.38449
 48 Cu   -0.04070    0.02103    0.02152
 49 Cu    0.07311   -0.00565    0.14442
 50 Cu    0.02660    0.01610   -0.06851
 51 Cu    0.07165    0.05550    0.02312
 52 Cu   -0.05897    0.03845    0.14950
 53 Cu   -0.09942   -0.00269    0.06107
 54 Cl    0.01327    0.05105    0.02969
 55 Cl    0.10271   -0.02479   -0.11358
 56 Cl   -0.10382   -0.02015    0.23292
 57 Cl   -0.00647    0.03288   -0.00647
 58 Cl   -0.04115   -0.05129    0.15139
 59 Cl   -0.15225    0.09762    0.00581
 60 Cl    0.01732   -0.06350   -0.07403
 61 Cl   -0.03075    0.07189   -0.01791
 62 Cl    0.04163   -0.03696   -0.28512
 63 Cl    0.19633   -0.09981    0.12245
 64 Cl    0.06939   -0.07093    0.03569
 65 Cl   -0.16067    0.03363   -0.06263
 66 Cl   -0.04537   -0.02902    0.04987
 67 Cl    0.18619   -0.07227   -0.11767

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.863828   -0.001093   10.061829    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.173193    2.431304    9.979353    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.253932    0.039930   10.088807    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.625620    2.351987   10.004930    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879308    3.123287   12.076143    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.541153    0.825956   12.118000    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.488079    3.058039   12.187824    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.185197    0.820075   12.149095    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.489007    1.566648   14.283327    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.793261    3.842065   14.275328    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.854880    1.565851   14.254984    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.169021    3.805721   14.270967    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.835808    0.026164   16.403828    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.164618    2.322002   16.408903    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.224247    0.040476   16.372928    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.541198    2.290942   16.430806    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.870681    3.117930   18.582221    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.542301    0.781971   18.516001    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.502647    3.040322   18.678476    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.189640    0.793367   18.468168    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.495458    1.479158   20.680931    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.903675    3.777120   20.857333    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.870984    1.555074   20.533580    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.227635    3.848033   20.815140    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.441166    4.597999   10.255934    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.924976    4.643457    8.663418    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.149224    5.376042   12.215741    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.844809    5.358221   12.129181    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.091332    6.089744   14.281654    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510225    6.090489   14.280180    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.472479    4.532495   16.403383    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.872161    4.537963   16.320259    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.225464    5.272409   18.492216    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815277    5.264605   18.451599    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.084976    5.930842   20.416552    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.541631    6.128273   20.518490    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.447109    0.047877   10.054309    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.753750    2.309872    9.944569    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.102869    3.100998   12.103330    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.781582    0.856936   12.129929    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.094626    1.568343   14.253353    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.402256    3.826306   14.226425    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.477068    0.050819   16.336865    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.774821    2.300655   16.430046    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116402    3.081448   18.577466    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.770376    0.759258   18.517485    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.080542    1.497940   20.583021    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.601480    3.866549   22.703677    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.207822    4.638403   10.032993    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425170    5.354625   12.088051    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.700180    6.100511   14.255900    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.085447    4.537772   16.364575    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.451797    5.315762   18.385340    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.750078    5.997230   20.519415    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.727142    2.366791   22.661710    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.138816    4.529219    8.044868    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.099479    4.377171   24.809579    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.183802   -0.277857    4.429546    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.947202    5.863765    5.042476    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.037189    0.172621   26.211436    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.538865    5.228456   22.579792    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.758362    0.388054    8.190408    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.377615    4.554322    6.401717    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.366793   -0.523985   22.353424    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.579980    2.309256   22.537827    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.205137    3.238199    8.249454    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.311678    1.212451    8.146864    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.551250    5.805617   25.781914    ( 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 05:10:28 -4597.430050  -1.69
iter:   2 05:11:36 -4598.110452  -2.50  -2.27
iter:   3 05:12:34 -4596.713740  -3.53  -2.06
iter:   4 05:13:39 -4596.634028  -3.53  -2.52
iter:   5 05:14:34 -4596.584618c -4.38  -2.52
iter:   6 05:15:29 -4596.508604c -3.22  -2.62
iter:   7 05:16:21 -4596.495695c -4.52  -2.90
iter:   8 05:17:14 -4596.479653c -3.84  -2.97
iter:   9 05:18:07 -4596.479089c -5.38  -3.16
iter:  10 05:19:07 -4596.460482c -4.99  -3.17
iter:  11 05:20:00 -4596.469737c -5.47  -3.23
iter:  12 05:20:53 -4596.466765c -5.31  -3.35
iter:  13 05:21:44 -4596.466872c -6.20  -3.31
iter:  14 05:22:39 -4596.471506c -5.15  -3.42
iter:  15 05:23:36 -4596.472633c -5.42  -3.51
iter:  16 05:24:30 -4596.470264c -6.26  -3.67
iter:  17 05:25:24 -4596.466556c -6.28  -3.92
iter:  18 05:26:30 -4596.466481c -6.75  -3.94
iter:  19 05:27:42 -4596.467062c -7.30  -4.23c
iter:  20 05:28:43 -4596.467322c -6.66  -4.24c
iter:  21 05:29:46 -4596.466842c -7.72c -4.39c

Converged after 21 iterations.

Dipole moment: (21.448964, -0.412061, -0.033704) |e|*Ang

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

Kinetic:       +522.047682
Potential:     -549.489639
External:        +0.000000
XC:            -4568.025734
Entropy (-ST):   -0.675823
Local:           -0.661240
--------------------------
Free energy:   -4596.804754
Extrapolated:  -4596.466842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.44118    1.46487
  0   345      0.57670    0.82767
  0   346      0.65944    0.47169
  0   347      0.75750    0.20751

  1   344      0.23792    1.90867
  1   345      0.31153    1.81834
  1   346      0.38301    1.66088
  1   347      0.46741    1.35605


Fermi level: 0.54188

No gap

Forces in eV/Ang:
  0 Cu   -0.01705    0.10976   -0.14434
  1 Cu    0.00497   -0.10137   -0.01255
  2 Cu   -0.00358   -0.13229   -0.03696
  3 Cu    0.00192   -0.07275   -0.03180
  4 Cu    0.00505   -0.01973    0.07456
  5 Cu    0.09263    0.02705    0.04148
  6 Cu   -0.02817   -0.01827   -0.15417
  7 Cu   -0.03771    0.09312   -0.07232
  8 Cu   -0.04000    0.00726    0.01546
  9 Cu   -0.00086   -0.11428   -0.08303
 10 Cu    0.02526   -0.02097    0.02385
 11 Cu    0.02752    0.07172   -0.07963
 12 Cu    0.05278    0.02745   -0.10384
 13 Cu   -0.01046   -0.10698    0.05972
 14 Cu    0.06678   -0.10333    0.04013
 15 Cu    0.04555    0.08981   -0.08227
 16 Cu    0.04313   -0.03587   -0.06430
 17 Cu    0.06524    0.11933   -0.09458
 18 Cu    0.01922    0.01014   -0.14393
 19 Cu   -0.09965    0.00620    0.05775
 20 Cu   -0.08790   -0.00014   -0.02790
 21 Cu   -0.23466   -0.04397   -0.11480
 22 Cu   -0.11564   -0.09854   -0.12658
 23 Cu   -0.00480   -0.00958   -0.12443
 24 Cu   -0.00470    0.03500   -0.39033
 25 Cu   -0.30965   -0.03006   -0.14811
 26 Cu    0.04224   -0.01298   -0.08839
 27 Cu   -0.07931    0.04462    0.23652
 28 Cu    0.03617    0.05714   -0.10969
 29 Cu   -0.11683    0.03659   -0.05102
 30 Cu    0.01052    0.08935   -0.03072
 31 Cu   -0.07340    0.10180    0.17100
 32 Cu   -0.24274    0.05373    0.07365
 33 Cu   -0.03147    0.00264    0.11378
 34 Cu    0.19786    0.24578    0.12792
 35 Cu   -0.13222   -0.18534    0.08675
 36 Cu    0.01832    0.06798   -0.01471
 37 Cu    0.11631    0.11793    0.10808
 38 Cu    0.01632   -0.14839    0.04858
 39 Cu    0.02309   -0.06409    0.07230
 40 Cu    0.01543    0.00881    0.08768
 41 Cu    0.01609   -0.02081   -0.02959
 42 Cu   -0.04336   -0.04318    0.17170
 43 Cu    0.02019    0.02491    0.01995
 44 Cu    0.01010    0.01970    0.07207
 45 Cu    0.13567    0.14312   -0.08671
 46 Cu    0.17264    0.00252   -0.08323
 47 Cu   -0.01070    0.08333    0.27200
 48 Cu   -0.05867   -0.01835    0.01643
 49 Cu    0.09986    0.02351    0.14170
 50 Cu    0.03602    0.00310   -0.06834
 51 Cu    0.11130    0.03716   -0.03187
 52 Cu   -0.06594   -0.09626    0.12108
 53 Cu   -0.03270   -0.10937    0.03508
 54 Cl   -0.04684    0.06625    0.08100
 55 Cl    0.37285   -0.07988   -0.05094
 56 Cl   -0.01751   -0.01997    0.34935
 57 Cl    0.07079    0.01084    0.01943
 58 Cl   -0.13306   -0.02089    0.15083
 59 Cl   -0.26853    0.17449    0.02416
 60 Cl    0.00791   -0.10213   -0.04913
 61 Cl   -0.04872    0.15188   -0.03397
 62 Cl    0.04473   -0.05172   -0.25213
 63 Cl    0.16512   -0.05055    0.03575
 64 Cl    0.11020   -0.05515    0.16616
 65 Cl   -0.11589    0.02458   -0.09719
 66 Cl   -0.08387   -0.03445    0.12154
 67 Cl    0.29877   -0.14798   -0.15010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.860004   -0.000639   10.051736    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.173535    2.433922    9.963505    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.256030    0.028341   10.082391    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.617348    2.340424    9.981966    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883112    3.116298   12.065406    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.546364    0.830786   12.112051    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.479295    3.056740   12.170984    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.176348    0.820621   12.150160    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.483849    1.572228   14.283939    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.799092    3.836351   14.268134    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.850053    1.570333   14.247740    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.171746    3.806587   14.262933    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.837781    0.045205   16.395452    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.158506    2.326007   16.413368    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.233399    0.033786   16.362067    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.534449    2.300378   16.424715    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.865965    3.122693   18.580112    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.549144    0.797666   18.508558    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508833    3.038854   18.680837    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.190047    0.787782   18.473865    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.496810    1.450110   20.665911    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.867044    3.777817   20.859557    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.879685    1.536053   20.524453    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.220139    3.847933   20.800401    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.433563    4.600457   10.236915    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.896593    4.649441    8.564698    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.157214    5.371205   12.207313    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.835179    5.352738   12.127011    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.088738    6.086779   14.278085    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512664    6.092273   14.270042    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.480148    4.540439   16.394169    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.869766    4.550459   16.324971    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.216617    5.267421   18.503867    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816759    5.272794   18.446069    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.074273    5.941341   20.426817    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.520369    6.116495   20.510016    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.445191    0.055725   10.074169    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.781483    2.311813    9.972603    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.111454    3.096948   12.101618    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.782882    0.856814   12.138539    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.094552    1.575533   14.250192    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.408184    3.822309   14.219573    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.476319    0.060494   16.333722    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.775579    2.302253   16.439203    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116675    3.091604   18.598966    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.792326    0.755844   18.505095    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.082888    1.479481   20.583758    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.591685    3.875798   22.850371    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.204590    4.643842   10.038949    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.430689    5.350572   12.105472    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.703470    6.105157   14.244289    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.098218    4.545862   16.370314    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.448871    5.332098   18.405032    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.731093    5.999722   20.522430    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.768423    2.377075   22.654339    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.161851    4.549777    8.008720    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.093764    4.382097   24.946485    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.191481   -0.291039    4.368165    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.942944    5.833745    5.033197    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.024799    0.181106   26.286426    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.551931    5.232551   22.572456    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.761887    0.374193    8.205872    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.365518    4.538476    6.306554    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.388323   -0.567730   22.392609    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.585459    2.300520   22.531368    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.190668    3.268693    8.239395    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.314215    1.209676    8.143845    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.547659    5.814174   25.815318    ( 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 05:31:35 -4597.208831  -1.87
iter:   2 05:32:33 -4596.747148  -3.03  -2.44
iter:   3 05:33:26 -4596.729363  -3.80  -2.60
iter:   4 05:34:29 -4596.749987c -3.50  -2.68
iter:   5 05:35:22 -4596.639872c -4.12  -2.57
iter:   6 05:36:19 -4596.639198c -4.76  -2.77
iter:   7 05:37:26 -4596.639487c -4.32  -2.97
iter:   8 05:38:42 -4596.644656c -4.65  -2.96
iter:   9 05:39:51 -4596.640155c -5.27  -3.14
iter:  10 05:40:45 -4596.632737c -4.75  -3.27
iter:  11 05:41:41 -4596.639032c -5.54  -3.49
iter:  12 05:42:43 -4596.639467c -5.75  -3.67
iter:  13 05:43:40 -4596.639412c -5.90  -3.70
iter:  14 05:44:37 -4596.638586c -5.81  -3.89
iter:  15 05:45:25 -4596.639058c -6.24  -3.91
iter:  16 05:46:31 -4596.637509c -6.56  -4.18c
iter:  17 05:47:47 -4596.638137c -6.87  -4.25c
iter:  18 05:48:56 -4596.638210c -6.73  -4.33c
iter:  19 05:50:03 -4596.638754c -7.46c -4.34c

Converged after 19 iterations.

Dipole moment: (20.956497, -2.651784, -0.025636) |e|*Ang

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

Kinetic:       +519.883897
Potential:     -548.071115
External:        +0.000000
XC:            -4567.435829
Entropy (-ST):   -0.686780
Local:           -0.672317
--------------------------
Free energy:   -4596.982144
Extrapolated:  -4596.638754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.42300    1.49377
  0   345      0.56282    0.84324
  0   346      0.64662    0.47946
  0   347      0.74928    0.20299

  1   344      0.24345    1.89345
  1   345      0.29857    1.82207
  1   346      0.38213    1.63238
  1   347      0.44684    1.39844


Fermi level: 0.53120

No gap

Forces in eV/Ang:
  0 Cu   -0.01042    0.07931   -0.08851
  1 Cu    0.02692   -0.08716   -0.00927
  2 Cu   -0.00180   -0.10331    0.02361
  3 Cu    0.03145   -0.03221   -0.00662
  4 Cu   -0.02411    0.00568    0.05639
  5 Cu    0.04497   -0.00288    0.01775
  6 Cu    0.02158   -0.02292   -0.11260
  7 Cu   -0.00380    0.06067   -0.07665
  8 Cu   -0.02867   -0.00011    0.00703
  9 Cu   -0.01667   -0.09113   -0.05236
 10 Cu    0.05040   -0.03181    0.04947
 11 Cu    0.01572    0.08418   -0.03275
 12 Cu    0.06054   -0.03939   -0.09435
 13 Cu    0.01633   -0.06880    0.04223
 14 Cu    0.04208   -0.06479    0.06407
 15 Cu    0.05275    0.08524   -0.06310
 16 Cu    0.04534   -0.05421   -0.05819
 17 Cu    0.04186    0.03859   -0.09197
 18 Cu   -0.00998    0.00807   -0.17991
 19 Cu   -0.05687    0.04809   -0.01748
 20 Cu   -0.08625    0.09304   -0.00813
 21 Cu   -0.13788   -0.08273   -0.10627
 22 Cu   -0.13433   -0.05886   -0.05993
 23 Cu   -0.04567   -0.08384   -0.08456
 24 Cu    0.01453   -0.00346   -0.46295
 25 Cu   -0.17180   -0.07382   -0.23315
 26 Cu    0.01361    0.00405   -0.07699
 27 Cu   -0.03451    0.05269    0.19172
 28 Cu    0.05126    0.07093   -0.08507
 29 Cu   -0.11648    0.03737   -0.03545
 30 Cu   -0.01532    0.06944    0.00481
 31 Cu   -0.04639    0.08010    0.13489
 32 Cu   -0.18172    0.07279   -0.02861
 33 Cu   -0.06411    0.00452    0.12372
 34 Cu    0.19863    0.18982    0.22789
 35 Cu   -0.06141   -0.12267    0.04404
 36 Cu    0.02552    0.06090   -0.02431
 37 Cu    0.01829    0.12329    0.06209
 38 Cu    0.00554   -0.11891    0.05401
 39 Cu    0.03325   -0.07237    0.05142
 40 Cu    0.01035   -0.03024    0.11252
 41 Cu    0.01308    0.01597    0.02387
 42 Cu   -0.02098   -0.07408    0.17800
 43 Cu    0.02595    0.05063   -0.02129
 44 Cu    0.01606    0.02093    0.02298
 45 Cu    0.07429    0.15556   -0.04395
 46 Cu    0.12737    0.08396   -0.07580
 47 Cu    0.04912    0.02122    0.30687
 48 Cu   -0.03152   -0.01283    0.05372
 49 Cu    0.04444    0.04021    0.06273
 50 Cu    0.03020   -0.00769    0.00441
 51 Cu    0.05400    0.03163   -0.06520
 52 Cu   -0.06462   -0.15599    0.03141
 53 Cu   -0.00748   -0.11930    0.06624
 54 Cl   -0.10465    0.05048    0.07774
 55 Cl    0.16317   -0.07021    0.09068
 56 Cl   -0.00412   -0.03527    0.28824
 57 Cl    0.15028   -0.01920    0.05581
 58 Cl   -0.20012   -0.00110    0.11363
 59 Cl   -0.09159    0.03691   -0.03500
 60 Cl    0.00833   -0.12479    0.02699
 61 Cl   -0.07987    0.15648   -0.12824
 62 Cl    0.05717   -0.03044   -0.18440
 63 Cl    0.11203   -0.01786   -0.09310
 64 Cl    0.07455    0.02811    0.16234
 65 Cl   -0.02041   -0.02414   -0.09033
 66 Cl   -0.09967    0.00179    0.05914
 67 Cl    0.13928   -0.02284   -0.07628

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.854812   -0.000022   10.038032    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.173998    2.437477    9.941989    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.258878    0.012606   10.073681    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.606117    2.324727    9.950788    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.888277    3.106809   12.050828    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.553439    0.837344   12.103973    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.467369    3.054976   12.148122    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.164335    0.821362   12.151606    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.476845    1.579804   14.284770    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.807009    3.828594   14.258366    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.843500    1.576418   14.237905    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.175445    3.807762   14.252027    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.840460    0.071056   16.384081    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.150208    2.331445   16.419431    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.245824    0.024703   16.347321    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.525285    2.313188   16.416445    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.859561    3.129160   18.577249    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.558436    0.818974   18.498453    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.517230    3.036861   18.684041    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.190600    0.780200   18.481600    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.498645    1.410673   20.645520    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.817310    3.778764   20.862578    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.891497    1.510229   20.512062    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.209962    3.847797   20.780390    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.423239    4.603795   10.211093    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.858057    4.657564    8.430670    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.168062    5.364638   12.195872    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822105    5.345294   12.124065    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.085216    6.082753   14.273241    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515976    6.094694   14.256277    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.490561    4.551225   16.381659    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.866515    4.567424   16.331369    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204606    5.260649   18.519687    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818770    5.283912   18.438563    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.059742    5.955594   20.440754    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.491503    6.100504   20.498512    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.442587    0.066380   10.101132    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.819135    2.314448   10.010664    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123108    3.091450   12.099294    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.784647    0.856648   12.150227    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.094452    1.585294   14.245901    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.416233    3.816883   14.210271    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.475303    0.073630   16.329455    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.776609    2.304423   16.451635    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.117045    3.105394   18.628157    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.822128    0.751209   18.488272    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.086074    1.454419   20.584759    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.578385    3.888356   23.049533    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.200203    4.651227   10.047037    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438182    5.345070   12.129125    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.707936    6.111464   14.228524    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.115556    4.556846   16.378106    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.444899    5.354277   18.431768    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.705318    6.003106   20.526523    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.824469    2.391038   22.644333    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.193127    4.577688    7.959642    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.086004    4.388785   25.132357    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.201906   -0.308936    4.284829    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.937164    5.792988    5.020600    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.007977    0.192625   26.388238    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.569671    5.238111   22.562496    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.766671    0.355374    8.226868    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.349093    4.516962    6.177354    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.417553   -0.627121   22.445808    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.592898    2.288660   22.522598    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.171024    3.310095    8.225738    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.317658    1.205907    8.139746    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.542785    5.825791   25.860670    ( 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 05:51:32 -4597.598268  -1.61
iter:   2 05:52:24 -4597.031764  -2.77  -2.34
iter:   3 05:53:14 -4597.137582  -3.30  -2.43
iter:   4 05:54:06 -4596.887191c -3.86  -2.40
iter:   5 05:54:56 -4596.933397c -3.05  -2.58
iter:   6 05:55:47 -4596.856345c -4.43  -2.34
iter:   7 05:56:57 -4596.750004c -3.98  -2.46
iter:   8 05:57:49 -4596.768346c -4.22  -2.84
iter:   9 05:58:45 -4596.747774c -5.44  -2.79
iter:  10 05:59:55 -4596.740239c -4.57  -2.91
iter:  11 06:00:52 -4596.747271c -4.63  -2.99
iter:  12 06:01:47 -4596.755512c -4.87  -3.13
iter:  13 06:02:42 -4596.749240c -5.34  -3.31
iter:  14 06:03:44 -4596.744929c -5.65  -3.54
iter:  15 06:04:47 -4596.742308c -5.66  -3.69
iter:  16 06:05:45 -4596.742161c -7.10  -3.84
iter:  17 06:06:45 -4596.745094c -6.28  -3.93
iter:  18 06:07:41 -4596.742883c -6.88  -3.99
iter:  19 06:08:45 -4596.743784c -6.33  -4.15c
iter:  20 06:09:45 -4596.742730c -7.03  -4.27c
iter:  21 06:10:41 -4596.742842c -7.78c -4.36c

Converged after 21 iterations.

Dipole moment: (20.580003, -5.498114, -0.016169) |e|*Ang

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

Kinetic:       +517.861297
Potential:     -546.855528
External:        +0.000000
XC:            -4566.721055
Entropy (-ST):   -0.703696
Local:           -0.675708
--------------------------
Free energy:   -4597.094690
Extrapolated:  -4596.742842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.40272    1.52172
  0   345      0.54437    0.87116
  0   346      0.63119    0.48933
  0   347      0.73935    0.19791

  1   344      0.25459    1.86662
  1   345      0.28798    1.81855
  1   346      0.38436    1.58529
  1   347      0.41225    1.48616


Fermi level: 0.51846

No gap

Forces in eV/Ang:
  0 Cu    0.00074    0.03962   -0.01387
  1 Cu    0.05719   -0.08098   -0.00079
  2 Cu    0.00755   -0.05139    0.11170
  3 Cu    0.07074    0.01846    0.01559
  4 Cu   -0.06224    0.04261    0.03073
  5 Cu   -0.02007   -0.04455   -0.02018
  6 Cu    0.08374   -0.03128   -0.05976
  7 Cu    0.04186    0.01537   -0.08110
  8 Cu   -0.01457   -0.00886   -0.00348
  9 Cu   -0.04052   -0.05794   -0.01291
 10 Cu    0.08383   -0.04390    0.08170
 11 Cu    0.00077    0.10107    0.02516
 12 Cu    0.07015   -0.12560   -0.07636
 13 Cu    0.05036   -0.01202    0.02319
 14 Cu    0.00974   -0.01032    0.09430
 15 Cu    0.06575    0.07990   -0.03555
 16 Cu    0.04207   -0.07618   -0.04878
 17 Cu    0.01271   -0.06075   -0.09140
 18 Cu   -0.04657    0.00391   -0.22754
 19 Cu   -0.00818    0.10844   -0.13181
 20 Cu   -0.08209    0.23528    0.02853
 21 Cu    0.00477   -0.13312   -0.08163
 22 Cu   -0.17251    0.01378    0.04434
 23 Cu   -0.11500   -0.18179   -0.02503
 24 Cu    0.05438   -0.05975   -0.55750
 25 Cu   -0.02627   -0.11903   -0.36185
 26 Cu   -0.02777    0.02643   -0.06446
 27 Cu    0.02635    0.06340    0.12759
 28 Cu    0.07080    0.08752   -0.04903
 29 Cu   -0.11707    0.03797   -0.01357
 30 Cu   -0.04511    0.03851    0.04849
 31 Cu   -0.00883    0.04925    0.09264
 32 Cu   -0.10598    0.09178   -0.17290
 33 Cu   -0.11016    0.00449    0.13177
 34 Cu    0.18654    0.08606    0.34099
 35 Cu    0.03659   -0.03945   -0.00128
 36 Cu    0.03369    0.05611   -0.04160
 37 Cu   -0.11633    0.12245   -0.01858
 38 Cu    0.00063   -0.07301    0.07029
 39 Cu    0.04419   -0.07842    0.02232
 40 Cu    0.00353   -0.08399    0.14599
 41 Cu    0.01059    0.06535    0.09911
 42 Cu    0.00739   -0.11338    0.18706
 43 Cu    0.03312    0.08990   -0.07435
 44 Cu    0.02207    0.02302   -0.03109
 45 Cu   -0.00240    0.17001    0.01610
 46 Cu    0.07630    0.19589   -0.05385
 47 Cu    0.08786   -0.08357    0.38404
 48 Cu    0.00477   -0.00824    0.09876
 49 Cu   -0.02697    0.06225   -0.05467
 50 Cu    0.02798   -0.02407    0.10761
 51 Cu   -0.02121    0.02661   -0.09711
 52 Cu   -0.06494   -0.24210   -0.09043
 53 Cu    0.03281   -0.15010    0.13269
 54 Cl   -0.16208    0.04940    0.04843
 55 Cl   -0.10230   -0.06103    0.26023
 56 Cl    0.00048   -0.04795    0.19183
 57 Cl    0.25686   -0.05587    0.11755
 58 Cl   -0.28059    0.03280    0.04671
 59 Cl    0.13908   -0.13571   -0.13609
 60 Cl    0.01657   -0.14740    0.12826
 61 Cl   -0.13691    0.15930   -0.25471
 62 Cl    0.06920   -0.00219   -0.08628
 63 Cl    0.06021    0.04009   -0.25887
 64 Cl    0.04794    0.11968    0.13222
 65 Cl    0.12226   -0.08680   -0.07725
 66 Cl   -0.10970    0.05374   -0.03009
 67 Cl   -0.06299    0.13517    0.03220

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.851704    0.004576   10.020890    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.169679    2.437169    9.939395    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.260978    0.004111   10.076314    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.609215    2.325027    9.939416    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.886693    3.106732   12.053473    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.557274    0.841357   12.096864    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.464459    3.057789   12.134806    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.159702    0.826775   12.142372    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.472406    1.585289   14.280995    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.806078    3.826209   14.250487    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.842400    1.578128   14.238724    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.175233    3.813693   14.248228    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.841002    0.075623   16.376719    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.148103    2.333642   16.421983    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.248903    0.022384   16.345390    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.522990    2.321420   16.414104    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.862721    3.132195   18.576813    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.564521    0.826925   18.494787    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.520706    3.039362   18.684863    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.188762    0.785049   18.475223    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.494081    1.397240   20.638846    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.801007    3.765087   20.881940    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.898441    1.504268   20.515211    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.211941    3.847003   20.782539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.419799    4.605631   10.190181    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.842675    4.658357    8.283883    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.174242    5.366440   12.192173    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819041    5.348871   12.120775    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.084515    6.088621   14.264370    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511630    6.099805   14.249823    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.489759    4.557385   16.378162    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.865133    4.575921   16.333659    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197271    5.263939   18.522825    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814972    5.284544   18.439820    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.058838    5.954990   20.417293    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.482355    6.088748   20.500990    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.443811    0.074410   10.098702    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.826206    2.318840   10.019106    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.125595    3.090416   12.095444    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.785074    0.855842   12.150296    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.092852    1.589255   14.247428    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.416328    3.818613   14.207138    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.472596    0.078287   16.327255    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.775278    2.310902   16.453594    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.118409    3.114943   18.641667    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.833822    0.759100   18.481079    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.090995    1.452032   20.585858    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.586966    3.891823   23.249319    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.205172    4.654697   10.039380    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439239    5.348115   12.131183    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.708286    6.115665   14.223095    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118861    4.561939   16.370761    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.445341    5.358527   18.419601    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.694367    5.998642   20.532066    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.849005    2.373052   22.659910    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.179411    4.609957    7.941951    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.104856    4.417073   25.294947    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.227001   -0.348698    4.191818    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.949316    5.750474    4.970800    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.001947    0.187980   26.503505    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.602577    5.247085   22.577693    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.772369    0.333951    8.217780    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.315908    4.517392    6.052842    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.382667   -0.689346   22.451872    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.582656    2.315009   22.534640    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.159782    3.302601    8.211073    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.341566    1.203179    8.123361    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.539165    5.827559   25.961425    ( 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 06:12:07 -4597.722792  -1.75
iter:   2 06:13:04 -4596.988595  -2.73  -2.36
iter:   3 06:14:05 -4597.096746  -3.50  -2.53
iter:   4 06:15:00 -4596.973611c -4.41  -2.59
iter:   5 06:16:06 -4596.880649c -4.20  -2.70
iter:   6 06:17:00 -4597.076698c -3.59  -2.78
iter:   7 06:17:55 -4596.993460c -4.94  -2.42
iter:   8 06:18:52 -4596.885827c -3.94  -2.51
iter:   9 06:19:55 -4596.842423c -4.29  -2.98
iter:  10 06:21:07 -4596.843235c -5.05  -3.13
iter:  11 06:22:00 -4596.859130c -4.89  -3.23
iter:  12 06:23:01 -4596.861523c -5.42  -3.48
iter:  13 06:23:55 -4596.858853c -6.09  -3.38
iter:  14 06:24:46 -4596.850526c -5.68  -3.62
iter:  15 06:25:49 -4596.853960c -6.28  -3.73
iter:  16 06:26:41 -4596.850574c -5.87  -3.81
iter:  17 06:28:09 -4596.851050c -6.64  -3.96
iter:  18 06:29:15 -4596.851227c -6.69  -4.06c
iter:  19 06:30:27 -4596.851339c -7.27  -4.26c
iter:  20 06:31:19 -4596.850251c -7.10  -4.40c
iter:  21 06:32:10 -4596.850731c -7.93c -4.56c

Converged after 21 iterations.

Dipole moment: (20.382108, -7.479995, 0.006490) |e|*Ang

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

Kinetic:       +516.571819
Potential:     -546.202316
External:        +0.000000
XC:            -4566.180375
Entropy (-ST):   -0.714418
Local:           -0.682650
--------------------------
Free energy:   -4597.207940
Extrapolated:  -4596.850731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.40259    1.54155
  0   345      0.54779    0.88094
  0   346      0.63713    0.48735
  0   347      0.74751    0.19305

  1   344      0.27085    1.85246
  1   345      0.29779    1.81115
  1   346      0.39144    1.57978
  1   347      0.39725    1.56015


Fermi level: 0.52387

No gap

Forces in eV/Ang:
  0 Cu    0.02399    0.01225    0.02126
  1 Cu    0.07892   -0.08858   -0.00456
  2 Cu   -0.03259    0.02218    0.07873
  3 Cu    0.03817    0.02914    0.03196
  4 Cu   -0.06345    0.05576    0.00981
  5 Cu   -0.03888   -0.04716   -0.01372
  6 Cu    0.09324   -0.02243   -0.03389
  7 Cu    0.06246   -0.00465   -0.07026
  8 Cu   -0.00380   -0.01271   -0.00434
  9 Cu   -0.04725   -0.02127    0.00384
 10 Cu    0.08691   -0.03385    0.06401
 11 Cu    0.00010    0.08535    0.03826
 12 Cu    0.06391   -0.14386   -0.05490
 13 Cu    0.05972    0.02119   -0.00743
 14 Cu   -0.00460    0.02484    0.09112
 15 Cu    0.06764    0.06034   -0.01742
 16 Cu    0.02169   -0.08406   -0.02616
 17 Cu   -0.00041   -0.09319   -0.05787
 18 Cu   -0.05708    0.01464   -0.21341
 19 Cu    0.00995    0.10444   -0.12831
 20 Cu   -0.05155    0.27582    0.02665
 21 Cu    0.06896   -0.11044   -0.06243
 22 Cu   -0.18362    0.03795    0.09676
 23 Cu   -0.13337   -0.20899   -0.02872
 24 Cu    0.10152   -0.08014   -0.47291
 25 Cu   -0.07295   -0.14242   -0.37736
 26 Cu   -0.04584    0.00644   -0.07066
 27 Cu    0.03623    0.04530    0.05618
 28 Cu    0.06335    0.07180   -0.03042
 29 Cu   -0.08723    0.02554    0.00284
 30 Cu   -0.04089    0.01935    0.04917
 31 Cu    0.01622    0.01829    0.04792
 32 Cu   -0.06158    0.09320   -0.18125
 33 Cu   -0.14082    0.00328    0.04262
 34 Cu    0.16671    0.03644    0.45004
 35 Cu    0.06136   -0.00141    0.01583
 36 Cu    0.03731    0.05412   -0.04970
 37 Cu   -0.14153    0.10470   -0.04031
 38 Cu    0.00444   -0.03902    0.07712
 39 Cu    0.03928   -0.06654    0.01706
 40 Cu    0.00268   -0.09326    0.13342
 41 Cu    0.00866    0.07802    0.11319
 42 Cu    0.03135   -0.09996    0.15624
 43 Cu    0.03658    0.09055   -0.09144
 44 Cu    0.03085    0.01632   -0.05103
 45 Cu   -0.04520    0.13678    0.07249
 46 Cu    0.04864    0.20732   -0.01157
 47 Cu   -0.01778   -0.23272    0.27725
 48 Cu   -0.01028   -0.02820    0.09664
 49 Cu   -0.04579    0.06266   -0.09584
 50 Cu    0.02057   -0.02850    0.13698
 51 Cu   -0.07014    0.02567   -0.08289
 52 Cu   -0.05517   -0.23067   -0.06264
 53 Cu    0.03780   -0.13310    0.12177
 54 Cl   -0.09106    0.14108    0.00977
 55 Cl   -0.07728   -0.11341    0.21384
 56 Cl    0.02973   -0.02799    0.19237
 57 Cl    0.19366   -0.02937    0.11246
 58 Cl   -0.26577    0.03418    0.03535
 59 Cl    0.14633   -0.14651   -0.15662
 60 Cl    0.00887   -0.14928    0.08567
 61 Cl   -0.16306    0.15388   -0.21289
 62 Cl    0.11530   -0.03723   -0.04239
 63 Cl    0.09933    0.03827   -0.28634
 64 Cl    0.03501    0.11257    0.07419
 65 Cl    0.20800   -0.01973   -0.05003
 66 Cl   -0.11283    0.08576   -0.03351
 67 Cl   -0.11102    0.17248    0.06007

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.848597    0.009174   10.003748    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.165360    2.436860    9.936802    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.263077   -0.004385   10.078947    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.612314    2.325327    9.928044    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.885110    3.106655   12.056118    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.561109    0.845370   12.089756    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.461549    3.060602   12.121490    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.155069    0.832188   12.133138    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.467968    1.590775   14.277219    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.805147    3.823825   14.242608    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.841299    1.579837   14.239542    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.175020    3.819624   14.244429    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.841545    0.080191   16.369356    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.145998    2.335838   16.424534    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.251983    0.020066   16.343460    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.520695    2.329653   16.411762    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.865880    3.135229   18.576376    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570607    0.834876   18.491121    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.524181    3.041863   18.685685    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.186924    0.789898   18.468846    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.489516    1.383807   20.632171    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.784705    3.751409   20.901302    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.905384    1.498306   20.518359    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.213921    3.846209   20.784687    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.416358    4.607468   10.169268    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.827294    4.659150    8.137096    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.180422    5.368242   12.188473    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.815978    5.352448   12.117485    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.083815    6.094490   14.255500    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.507284    6.104916   14.243370    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.488957    4.563544   16.374665    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.863751    4.584417   16.335948    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.189935    5.267229   18.525964    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.811175    5.285175   18.441077    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.057934    5.954386   20.393832    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.473208    6.076991   20.503469    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.445035    0.082441   10.096271    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.833277    2.323231   10.027548    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128082    3.089383   12.091595    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.785502    0.855036   12.150365    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.091252    1.593215   14.248955    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.416424    3.820344   14.204004    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.469890    0.082944   16.325056    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.773947    2.317381   16.455552    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119774    3.124493   18.655176    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.845516    0.766992   18.473885    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.095915    1.449645   20.586957    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.595548    3.895290   23.449105    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.210141    4.658166   10.031723    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440297    5.351161   12.133240    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.708637    6.119865   14.217667    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122165    4.567031   16.363415    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.445783    5.362778   18.407433    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.683415    5.994177   20.537609    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.873542    2.355067   22.675486    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.165695    4.642225    7.924260    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.123707    4.445362   25.457537    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.252095   -0.388460    4.098807    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.961468    5.707961    4.921000    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.995917    0.183334   26.618772    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.635483    5.256058   22.592890    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.778068    0.312528    8.208692    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.282723    4.517823    5.928331    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.347780   -0.751571   22.457936    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.572414    2.341358   22.546681    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.148540    3.295108    8.196408    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.365475    1.200450    8.106975    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.535546    5.829326   26.062179    ( 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 06:33:31 -4597.912343  -1.73
iter:   2 06:34:22 -4597.031394  -2.72  -2.34
iter:   3 06:35:14 -4597.143460  -3.55  -2.55
iter:   4 06:36:07 -4597.019330c -4.41  -2.61
iter:   5 06:37:01 -4596.911607c -3.98  -2.71
iter:   6 06:37:54 -4597.122002c -3.70  -2.77
iter:   7 06:38:51 -4596.993863c -5.17  -2.44
iter:   8 06:39:47 -4596.924776c -4.38  -2.60
iter:   9 06:40:45 -4596.906670c -4.21  -2.91
iter:  10 06:41:40 -4596.951235c -4.65  -2.93
iter:  11 06:42:38 -4596.917161c -5.38  -2.77
iter:  12 06:43:51 -4596.908855c -4.79  -2.87
iter:  13 06:45:08 -4596.916749c -5.47  -3.35
iter:  14 06:46:25 -4596.918681c -5.20  -3.37
iter:  15 06:47:38 -4596.915291c -5.56  -3.46
iter:  16 06:48:32 -4596.911780c -6.18  -3.60
iter:  17 06:49:32 -4596.913672c -5.60  -3.59
iter:  18 06:50:29 -4596.915117c -5.84  -3.48
iter:  19 06:51:24 -4596.909824c -5.96  -3.69
iter:  20 06:52:10 -4596.910064c -6.28  -3.84
iter:  21 06:52:56 -4596.908614c -6.49  -3.93
iter:  22 06:54:01 -4596.908990c -7.53c -4.19c

Converged after 22 iterations.

Dipole moment: (19.947763, -9.418180, 0.024666) |e|*Ang

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

Kinetic:       +515.608843
Potential:     -545.827076
External:        +0.000000
XC:            -4565.644996
Entropy (-ST):   -0.722833
Local:           -0.684344
--------------------------
Free energy:   -4597.270406
Extrapolated:  -4596.908990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.40787    1.54567
  0   345      0.55363    0.88389
  0   346      0.64549    0.48032
  0   347      0.75545    0.19045

  1   344      0.28524    1.84122
  1   345      0.30297    1.81329
  1   346      0.38266    1.62808
  1   347      0.39735    1.58152


Fermi level: 0.53031

No gap

Forces in eV/Ang:
  0 Cu    0.04486   -0.01316    0.05478
  1 Cu    0.10241   -0.09969   -0.00810
  2 Cu   -0.07030    0.10055    0.04283
  3 Cu    0.00163    0.03629    0.04565
  4 Cu   -0.06372    0.06943   -0.01583
  5 Cu   -0.05739   -0.05137   -0.00508
  6 Cu    0.10334   -0.01269   -0.00490
  7 Cu    0.08005   -0.02596   -0.05433
  8 Cu    0.00629   -0.01782   -0.00460
  9 Cu   -0.05192    0.01366    0.02086
 10 Cu    0.08805   -0.02254    0.04832
 11 Cu   -0.00256    0.06724    0.05353
 12 Cu    0.05736   -0.15836   -0.03238
 13 Cu    0.06679    0.05292   -0.03485
 14 Cu   -0.01734    0.06096    0.08868
 15 Cu    0.07017    0.03967    0.00003
 16 Cu    0.00423   -0.09333   -0.00818
 17 Cu   -0.01407   -0.12687   -0.03019
 18 Cu   -0.06882    0.01988   -0.19825
 19 Cu    0.02845    0.09895   -0.11958
 20 Cu   -0.02032    0.31348    0.02317
 21 Cu    0.14251   -0.08379   -0.03192
 22 Cu   -0.19823    0.06459    0.15177
 23 Cu   -0.16524   -0.23358   -0.02517
 24 Cu    0.14872   -0.10142   -0.39147
 25 Cu   -0.09734   -0.15130   -0.37466
 26 Cu   -0.06329   -0.01397   -0.07855
 27 Cu    0.04606    0.02617   -0.01051
 28 Cu    0.05526    0.05647   -0.00885
 29 Cu   -0.05683    0.01590    0.02016
 30 Cu   -0.03486    0.00000    0.05095
 31 Cu    0.04063   -0.01473    0.00580
 32 Cu   -0.01575    0.09812   -0.18990
 33 Cu   -0.17778    0.00582   -0.05393
 34 Cu    0.15778   -0.01591    0.57803
 35 Cu    0.08632    0.03374    0.03893
 36 Cu    0.04327    0.05129   -0.05739
 37 Cu   -0.16105    0.08696   -0.06748
 38 Cu    0.00790   -0.00615    0.08657
 39 Cu    0.03761   -0.05280    0.01367
 40 Cu    0.00336   -0.10262    0.12152
 41 Cu    0.00847    0.08730    0.12991
 42 Cu    0.05491   -0.08525    0.12793
 43 Cu    0.04045    0.08903   -0.10666
 44 Cu    0.03798    0.00687   -0.07250
 45 Cu   -0.08747    0.10163    0.12862
 46 Cu    0.02327    0.21576    0.03338
 47 Cu   -0.13176   -0.33757    0.05317
 48 Cu   -0.02745   -0.04743    0.09882
 49 Cu   -0.06282    0.05901   -0.13989
 50 Cu    0.01430   -0.03254    0.16959
 51 Cu   -0.11651    0.02513   -0.06646
 52 Cu   -0.04493   -0.21162   -0.02936
 53 Cu    0.03828   -0.13000    0.12262
 54 Cl   -0.02097    0.24080    0.00861
 55 Cl   -0.05113   -0.16565    0.16201
 56 Cl    0.07158    0.02134    0.28939
 57 Cl    0.13489   -0.01151    0.08651
 58 Cl   -0.26586    0.03198   -0.01063
 59 Cl    0.18916   -0.18187   -0.15254
 60 Cl   -0.01494   -0.14596    0.03777
 61 Cl   -0.19045    0.15778   -0.16436
 62 Cl    0.16516   -0.09172   -0.04075
 63 Cl    0.15820   -0.01488   -0.29735
 64 Cl    0.01150    0.11980    0.02494
 65 Cl    0.27525    0.03543   -0.03701
 66 Cl   -0.12724    0.11514   -0.04232
 67 Cl   -0.14785    0.20257    0.12202

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.847035    0.013827    9.989563    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.170553    2.427037    9.928011    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.261541   -0.011615   10.083237    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.614102    2.321299    9.916650    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881779    3.107117   12.053546    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.563874    0.846158   12.081392    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.462310    3.062451   12.102319    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.152921    0.835749   12.122873    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.462586    1.594389   14.275702    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.804136    3.818471   14.236144    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.844857    1.581013   14.240899    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.175956    3.830239   14.240984    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.847754    0.080357   16.356183    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.146519    2.341533   16.424803    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.258328    0.018686   16.345067    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.522996    2.342530   16.405214    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.867838    3.131231   18.574121    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577193    0.839738   18.479882    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.524847    3.044033   18.668910    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.187253    0.796788   18.459899    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.483976    1.384381   20.627106    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.764910    3.739252   20.907567    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.899400    1.490835   20.531605    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.198100    3.829804   20.775341    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.421996    4.605879   10.122859    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.793637    4.650666    7.974793    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.186625    5.364562   12.173383    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809554    5.354024   12.118436    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.087528    6.102512   14.247318    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.499244    6.110597   14.234626    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.489026    4.572487   16.371421    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.864770    4.595168   16.342698    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.175726    5.274696   18.520848    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.798581    5.290395   18.438601    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.064118    5.960202   20.423155    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.461968    6.061980   20.510648    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.449911    0.096139   10.095690    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.838289    2.335174   10.042871    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.134352    3.084195   12.097070    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.789647    0.848809   12.155023    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.091432    1.591753   14.258692    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.420013    3.824625   14.207738    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.471333    0.083503   16.333260    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.776504    2.328637   16.452264    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.123177    3.135959   18.667914    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.857967    0.780594   18.472496    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.103723    1.457425   20.591197    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.587229    3.878252   23.648204    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.209496    4.661104   10.037673    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440799    5.355927   12.137317    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.712456    6.122431   14.220367    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123043    4.577006   16.355606    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438392    5.356794   18.409903    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.670581    5.980660   20.555633    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.903396    2.367252   22.682605    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.165536    4.653745    7.893867    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.134390    4.470229   25.639681    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.268347   -0.411354    4.026646    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.956399    5.668882    4.894323    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.990430    0.175467   26.705415    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.658633    5.248300   22.597069    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.766077    0.309362    8.196711    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.272183    4.509537    5.803754    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.355157   -0.810387   22.464684    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.572055    2.360702   22.551344    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.152908    3.297648    8.178000    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.370234    1.204143    8.092016    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.532289    5.842110   26.135578    ( 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 06:55:41 -4598.059931  -1.68
iter:   2 06:56:47 -4597.165005  -2.73  -2.34
iter:   3 06:57:46 -4597.194410  -3.79  -2.50
iter:   4 06:58:39 -4597.076958c -3.96  -2.62
iter:   5 06:59:32 -4597.113503c -4.16  -2.75
iter:   6 07:00:26 -4597.156317c -3.89  -2.78
iter:   7 07:01:47 -4597.042639c -4.16  -2.68
iter:   8 07:02:59 -4597.056455c -4.73  -3.00
iter:   9 07:03:57 -4597.063724c -5.00  -3.18
iter:  10 07:05:02 -4597.069781c -4.88  -3.18
iter:  11 07:05:55 -4597.052706c -5.43  -3.41
iter:  12 07:06:47 -4597.061120c -6.21  -3.54
iter:  13 07:07:41 -4597.059329c -5.00  -3.58
iter:  14 07:08:38 -4597.054559c -5.50  -3.63
iter:  15 07:09:31 -4597.056224c -6.43  -3.98
iter:  16 07:10:38 -4597.056761c -6.66  -4.08c
iter:  17 07:11:40 -4597.057208c -6.34  -4.09c
iter:  18 07:12:36 -4597.056766c -7.21  -4.07c
iter:  19 07:13:33 -4597.057542c -7.15  -4.19c
iter:  20 07:14:28 -4597.056702c -7.23  -4.29c
iter:  21 07:15:30 -4597.056292c -6.78  -4.34c
iter:  22 07:16:25 -4597.056887c -7.26  -4.39c
iter:  23 07:17:21 -4597.056258c -7.50c -4.54c

Converged after 23 iterations.

Dipole moment: (20.156132, -10.572635, 0.041864) |e|*Ang

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

Kinetic:       +512.305236
Potential:     -543.358906
External:        +0.000000
XC:            -4564.925534
Entropy (-ST):   -0.725160
Local:           -0.714473
--------------------------
Free energy:   -4597.418839
Extrapolated:  -4597.056258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.41906    1.54262
  0   345      0.56412    0.88309
  0   346      0.65996    0.46533
  0   347      0.76828    0.18617

  1   344      0.29572    1.84099
  1   345      0.30781    1.82238
  1   346      0.37420    1.68162
  1   347      0.41302    1.56358


Fermi level: 0.54063

No gap

Forces in eV/Ang:
  0 Cu    0.05614   -0.04116    0.07949
  1 Cu    0.09294   -0.07746    0.01310
  2 Cu   -0.11199    0.16484   -0.05525
  3 Cu   -0.03580    0.05352    0.05268
  4 Cu   -0.04095    0.06794   -0.02681
  5 Cu   -0.05912   -0.04441    0.01889
  6 Cu    0.08227    0.01414    0.03457
  7 Cu    0.08142   -0.03153   -0.03222
  8 Cu    0.02749   -0.01718   -0.01595
  9 Cu   -0.05114    0.06155    0.02218
 10 Cu    0.06854    0.00065    0.00580
 11 Cu   -0.00110    0.02672    0.03921
 12 Cu    0.03668   -0.13080    0.00282
 13 Cu    0.07066    0.05984   -0.06634
 14 Cu   -0.03145    0.11001    0.08217
 15 Cu    0.06675    0.00394    0.03672
 16 Cu   -0.01140   -0.08868    0.00458
 17 Cu   -0.02321   -0.14317    0.05432
 18 Cu   -0.07313    0.04370   -0.13538
 19 Cu    0.01855    0.02319   -0.00787
 20 Cu    0.01571    0.30321   -0.00004
 21 Cu    0.18260   -0.05368   -0.02972
 22 Cu   -0.19119    0.04018    0.10123
 23 Cu   -0.13586   -0.19929   -0.05251
 24 Cu    0.16940   -0.09662   -0.18489
 25 Cu    0.02746   -0.08558   -0.27879
 26 Cu   -0.07232   -0.04108   -0.06972
 27 Cu    0.04841    0.00175   -0.10487
 28 Cu    0.03148    0.02949    0.00441
 29 Cu   -0.00471    0.00132    0.02743
 30 Cu   -0.03306   -0.02331    0.02996
 31 Cu    0.04027   -0.04829   -0.02991
 32 Cu    0.02391    0.09207   -0.11949
 33 Cu   -0.07515    0.05309    0.03880
 34 Cu    0.02611   -0.06647    0.36526
 35 Cu    0.08507    0.08761   -0.02853
 36 Cu    0.03892    0.00794   -0.05895
 37 Cu   -0.13197    0.04329   -0.12715
 38 Cu    0.00649    0.03045    0.08204
 39 Cu    0.02903   -0.01991    0.01471
 40 Cu    0.00912   -0.08270    0.07599
 41 Cu    0.00067    0.08114    0.11114
 42 Cu    0.07902   -0.04632    0.07730
 43 Cu    0.04106    0.05648   -0.10117
 44 Cu    0.01798   -0.01239   -0.10619
 45 Cu   -0.13871    0.03431    0.18137
 46 Cu   -0.01368    0.15545    0.03352
 47 Cu   -0.14602   -0.30159    0.06781
 48 Cu   -0.03115   -0.07812    0.05865
 49 Cu   -0.06539    0.04644   -0.16280
 50 Cu    0.00401   -0.03599    0.15309
 51 Cu   -0.13488    0.01241   -0.03484
 52 Cu   -0.05439   -0.12283    0.02654
 53 Cu    0.10498   -0.05900    0.03073
 54 Cl   -0.01618    0.24397    0.03718
 55 Cl   -0.18386   -0.15856    0.11008
 56 Cl    0.03110   -0.01892    0.04684
 57 Cl    0.09216    0.00289    0.12143
 58 Cl   -0.28129    0.05485   -0.06584
 59 Cl    0.11104   -0.12780   -0.15593
 60 Cl   -0.01198   -0.12022    0.04475
 61 Cl   -0.14294    0.05642   -0.08013
 62 Cl    0.18623   -0.12825   -0.09826
 63 Cl    0.18362   -0.04278   -0.17768
 64 Cl    0.01581    0.09397    0.02948
 65 Cl    0.33571    0.09531    0.05146
 66 Cl   -0.14131    0.12328   -0.03932
 67 Cl   -0.07870    0.15421    0.09824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.845474    0.018480    9.975378    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.175746    2.417214    9.919220    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.260004   -0.018845   10.087526    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.615891    2.317271    9.905256    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878447    3.107578   12.050975    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.566640    0.846947   12.073028    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.463070    3.064300   12.083149    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.150774    0.839310   12.112608    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.457205    1.598003   14.274184    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.803124    3.813118   14.229681    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.848415    1.582188   14.242257    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.176893    3.840853   14.237538    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.853963    0.080524   16.343010    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.147041    2.347228   16.425071    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.264674    0.017306   16.346674    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.525297    2.355406   16.398667    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.869795    3.127233   18.571865    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583778    0.844600   18.468642    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.525512    3.046202   18.652134    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.187582    0.803678   18.450952    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.478435    1.384954   20.622040    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.745114    3.727096   20.913833    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.893415    1.483363   20.544852    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.182280    3.813398   20.765994    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.427635    4.604290   10.076449    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.759981    4.642183    7.812489    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.192828    5.360882   12.158293    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.803131    5.355600   12.119387    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.091242    6.110534   14.239136    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.491205    6.116278   14.225882    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.489094    4.581429   16.368176    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.865790    4.605919   16.349448    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.161517    5.282162   18.515732    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.785987    5.295614   18.436124    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.070301    5.966018   20.452477    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.450729    6.046968   20.517828    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.454787    0.109837   10.095108    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.843302    2.347116   10.058195    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.140621    3.079008   12.102544    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.793791    0.842583   12.159681    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.091613    1.590290   14.268429    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.423603    3.828905   14.211472    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.472776    0.084062   16.341464    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.779061    2.339893   16.448977    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126580    3.147425   18.680652    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.870418    0.794197   18.471107    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.111531    1.465204   20.595436    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.578911    3.861215   23.847303    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.208850    4.664042   10.043623    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441302    5.360694   12.141394    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.716275    6.124996   14.223067    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123921    4.586981   16.347796    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431001    5.350809   18.412373    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.657747    5.967143   20.573657    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.933251    2.379438   22.689725    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.165377    4.665264    7.863474    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.145072    4.495096   25.821824    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.284598   -0.434247    3.954485    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.951329    5.629804    4.867645    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.984942    0.167600   26.792058    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.681784    5.240541   22.601247    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.754086    0.306196    8.184730    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.261642    4.501251    5.679177    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.362535   -0.869202   22.471432    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.571695    2.380045   22.556007    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.157275    3.300187    8.159593    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.374994    1.207836    8.077057    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.529032    5.854893   26.208977    ( 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 07:19:02 -4598.364248  -1.66
iter:   2 07:19:58 -4597.262049  -2.68  -2.30
iter:   3 07:21:19 -4597.230949  -3.77  -2.51
iter:   4 07:22:21 -4597.128193c -3.79  -2.63
iter:   5 07:23:17 -4597.187574c -4.15  -2.66
iter:   6 07:24:10 -4597.219268c -3.72  -2.71
iter:   7 07:25:03 -4597.092544c -4.05  -2.62
iter:   8 07:26:00 -4597.097183c -4.55  -3.01
iter:   9 07:27:15 -4597.104965c -4.78  -3.06
iter:  10 07:28:14 -4597.091404c -5.13  -3.03
iter:  11 07:29:12 -4597.133203c -4.65  -3.25
iter:  12 07:30:04 -4597.100953c -5.45  -3.26
iter:  13 07:30:56 -4597.100684c -5.37  -3.40
iter:  14 07:31:50 -4597.097372c -5.59  -3.68
iter:  15 07:32:42 -4597.099798c -6.08  -3.81
iter:  16 07:33:33 -4597.099849c -6.57  -3.95
iter:  17 07:34:26 -4597.098331c -6.19  -4.01c
iter:  18 07:35:22 -4597.100854c -6.74  -4.12c
iter:  19 07:36:15 -4597.098966c -6.92  -4.19c
iter:  20 07:37:08 -4597.099296c -8.09c -4.25c

Converged after 20 iterations.

Dipole moment: (20.510320, -11.570646, 0.057129) |e|*Ang

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

Kinetic:       +510.545095
Potential:     -542.225181
External:        +0.000000
XC:            -4564.337000
Entropy (-ST):   -0.724258
Local:           -0.720080
--------------------------
Free energy:   -4597.461425
Extrapolated:  -4597.099296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.43017    1.54547
  0   345      0.57744    0.87623
  0   346      0.67609    0.45050
  0   347      0.78112    0.18463

  1   344      0.30613    1.84320
  1   345      0.31814    1.82494
  1   346      0.36612    1.73162
  1   347      0.43049    1.54437


Fermi level: 0.55256

No gap

Forces in eV/Ang:
  0 Cu    0.06579   -0.06881    0.10167
  1 Cu    0.08766   -0.04968    0.03070
  2 Cu   -0.14673    0.22333   -0.15199
  3 Cu   -0.07075    0.06822    0.05876
  4 Cu   -0.01725    0.06912   -0.04201
  5 Cu   -0.06164   -0.03879    0.04297
  6 Cu    0.05979    0.03775    0.08103
  7 Cu    0.08356   -0.03755   -0.01003
  8 Cu    0.05109   -0.02036   -0.02617
  9 Cu   -0.04838    0.10919    0.02842
 10 Cu    0.04605    0.02407   -0.03354
 11 Cu   -0.00214   -0.01221    0.02993
 12 Cu    0.01268   -0.10617    0.03170
 13 Cu    0.07445    0.06859   -0.10060
 14 Cu   -0.04364    0.15765    0.06903
 15 Cu    0.06419   -0.03302    0.07224
 16 Cu   -0.02498   -0.08118    0.01399
 17 Cu   -0.03328   -0.15338    0.13022
 18 Cu   -0.08109    0.06926   -0.07206
 19 Cu    0.00870   -0.04240    0.09572
 20 Cu    0.04812    0.29544   -0.01583
 21 Cu    0.23348   -0.02718   -0.01656
 22 Cu   -0.18275    0.02948    0.06424
 23 Cu   -0.11485   -0.16715   -0.07305
 24 Cu    0.18071   -0.09595    0.01016
 25 Cu    0.17794   -0.00051   -0.07478
 26 Cu   -0.08844   -0.06810   -0.05713
 27 Cu    0.05890   -0.02021   -0.18876
 28 Cu    0.01107    0.00083    0.02064
 29 Cu    0.04570   -0.01194    0.03837
 30 Cu   -0.03178   -0.04779    0.00611
 31 Cu    0.04085   -0.08573   -0.07021
 32 Cu    0.06349    0.07925   -0.05341
 33 Cu    0.01471    0.08817    0.11280
 34 Cu   -0.09090   -0.11669    0.19090
 35 Cu    0.08500    0.13629   -0.08508
 36 Cu    0.03861   -0.03417   -0.06349
 37 Cu   -0.10740   -0.00396   -0.19555
 38 Cu    0.00251    0.06348    0.08091
 39 Cu    0.02113    0.01319    0.01401
 40 Cu    0.01548   -0.06398    0.03025
 41 Cu   -0.00642    0.07609    0.09299
 42 Cu    0.10473   -0.00785    0.02224
 43 Cu    0.04115    0.02369   -0.09965
 44 Cu   -0.00340   -0.03522   -0.13973
 45 Cu   -0.18757   -0.02395    0.22621
 46 Cu   -0.04809    0.10972    0.04303
 47 Cu   -0.14849   -0.26287   -0.02260
 48 Cu   -0.03911   -0.10141    0.02393
 49 Cu   -0.06340    0.03295   -0.18641
 50 Cu   -0.00975   -0.03975    0.14155
 51 Cu   -0.15343   -0.00208   -0.01054
 52 Cu   -0.05896   -0.04236    0.07873
 53 Cu    0.16907   -0.00478   -0.04925
 54 Cl   -0.01503    0.23997    0.06992
 55 Cl   -0.31648   -0.15636    0.03705
 56 Cl    0.00355   -0.07021   -0.10573
 57 Cl    0.04517    0.01918    0.15848
 58 Cl   -0.32293    0.09150   -0.14957
 59 Cl    0.03274   -0.06961   -0.15130
 60 Cl   -0.00752   -0.09268    0.05109
 61 Cl   -0.10359   -0.04748   -0.02091
 62 Cl    0.20377   -0.18165   -0.23313
 63 Cl    0.19806   -0.05573   -0.07029
 64 Cl    0.02705    0.05461    0.01823
 65 Cl    0.38563    0.14516    0.11176
 66 Cl   -0.16003    0.13196   -0.03138
 67 Cl   -0.03373    0.11058    0.09355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.851961    0.015814    9.991013    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.192575    2.395903    9.934988    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.247306   -0.005373   10.078253    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.614324    2.316053    9.930280    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.873873    3.116030   12.057941    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.564968    0.836817   12.084092    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.475984    3.065975   12.079939    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.165834    0.838468   12.104260    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.462184    1.588620   14.275994    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.795809    3.812469   14.233002    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.863674    1.577246   14.243884    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.178132    3.847886   14.241446    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.864759    0.058059   16.336930    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.161011    2.341955   16.415278    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265094    0.026912   16.370199    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.545888    2.354802   16.394933    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.875559    3.103241   18.567441    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582295    0.827010   18.472460    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512330    3.053735   18.606113    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.179573    0.800984   18.462345    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.470523    1.442777   20.628856    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.766998    3.731221   20.864889    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.850648    1.489348   20.561837    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.156730    3.787182   20.741740    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.459506    4.597012   10.037368    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.767118    4.630948    7.907659    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.187547    5.349059   12.135278    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801684    5.356749   12.128982    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.102852    6.116539   14.237954    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.480746    6.114934   14.229445    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.482706    4.581193   16.373567    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.867641    4.600242   16.363327    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.143487    5.301600   18.504112    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.778728    5.304897   18.465956    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.087517    5.979869   20.518167    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.454975    6.046517   20.531909    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.464826    0.108546   10.074982    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.828024    2.355485   10.035934    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.139290    3.069065   12.127831    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.802564    0.830115   12.163552    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.096247    1.574439   14.289719    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.425304    3.837234   14.228496    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.485386    0.066590   16.375415    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.789960    2.343140   16.431128    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.130972    3.136218   18.654496    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.851052    0.811819   18.503656    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.125111    1.499498   20.600273    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.562000    3.825090   23.704302    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.195326    4.651528   10.067870    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439837    5.367385   12.128017    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.720377    6.116157   14.246291    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.111981    4.589497   16.342960    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.411875    5.318261   18.443812    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.678399    5.955324   20.595272    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.882092    2.437280   22.680195    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.160586    4.584899    7.868368    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.115309    4.453545   25.687670    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.251603   -0.371264    4.094138    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.900527    5.671271    4.947099    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.988031    0.166430   26.607003    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.643714    5.192009   22.599249    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.712699    0.356766    8.155834    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.335290    4.491449    5.758542    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.454475   -0.806876   22.459873    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.602883    2.361983   22.560682    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.205869    3.306136    8.170372    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.314762    1.230680    8.097373    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.548022    5.861994   26.077723    ( 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 07:38:30 -4618.150038  -1.50
iter:   2 07:39:25 -4706.395017  -0.16  -1.52
iter:   3 07:40:30 -4662.237100  -0.54  -1.19
iter:   4 07:41:23 -4608.856937  -1.41  -1.33
iter:   5 07:42:17 -4604.349504  -2.41  -1.81
iter:   6 07:43:13 -4601.453846  -2.80  -2.04
iter:   7 07:44:05 -4599.512411  -2.98  -2.17
iter:   8 07:45:06 -4598.566229  -3.13  -2.29
iter:   9 07:46:12 -4597.901022  -2.73  -2.35
iter:  10 07:47:21 -4598.229951  -3.08  -2.28
iter:  11 07:48:13 -4597.682926  -3.62  -2.35
iter:  12 07:49:07 -4597.601080  -3.40  -2.45
iter:  13 07:50:02 -4597.368269c -3.91  -2.45
iter:  14 07:51:13 -4597.286814c -3.73  -2.72
iter:  15 07:52:16 -4597.341036c -4.12  -2.78
iter:  16 07:53:09 -4597.304605c -4.40  -2.85
iter:  17 07:54:10 -4597.307211c -4.78  -3.04
iter:  18 07:55:22 -4597.314597c -4.53  -3.04
iter:  19 07:56:22 -4597.288040c -5.04  -3.00
iter:  20 07:57:17 -4597.273894c -5.40  -3.28
iter:  21 07:58:11 -4597.291722c -5.61  -3.39
iter:  22 07:59:11 -4597.279134c -5.27  -3.33
iter:  23 08:00:06 -4597.278549c -6.25  -3.65
iter:  24 08:01:06 -4597.278123c -6.43  -3.74
iter:  25 08:02:16 -4597.277354c -6.67  -3.75
iter:  26 08:03:11 -4597.281293c -5.81  -3.81
iter:  27 08:04:11 -4597.278274c -6.57  -3.94
iter:  28 08:05:04 -4597.278918c -6.83  -4.02c
iter:  29 08:05:57 -4597.278953c -6.24  -4.09c
iter:  30 08:07:03 -4597.279344c -7.14  -4.38c
iter:  31 08:08:10 -4597.279561c -7.09  -4.46c
iter:  32 08:08:59 -4597.279358c -8.22c -4.67c

Converged after 32 iterations.

Dipole moment: (21.203673, -8.339992, 0.012526) |e|*Ang

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

Kinetic:       +510.833974
Potential:     -542.271173
External:        +0.000000
XC:            -4564.760315
Entropy (-ST):   -0.715588
Local:           -0.724051
--------------------------
Free energy:   -4597.637152
Extrapolated:  -4597.279358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.43710    1.53317
  0   345      0.57847    0.88817
  0   346      0.67775    0.45680
  0   347      0.78900    0.17736

  1   344      0.30205    1.85375
  1   345      0.31606    1.83358
  1   346      0.38077    1.70452
  1   347      0.45002    1.48536


Fermi level: 0.55601

No gap

Forces in eV/Ang:
  0 Cu    0.03014   -0.07059    0.09711
  1 Cu    0.00779    0.04174    0.01651
  2 Cu   -0.09584    0.13185   -0.18843
  3 Cu   -0.03989    0.05186    0.06240
  4 Cu    0.01490    0.00030   -0.01234
  5 Cu   -0.03579   -0.01434    0.02979
  6 Cu    0.01619    0.04095    0.09132
  7 Cu    0.03883   -0.01518    0.03080
  8 Cu    0.07051   -0.00745   -0.01833
  9 Cu   -0.01330    0.11046    0.02042
 10 Cu   -0.01245    0.04134   -0.06487
 11 Cu    0.00227   -0.06603   -0.01084
 12 Cu   -0.02057   -0.00847    0.10317
 13 Cu    0.04339    0.00904   -0.08244
 14 Cu   -0.03295    0.12909    0.03168
 15 Cu    0.02359   -0.06447    0.10111
 16 Cu   -0.04278   -0.00657    0.00105
 17 Cu   -0.07066   -0.09505    0.13368
 18 Cu   -0.04472    0.07884    0.03000
 19 Cu    0.02914   -0.08317    0.14600
 20 Cu    0.04736    0.10540   -0.05948
 21 Cu    0.09505    0.07800   -0.06967
 22 Cu   -0.02881   -0.02846    0.01393
 23 Cu    0.02831   -0.04695   -0.09137
 24 Cu    0.08641    0.00213    0.38711
 25 Cu    0.11873   -0.00739   -0.06749
 26 Cu   -0.04036   -0.04117   -0.02821
 27 Cu    0.03698   -0.03741   -0.20622
 28 Cu   -0.02223   -0.03215    0.02388
 29 Cu    0.09293   -0.02386    0.02797
 30 Cu    0.00272   -0.01744    0.02199
 31 Cu    0.01017   -0.07959   -0.06074
 32 Cu    0.07949    0.00685    0.07961
 33 Cu    0.10670    0.03313    0.10651
 34 Cu   -0.19670   -0.05191   -0.05380
 35 Cu    0.03692    0.12766   -0.08721
 36 Cu    0.00389   -0.11441    0.00228
 37 Cu    0.00418   -0.06724   -0.10342
 38 Cu   -0.01373    0.05787    0.00271
 39 Cu    0.00104    0.05323    0.00127
 40 Cu    0.02490    0.01439   -0.04833
 41 Cu   -0.01743    0.02246    0.01492
 42 Cu    0.06547    0.05201   -0.04792
 43 Cu    0.02587   -0.03872   -0.01614
 44 Cu   -0.05829   -0.05434   -0.13845
 45 Cu   -0.16050   -0.08492    0.13346
 46 Cu   -0.09750   -0.03076   -0.00209
 47 Cu   -0.12974   -0.24873    0.13194
 48 Cu    0.00787   -0.06009   -0.01935
 49 Cu   -0.02919   -0.00004   -0.06945
 50 Cu   -0.01706   -0.01996    0.03063
 51 Cu   -0.09353   -0.02154    0.07364
 52 Cu   -0.01225    0.08177    0.08408
 53 Cu    0.24433    0.14887   -0.30068
 54 Cl    0.07315    0.12610    0.10371
 55 Cl   -0.32276   -0.07430   -0.18293
 56 Cl    0.04166   -0.03636   -0.04507
 57 Cl   -0.05875    0.04290    0.07259
 58 Cl   -0.06653   -0.00180   -0.05556
 59 Cl   -0.04911   -0.00610   -0.09274
 60 Cl    0.02075   -0.00447    0.03239
 61 Cl    0.04193   -0.11064    0.00686
 62 Cl    0.05056   -0.09979   -0.32164
 63 Cl    0.01177   -0.03179    0.20946
 64 Cl   -0.04690   -0.01025    0.04757
 65 Cl    0.33486    0.19886    0.07853
 66 Cl   -0.13295    0.08582   -0.06158
 67 Cl    0.05490    0.04304    0.07309

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.860643    0.012609    9.993472    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.200685    2.392018    9.941790    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.230003    0.019337   10.047927    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.607272    2.321522    9.938325    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.869834    3.124548   12.056081    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.558076    0.832654   12.085384    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.484351    3.073470   12.082984    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.178288    0.835173   12.097288    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.470109    1.588921   14.268473    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.788142    3.828889   14.229907    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.870330    1.582600   14.232836    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.178693    3.848372   14.239428    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.868354    0.049791   16.339696    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.173092    2.348714   16.399754    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.263394    0.051864   16.385707    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.557494    2.353721   16.405262    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.873481    3.090038   18.567912    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576895    0.811981   18.492738    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.501416    3.070763   18.584933    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.178906    0.795817   18.475019    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.467318    1.477971   20.607020    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.781681    3.725276   20.849911    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.824835    1.479010   20.570487    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.144536    3.766352   20.719663    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.488612    4.582597   10.020665    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.776046    4.626847    7.770681    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.179574    5.338681   12.118041    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806233    5.354805   12.100726    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.104066    6.119226   14.233138    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.486937    6.115445   14.227150    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.478559    4.582559   16.374838    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.870972    4.594298   16.361140    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.141210    5.317333   18.505953    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.777327    5.316039   18.483375    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.070729    5.975210   20.550190    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.449790    6.049965   20.536624    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.470202    0.103941   10.063106    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.822787    2.350564   10.015033    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.140336    3.075511   12.141179    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.808709    0.829534   12.165308    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.098773    1.569770   14.294616    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.424435    3.850594   14.239940    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502730    0.070690   16.383703    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.799531    2.348267   16.420442    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.130865    3.132818   18.637240    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.830080    0.815071   18.537948    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.123400    1.509993   20.605027    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.540052    3.768760   23.870858    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.193119    4.637773   10.073521    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.434151    5.375699   12.106954    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.720111    6.112745   14.260250    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.092477    4.594569   16.344051    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.404625    5.315045   18.457373    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.704062    5.965704   20.582260    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.895483    2.479748   22.704550    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.097110    4.567334    7.846008    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.118343    4.444343   25.808874    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.251648   -0.376706    4.056113    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.871095    5.643474    4.915890    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.975218    0.168238   26.632526    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.666138    5.178773   22.615651    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.699911    0.336873    8.124445    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.352013    4.454837    5.612570    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.469277   -0.855102   22.481289    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.610094    2.384611   22.583955    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.271780    3.347679    8.173249    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.285396    1.262830    8.096233    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.566277    5.877221   26.141313    ( 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 08:10:45 -4598.086642  -1.70
iter:   2 08:11:55 -4597.660660  -2.95  -2.38
iter:   3 08:12:56 -4597.641445  -3.66  -2.44
iter:   4 08:13:50 -4597.576935c -3.52  -2.53
iter:   5 08:14:57 -4597.645843c -3.56  -2.64
iter:   6 08:15:52 -4597.569454c -4.71  -2.49
iter:   7 08:16:44 -4597.437118c -4.01  -2.60
iter:   8 08:17:36 -4597.444815c -4.81  -2.89
iter:   9 08:18:28 -4597.442226c -4.68  -3.01
iter:  10 08:19:21 -4597.467360c -4.75  -3.16
iter:  11 08:20:15 -4597.464717c -5.13  -3.08
iter:  12 08:21:37 -4597.443611c -5.24  -3.22
iter:  13 08:22:37 -4597.444077c -5.71  -3.53
iter:  14 08:23:38 -4597.440875c -6.03  -3.61
iter:  15 08:24:31 -4597.440207c -6.20  -3.68
iter:  16 08:25:25 -4597.444166c -5.68  -3.76
iter:  17 08:26:21 -4597.442045c -6.80  -3.89
iter:  18 08:27:18 -4597.441344c -6.91  -4.06c
iter:  19 08:28:31 -4597.440077c -7.23  -4.13c
iter:  20 08:29:34 -4597.441116c -6.96  -4.20c
iter:  21 08:30:27 -4597.440773c -7.64c -4.27c

Converged after 21 iterations.

Dipole moment: (19.259147, -10.508389, -0.025164) |e|*Ang

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

Kinetic:       +507.090058
Potential:     -539.453048
External:        +0.000000
XC:            -4563.984719
Entropy (-ST):   -0.721363
Local:           -0.732382
--------------------------
Free energy:   -4597.801454
Extrapolated:  -4597.440773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.44019    1.52667
  0   345      0.58132    0.88045
  0   346      0.67936    0.45565
  0   347      0.79103    0.17616

  1   344      0.30231    1.85512
  1   345      0.31465    1.83764
  1   346      0.37649    1.71825
  1   347      0.45906    1.45513


Fermi level: 0.55730

No gap

Forces in eV/Ang:
  0 Cu   -0.01624   -0.00588    0.02568
  1 Cu   -0.01265    0.03344    0.01311
  2 Cu    0.05921   -0.00066   -0.07301
  3 Cu    0.02095   -0.03405    0.11918
  4 Cu    0.02503   -0.05438    0.01401
  5 Cu   -0.00651   -0.01430   -0.02222
  6 Cu   -0.00919   -0.00070    0.04264
  7 Cu   -0.01333    0.03461    0.04630
  8 Cu    0.06326   -0.00757   -0.00159
  9 Cu    0.02861    0.05056    0.01590
 10 Cu   -0.04148    0.02297   -0.02225
 11 Cu    0.00048   -0.04660   -0.03267
 12 Cu   -0.02122    0.07548    0.10281
 13 Cu    0.00874   -0.08275   -0.01726
 14 Cu   -0.00745    0.01842   -0.00014
 15 Cu    0.00643   -0.06170    0.05610
 16 Cu   -0.03611    0.04112   -0.03376
 17 Cu   -0.08254   -0.01721    0.02643
 18 Cu    0.00144    0.05653    0.04422
 19 Cu   -0.00194   -0.05486    0.08945
 20 Cu   -0.01172   -0.05064    0.07634
 21 Cu    0.02241    0.13699   -0.01760
 22 Cu    0.12824    0.05810    0.17812
 23 Cu    0.05890    0.02152    0.00936
 24 Cu   -0.02526    0.11230    0.27605
 25 Cu   -0.04242   -0.04557   -0.21926
 26 Cu    0.00451    0.05144   -0.03631
 27 Cu   -0.00299   -0.00188   -0.05383
 28 Cu   -0.01595   -0.01853    0.02401
 29 Cu    0.04544   -0.01705    0.00851
 30 Cu   -0.00095    0.04347    0.02644
 31 Cu   -0.01769   -0.02058    0.01840
 32 Cu    0.05465   -0.08266    0.01506
 33 Cu    0.11669   -0.03149    0.05581
 34 Cu   -0.00837    0.02419    0.01668
 35 Cu    0.04405    0.01207    0.10401
 36 Cu   -0.01293   -0.08964   -0.00067
 37 Cu    0.02474   -0.05184    0.01172
 38 Cu   -0.02559    0.00612   -0.04202
 39 Cu   -0.00170    0.03885   -0.03920
 40 Cu    0.04289    0.07247   -0.06314
 41 Cu   -0.03131   -0.03426   -0.03077
 42 Cu   -0.02387    0.03700   -0.04420
 43 Cu   -0.00861   -0.05944    0.04303
 44 Cu   -0.08923   -0.07234   -0.10384
 45 Cu   -0.07994   -0.04484   -0.05147
 46 Cu   -0.11329    0.00786    0.12916
 47 Cu   -0.17682   -0.24653   -0.14161
 48 Cu   -0.01856    0.02158    0.00582
 49 Cu    0.03220   -0.02638    0.07437
 50 Cu    0.01547    0.00055   -0.06361
 51 Cu    0.02599   -0.02160    0.10040
 52 Cu    0.00007    0.07253    0.05084
 53 Cu   -0.02193    0.16478   -0.02261
 54 Cl    0.10240    0.01569    0.01372
 55 Cl   -0.06851   -0.11135   -0.05701
 56 Cl    0.06126   -0.00198    0.04201
 57 Cl   -0.20252    0.10547    0.05749
 58 Cl    0.07282   -0.04011   -0.01276
 59 Cl    0.02369   -0.04339   -0.14081
 60 Cl    0.01797    0.08072   -0.17234
 61 Cl    0.02470   -0.02981    0.01340
 62 Cl    0.04717   -0.09031   -0.14792
 63 Cl    0.07198   -0.00843   -0.02897
 64 Cl   -0.08539   -0.08236   -0.15396
 65 Cl    0.22438    0.19920   -0.12880
 66 Cl   -0.10720    0.00875   -0.00134
 67 Cl   -0.03144    0.07903    0.06225

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.864945    0.009421   10.003017    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.210317    2.393199    9.941027    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.228626    0.032520   10.018164    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.601343    2.313891    9.954166    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.871212    3.120413   12.048359    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.551205    0.824913   12.082085    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.489536    3.073941   12.088890    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.185350    0.832070   12.103251    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.483543    1.586946   14.264895    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.789834    3.843085   14.231776    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.870675    1.588707   14.219118    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.180634    3.842785   14.232771    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.871824    0.058304   16.352142    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.182625    2.344024   16.387862    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265314    0.069439   16.395061    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.566616    2.347635   16.415990    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.863618    3.082519   18.561413    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.562812    0.800477   18.507801    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.493453    3.086030   18.565806    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.180130    0.782389   18.496380    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.462568    1.496711   20.597125    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.786371    3.739019   20.824627    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.817365    1.470245   20.593966    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.132712    3.750795   20.694740    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.505348    4.581284   10.013301    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.775066    4.617278    7.673843    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.173927    5.334894   12.097060    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806632    5.348974   12.080816    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.104526    6.115425   14.236243    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.497858    6.112330   14.223158    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.478617    4.590859   16.377526    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.870639    4.591210   16.366952    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.143304    5.315634   18.506115    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.791212    5.327705   18.502291    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.057489    5.984694   20.612519    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.445180    6.054717   20.546021    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.473520    0.091757   10.063133    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.829251    2.341058   10.012613    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.141009    3.077495   12.150187    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815708    0.830688   12.165663    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.107224    1.573886   14.291348    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.424100    3.854622   14.246681    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.514835    0.076844   16.390177    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.808418    2.343677   16.419797    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120328    3.120605   18.613515    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810698    0.809921   18.554192    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.107324    1.517237   20.624661    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.495484    3.698643   23.935746    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.184520    4.630848   10.091960    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.435524    5.375778   12.110142    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.725554    6.109286   14.262605    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.087792    4.598330   16.363190    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.395750    5.320379   18.489528    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.713708    5.994984   20.578311    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.906516    2.536526   22.704178    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.052662    4.521721    7.828911    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.101433    4.419741   25.869116    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.224718   -0.344502    4.088836    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.831956    5.635452    4.935492    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.969271    0.169408   26.571101    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.666575    5.166612   22.600634    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.680717    0.332021    8.102847    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.395927    4.414809    5.519164    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.541821   -0.870586   22.510983    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.619462    2.375787   22.573667    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.349300    3.420325    8.160458    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.230959    1.290366    8.105239    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.581551    5.900406   26.128577    ( 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 08:32:03 -4598.422804  -1.88
iter:   2 08:33:01 -4600.056739  -2.44  -2.23
iter:   3 08:34:00 -4598.237425  -2.88  -2.12
iter:   4 08:35:09 -4597.882004  -4.02  -2.46
iter:   5 08:36:06 -4597.656563  -3.83  -2.57
iter:   6 08:36:58 -4597.617586c -4.10  -2.67
iter:   7 08:37:52 -4597.609149c -3.77  -2.79
iter:   8 08:38:47 -4597.597191c -4.41  -2.64
iter:   9 08:39:42 -4597.559137c -4.22  -2.90
iter:  10 08:40:36 -4597.548430c -4.94  -2.77
iter:  11 08:41:30 -4597.559521c -4.79  -3.03
iter:  12 08:42:22 -4597.560263c -5.15  -3.29
iter:  13 08:43:12 -4597.561098c -6.15  -3.25
iter:  14 08:44:11 -4597.558107c -5.30  -3.35
iter:  15 08:45:18 -4597.564203c -5.83  -3.61
iter:  16 08:46:27 -4597.567019c -5.87  -3.64
iter:  17 08:47:38 -4597.562456c -6.14  -3.70
iter:  18 08:48:48 -4597.561404c -7.23  -3.98
iter:  19 08:50:04 -4597.561083c -6.52  -4.03c
iter:  20 08:51:00 -4597.561213c -6.85  -4.10c
iter:  21 08:52:18 -4597.561391c -7.31  -4.25c
iter:  22 08:53:44 -4597.560720c -7.30  -4.35c
iter:  23 08:54:44 -4597.561283c -7.90c -4.48c

Converged after 23 iterations.

Dipole moment: (15.834980, -11.063758, -0.032933) |e|*Ang

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

Kinetic:       +506.016532
Potential:     -538.677918
External:        +0.000000
XC:            -4563.799705
Entropy (-ST):   -0.720764
Local:           -0.739810
--------------------------
Free energy:   -4597.921665
Extrapolated:  -4597.561283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.44525    1.51035
  0   345      0.58213    0.87941
  0   346      0.67862    0.46037
  0   347      0.79146    0.17643

  1   344      0.29421    1.86639
  1   345      0.32032    1.82992
  1   346      0.37466    1.72409
  1   347      0.47151    1.40692


Fermi level: 0.55789

No gap

Forces in eV/Ang:
  0 Cu   -0.01345    0.04475   -0.03947
  1 Cu   -0.00824    0.00675    0.01102
  2 Cu    0.08475   -0.06050   -0.02376
  3 Cu    0.01016   -0.01672    0.05613
  4 Cu    0.02339   -0.03949    0.05383
  5 Cu    0.01245   -0.01352   -0.01971
  6 Cu   -0.02578   -0.00276   -0.00746
  7 Cu   -0.02594    0.04142    0.01144
  8 Cu    0.04002   -0.00905    0.01216
  9 Cu    0.03761   -0.00760    0.03086
 10 Cu   -0.02866   -0.02116    0.03753
 11 Cu    0.00044    0.00231   -0.01420
 12 Cu   -0.01386    0.05508    0.05911
 13 Cu   -0.00928   -0.07948    0.03058
 14 Cu   -0.00344   -0.06834   -0.04056
 15 Cu   -0.00722   -0.03428   -0.00866
 16 Cu   -0.02292    0.01598   -0.02306
 17 Cu   -0.03803    0.04046    0.03962
 18 Cu    0.01666   -0.00421    0.05452
 19 Cu   -0.05657    0.02800    0.03260
 20 Cu   -0.02264   -0.07139    0.13575
 21 Cu   -0.01278    0.11868   -0.05098
 22 Cu    0.07666    0.06837    0.06284
 23 Cu    0.04719    0.12535    0.04211
 24 Cu   -0.09049    0.09990    0.13142
 25 Cu   -0.15222   -0.05918   -0.22044
 26 Cu    0.02597    0.07219   -0.00764
 27 Cu   -0.01972    0.03877    0.09647
 28 Cu   -0.00510    0.01919    0.04812
 29 Cu   -0.01224    0.01287    0.00837
 30 Cu    0.00848    0.04840    0.01532
 31 Cu   -0.02033    0.01570    0.03164
 32 Cu    0.01310   -0.07280    0.00704
 33 Cu    0.06418   -0.07051    0.06253
 34 Cu    0.13144    0.03896    0.02579
 35 Cu    0.02084    0.02208    0.04282
 36 Cu   -0.00511   -0.04587   -0.00552
 37 Cu    0.00557   -0.01744    0.03138
 38 Cu   -0.01308   -0.02309   -0.05348
 39 Cu   -0.00655   -0.00092   -0.07159
 40 Cu    0.03694    0.05322   -0.03425
 41 Cu   -0.02255   -0.04502   -0.01456
 42 Cu   -0.07977   -0.02095   -0.03028
 43 Cu   -0.03670   -0.01719    0.02427
 44 Cu   -0.06942   -0.06376   -0.03100
 45 Cu   -0.00391    0.00117   -0.12353
 46 Cu   -0.05116    0.02299    0.05538
 47 Cu   -0.04665   -0.07181    0.08841
 48 Cu   -0.01219    0.00384   -0.04813
 49 Cu    0.04839   -0.02992    0.10646
 50 Cu    0.04518    0.01444   -0.05981
 51 Cu    0.07127   -0.01398    0.05668
 52 Cu    0.02275    0.00472    0.00308
 53 Cu   -0.07031    0.08181    0.07013
 54 Cl    0.01585   -0.12870    0.00431
 55 Cl    0.14272   -0.11090    0.11069
 56 Cl    0.02426   -0.06809   -0.16684
 57 Cl   -0.12820    0.06719    0.11427
 58 Cl    0.06603   -0.03387   -0.07209
 59 Cl   -0.05582    0.01296   -0.11876
 60 Cl    0.02158    0.07885   -0.07532
 61 Cl    0.02565    0.01733    0.03730
 62 Cl   -0.04475   -0.04873   -0.21961
 63 Cl   -0.00578   -0.00404   -0.13307
 64 Cl   -0.05671   -0.06745   -0.09210
 65 Cl    0.14595    0.16843   -0.13155
 66 Cl   -0.05434   -0.06888    0.04467
 67 Cl    0.03043    0.02371    0.05785

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.869685    0.014537   10.000288    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.220418    2.391711    9.939737    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.234553    0.040135    9.983433    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.594031    2.307370    9.970282    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.874117    3.113836   12.047193    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.546608    0.816463   12.074457    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.491619    3.076785   12.089671    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188929    0.835058   12.105954    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.500441    1.585628   14.261297    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.794985    3.856923   14.235962    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.868655    1.592814   14.210377    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.182196    3.841047   14.224225    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.874316    0.071425   16.367550    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.191636    2.334117   16.377872    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266931    0.080027   16.397651    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.575387    2.341221   16.424190    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.851484    3.073940   18.552912    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.547921    0.794884   18.532210    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.486739    3.101152   18.551625    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.172299    0.775240   18.520740    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.452474    1.511833   20.598251    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.789268    3.755883   20.805248    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.814291    1.467498   20.624599    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.123215    3.749103   20.673535    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514141    4.587836   10.009869    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.747048    4.599896    7.476580    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.172366    5.338008   12.072929    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804329    5.348825   12.069951    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.104627    6.117472   14.243307    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.505179    6.113858   14.218644    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.479536    4.606635   16.379009    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.868827    4.592214   16.374249    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.144331    5.309272   18.507704    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.809379    5.334882   18.527705    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.057692    5.993723   20.673586    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.439358    6.062045   20.556488    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.479348    0.079463   10.057737    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.836364    2.333127   10.012822    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.141954    3.078081   12.153702    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822713    0.830887   12.156589    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.119894    1.583720   14.286173    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.421400    3.855838   14.253564    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518483    0.081164   16.391697    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.812895    2.342146   16.418686    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.103487    3.103759   18.589721    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.792934    0.808255   18.557077    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.087635    1.530154   20.651192    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.447771    3.616053   24.110294    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.175646    4.622840   10.102558    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440834    5.373911   12.123408    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.737558    6.108895   14.260454    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.089250    4.603576   16.384622    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.388675    5.326103   18.518824    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.714817    6.027806   20.583011    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.922974    2.577161   22.710906    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.016477    4.469928    7.819389    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.098583    4.401377   25.980680    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.197970   -0.322134    4.102347    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.794554    5.609048    4.917859    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.952394    0.165770   26.543024    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.684019    5.165230   22.590904    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.662966    0.319152    8.079288    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.426938    4.365443    5.328651    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.610496   -0.921219   22.533546    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.619113    2.376836   22.559503    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.446765    3.510114    8.129736    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.177957    1.310790    8.113018    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.596908    5.928113   26.174038    ( 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 08:56:11 -4598.800808  -1.58
iter:   2 08:57:01 -4599.737589  -2.41  -2.25
iter:   3 08:57:55 -4598.122935  -2.95  -2.09
iter:   4 08:58:49 -4598.002053  -3.81  -2.47
iter:   5 09:00:11 -4597.862562c -3.86  -2.49
iter:   6 09:01:22 -4597.732608c -3.33  -2.59
iter:   7 09:02:16 -4597.733135c -4.36  -2.57
iter:   8 09:03:06 -4597.750561c -4.79  -2.58
iter:   9 09:04:00 -4597.711751c -3.79  -2.57
iter:  10 09:04:54 -4597.719864c -4.79  -2.78
iter:  11 09:05:47 -4597.669584c -5.11  -2.82
iter:  12 09:06:55 -4597.668732c -4.14  -2.91
iter:  13 09:08:11 -4597.675857c -4.65  -2.91
iter:  14 09:09:13 -4597.651530c -4.75  -3.17
iter:  15 09:11:04 -4597.669003c -5.16  -3.28
iter:  16 09:12:09 -4597.658125c -5.32  -3.16
iter:  17 09:13:06 -4597.661874c -5.67  -3.52
iter:  18 09:13:58 -4597.664078c -5.85  -3.66
iter:  19 09:14:52 -4597.659520c -6.04  -3.66
iter:  20 09:15:45 -4597.662309c -6.56  -4.00c
iter:  21 09:16:48 -4597.660232c -6.96  -4.03c
iter:  22 09:18:04 -4597.659686c -6.55  -4.14c
iter:  23 09:19:01 -4597.659692c -7.42c -4.18c

Converged after 23 iterations.

Dipole moment: (12.005587, -11.631926, -0.023268) |e|*Ang

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

Kinetic:       +504.866950
Potential:     -538.021618
External:        +0.000000
XC:            -4563.418218
Entropy (-ST):   -0.725377
Local:           -0.724117
--------------------------
Free energy:   -4598.022381
Extrapolated:  -4597.659692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.45642    1.49552
  0   345      0.59040    0.87411
  0   346      0.68172    0.47502
  0   347      0.79695    0.17918

  1   344      0.29786    1.87074
  1   345      0.33196    1.82287
  1   346      0.37703    1.73535
  1   347      0.48289    1.38929


Fermi level: 0.56509

No gap

Forces in eV/Ang:
  0 Cu   -0.00668    0.01409   -0.02324
  1 Cu   -0.00116    0.00190   -0.00721
  2 Cu    0.07366   -0.08269    0.00698
  3 Cu   -0.01367    0.03718   -0.04380
  4 Cu    0.01707   -0.00263    0.07260
  5 Cu    0.02947    0.00622   -0.00413
  6 Cu   -0.01970   -0.00356   -0.02122
  7 Cu   -0.01168    0.00631   -0.02222
  8 Cu    0.00499    0.00227    0.00374
  9 Cu    0.02399   -0.05731    0.03147
 10 Cu    0.00877   -0.04596    0.08107
 11 Cu    0.01054    0.02941    0.02585
 12 Cu   -0.02285   -0.00487    0.02826
 13 Cu   -0.02275   -0.01159    0.06344
 14 Cu   -0.00528   -0.10364   -0.04091
 15 Cu   -0.03945   -0.00635   -0.05585
 16 Cu    0.00248    0.01063    0.00581
 17 Cu   -0.00940    0.06339    0.00088
 18 Cu    0.02051   -0.07420    0.07476
 19 Cu   -0.06406    0.08132   -0.02011
 20 Cu    0.00176   -0.06462    0.15070
 21 Cu   -0.03300    0.08656   -0.05089
 22 Cu   -0.01957    0.04627   -0.09032
 23 Cu    0.02338    0.18784    0.07924
 24 Cu   -0.11410    0.04783    0.00383
 25 Cu   -0.03063   -0.01169   -0.16020
 26 Cu    0.01579    0.05473    0.04620
 27 Cu    0.01071    0.06308    0.17692
 28 Cu    0.01265    0.03578    0.05613
 29 Cu   -0.04319    0.02669    0.01718
 30 Cu    0.02254    0.00707    0.00783
 31 Cu   -0.00453    0.01950    0.01443
 32 Cu   -0.02136   -0.01698    0.01531
 33 Cu   -0.02870   -0.08569    0.03650
 34 Cu    0.19246    0.04519    0.01935
 35 Cu    0.01299    0.04633   -0.01383
 36 Cu   -0.01044   -0.02203    0.03060
 37 Cu   -0.03395    0.01666    0.05416
 38 Cu   -0.00977   -0.02489   -0.06146
 39 Cu   -0.02202   -0.02617   -0.07277
 40 Cu   -0.00695    0.00779   -0.01119
 41 Cu    0.00534   -0.02534    0.00776
 42 Cu   -0.09723   -0.06237   -0.00013
 43 Cu   -0.05260    0.01565   -0.01268
 44 Cu   -0.01861   -0.02684    0.06056
 45 Cu    0.05861    0.02526   -0.10670
 46 Cu    0.01990    0.00829   -0.04366
 47 Cu   -0.10459   -0.07502   -0.17304
 48 Cu   -0.00524   -0.00209   -0.07874
 49 Cu    0.01354   -0.01792    0.06214
 50 Cu    0.03288    0.02611   -0.03846
 51 Cu    0.07184   -0.01533   -0.00100
 52 Cu    0.04782   -0.06066   -0.03586
 53 Cu   -0.04865    0.01065    0.08221
 54 Cl    0.03772   -0.16232    0.12404
 55 Cl    0.08477   -0.09564    0.16631
 56 Cl    0.06552   -0.02875   -0.03593
 57 Cl   -0.10837    0.04205    0.14715
 58 Cl    0.05232    0.00096   -0.15880
 59 Cl   -0.10238    0.05782   -0.07276
 60 Cl    0.03395    0.07230    0.03996
 61 Cl    0.05795    0.02841    0.05573
 62 Cl   -0.03259   -0.03362   -0.19664
 63 Cl   -0.09462    0.05798   -0.13587
 64 Cl    0.05062   -0.05451    0.02463
 65 Cl    0.07194    0.16712   -0.10468
 66 Cl    0.01203   -0.12044    0.01836
 67 Cl    0.07245   -0.03303    0.04088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.872184    0.019769    9.998704    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.223291    2.391940    9.939596    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.245271    0.041152    9.956451    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.590345    2.313508    9.978174    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878329    3.109784   12.060486    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.545392    0.811087   12.071968    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.491996    3.079477   12.096549    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.190432    0.841041   12.106856    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516240    1.584458   14.258917    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.799648    3.863871   14.243653    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.867981    1.590078   14.218586    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.183785    3.840413   14.223634    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.870435    0.073261   16.390518    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196788    2.322971   16.378155    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.262196    0.077715   16.395733    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.576475    2.331144   16.429867    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.843280    3.072541   18.546224    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.532197    0.792583   18.552149    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.482381    3.104383   18.559933    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.160126    0.780458   18.538585    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.447222    1.524187   20.622570    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.800010    3.773825   20.802207    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.812297    1.481125   20.634853    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.129982    3.770271   20.679413    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.504837    4.600022   10.040439    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.737359    4.584238    7.351397    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.169331    5.351059   12.068633    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.810046    5.358463   12.079589    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.105501    6.123737   14.255393    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.506654    6.117397   14.223798    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.481254    4.615640   16.385522    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.867064    4.589230   16.376157    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.150182    5.301764   18.509775    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.825176    5.326171   18.553757    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.079442    5.998767   20.694952    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.448400    6.079047   20.562270    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.481363    0.061815   10.054007    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.830369    2.330223   10.006102    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.137894    3.077721   12.144080    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822798    0.831443   12.139751    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128533    1.591651   14.279853    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.416675    3.853792   14.259561    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506541    0.075176   16.388773    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.807075    2.341171   16.415169    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.084829    3.084729   18.572106    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.777195    0.807293   18.545133    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.071490    1.541948   20.660761    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.403168    3.543156   24.152039    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.172227    4.613581   10.092695    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443132    5.369299   12.132854    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747313    6.110143   14.255809    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.093100    4.599691   16.399479    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.391768    5.321835   18.523748    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.726030    6.051520   20.574807    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.927488    2.573299   22.737593    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.986894    4.423988    7.845402    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.116991    4.392418   26.013169    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.168799   -0.304965    4.142899    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.781112    5.599268    4.874406    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.934850    0.164006   26.508615    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.699719    5.184834   22.592332    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.666360    0.310686    8.070910    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.442530    4.335727    5.197072    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.627742   -0.937043   22.524039    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.611568    2.377506   22.555785    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.527384    3.581949    8.097898    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.147363    1.306631    8.118840    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.613572    5.939946   26.220827    ( 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 09:20:29 -4598.925929  -1.92
iter:   2 09:21:33 -4599.826439  -2.49  -2.28
iter:   3 09:22:27 -4598.134073  -3.03  -2.06
iter:   4 09:23:40 -4598.122421  -3.82  -2.59
iter:   5 09:24:39 -4598.107295c -4.04  -2.55
iter:   6 09:25:33 -4597.835092c -3.48  -2.60
iter:   7 09:26:28 -4597.850285c -4.49  -2.85
iter:   8 09:27:22 -4597.798409c -4.94  -2.75
iter:   9 09:28:18 -4597.731032c -4.42  -2.94
iter:  10 09:29:17 -4597.743428c -5.32  -3.04
iter:  11 09:30:43 -4597.748432c -5.51  -3.16
iter:  12 09:31:47 -4597.776712c -4.63  -3.22
iter:  13 09:32:31 -4597.759360c -5.05  -3.13
iter:  14 09:33:33 -4597.757416c -5.46  -3.43
iter:  15 09:34:31 -4597.742509c -5.44  -3.49
iter:  16 09:35:27 -4597.749800c -6.53  -3.65
iter:  17 09:36:28 -4597.742606c -5.82  -3.72
iter:  18 09:37:22 -4597.746398c -6.05  -3.69
iter:  19 09:38:13 -4597.747842c -6.38  -3.80
iter:  20 09:39:05 -4597.746564c -6.85  -4.10c
iter:  21 09:39:56 -4597.746250c -7.33  -4.22c
iter:  22 09:40:47 -4597.746307c -7.11  -4.30c
iter:  23 09:41:41 -4597.745611c -7.25  -4.30c
iter:  24 09:42:35 -4597.746712c -7.32  -4.36c
iter:  25 09:43:38 -4597.746259c -8.42c -4.68c

Converged after 25 iterations.

Dipole moment: (9.823682, -10.447080, -0.055445) |e|*Ang

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

Kinetic:       +503.044878
Potential:     -536.611489
External:        +0.000000
XC:            -4563.068305
Entropy (-ST):   -0.727915
Local:           -0.747386
--------------------------
Free energy:   -4598.110216
Extrapolated:  -4597.746259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.45347    1.48840
  0   345      0.58744    0.86490
  0   346      0.67297    0.48938
  0   347      0.79593    0.17307

  1   344      0.30239    1.85896
  1   345      0.31975    1.83444
  1   346      0.36754    1.74587
  1   347      0.47500    1.40221


Fermi level: 0.56026

No gap

Forces in eV/Ang:
  0 Cu    0.00690   -0.03674    0.03026
  1 Cu   -0.00047   -0.00573   -0.01634
  2 Cu    0.03597   -0.05169    0.04788
  3 Cu   -0.02642    0.04407   -0.08581
  4 Cu   -0.00007    0.01346    0.04389
  5 Cu    0.03348    0.04028   -0.00376
  6 Cu   -0.00751   -0.00005   -0.02046
  7 Cu    0.00824   -0.02345   -0.02742
  8 Cu   -0.03942    0.00879   -0.00561
  9 Cu    0.01325   -0.06676    0.00855
 10 Cu    0.04160   -0.04155    0.06734
 11 Cu    0.02066    0.03439    0.05466
 12 Cu   -0.02567   -0.04359   -0.00414
 13 Cu   -0.03364    0.04979    0.06789
 14 Cu   -0.01252   -0.08359   -0.02191
 15 Cu   -0.05487    0.01408   -0.07709
 16 Cu    0.02652    0.00652    0.05878
 17 Cu    0.02340    0.06021   -0.06597
 18 Cu    0.00883   -0.10747    0.05869
 19 Cu   -0.02501    0.04957   -0.03077
 20 Cu    0.02226   -0.05190    0.08861
 21 Cu   -0.05578    0.05367   -0.03607
 22 Cu   -0.06102    0.02617   -0.15628
 23 Cu   -0.00693    0.15091    0.06506
 24 Cu   -0.06095   -0.01611   -0.12349
 25 Cu    0.05477    0.01110   -0.24053
 26 Cu    0.00737    0.01567    0.09068
 27 Cu    0.03583    0.03433    0.14352
 28 Cu    0.01926    0.01956    0.03643
 29 Cu   -0.03625    0.01783    0.01843
 30 Cu    0.02758   -0.04263    0.00820
 31 Cu    0.01763    0.01731   -0.00025
 32 Cu   -0.03248    0.03250    0.01602
 33 Cu   -0.08654   -0.03848   -0.01500
 34 Cu    0.13047    0.06836   -0.01997
 35 Cu   -0.00005    0.02791   -0.00868
 36 Cu   -0.00268    0.01910    0.03641
 37 Cu   -0.03384    0.02253    0.06864
 38 Cu    0.00064   -0.00935   -0.03290
 39 Cu   -0.01923   -0.03243   -0.03803
 40 Cu   -0.04484   -0.02804   -0.00961
 41 Cu    0.02962   -0.00113   -0.00090
 42 Cu   -0.05305   -0.05649    0.02725
 43 Cu   -0.04383    0.01093   -0.02959
 44 Cu    0.05163    0.02463    0.12848
 45 Cu    0.05853    0.03028   -0.03288
 46 Cu    0.06284    0.01920   -0.06245
 47 Cu    0.10641    0.14596    0.26067
 48 Cu   -0.04986    0.02570   -0.00896
 49 Cu   -0.02788   -0.00575    0.02298
 50 Cu   -0.00429    0.02710   -0.01847
 51 Cu    0.04014   -0.00915   -0.04033
 52 Cu    0.03044   -0.06000   -0.02370
 53 Cu   -0.05268   -0.01527    0.09696
 54 Cl   -0.08665   -0.23577    0.01712
 55 Cl    0.09023   -0.09519    0.17944
 56 Cl   -0.07545   -0.15181   -0.36480
 57 Cl   -0.15593    0.06690    0.11822
 58 Cl    0.09113   -0.01192   -0.12285
 59 Cl    0.01087   -0.00602   -0.08453
 60 Cl    0.03691    0.02616    0.05495
 61 Cl    0.05391    0.06500    0.06972
 62 Cl    0.01133   -0.00670   -0.07454
 63 Cl   -0.07951    0.09162   -0.10552
 64 Cl    0.13070   -0.01811    0.06075
 65 Cl   -0.04166    0.12448   -0.03818
 66 Cl    0.04599   -0.12857   -0.00147
 67 Cl   -0.02189    0.00664    0.00077

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.875657    0.018746   10.002879    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.222721    2.392758    9.937534    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.262589    0.037007    9.935310    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.583099    2.323413    9.976729    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884051    3.105984   12.080163    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.548789    0.811501   12.069000    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.490437    3.083732   12.100805    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193104    0.843211   12.105641    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.528147    1.584572   14.254680    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.806847    3.864017   14.253109    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.871355    1.582421   14.233388    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.188214    3.841164   14.230163    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.861324    0.072578   16.417561    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197092    2.317154   16.387433    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.255350    0.064946   16.390740    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.568733    2.319807   16.426901    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.837291    3.074576   18.548931    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.517428    0.798607   18.565103    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.479867    3.092736   18.581445    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.145952    0.788988   18.557419    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.445082    1.527549   20.657738    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.805671    3.800474   20.800859    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.809839    1.500915   20.630854    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.139510    3.814919   20.694383    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.487328    4.613073   10.072619    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.733411    4.569699    7.196976    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.168878    5.366078   12.076333    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.820169    5.370417   12.101105    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.107385    6.130088   14.273568    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.506577    6.121868   14.232379    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.487128    4.617957   16.393389    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.867928    4.586555   16.376882    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.154500    5.296539   18.516355    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.832911    5.312787   18.573843    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.112331    6.011981   20.703785    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.457795    6.100183   20.571438    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.482884    0.043607   10.055083    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.823078    2.325535   10.009720    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132824    3.078683   12.127289    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819628    0.829433   12.116222    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131186    1.598141   14.267642    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.415592    3.850224   14.263299    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.487150    0.064218   16.386689    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.795077    2.338243   16.410056    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.072517    3.066939   18.570498    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.767197    0.806770   18.530094    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.059638    1.555610   20.667758    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.367987    3.483148   24.207860    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.161374    4.607856   10.081845    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440826    5.361312   12.145164    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.755912    6.115480   14.245811    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.103161    4.593069   16.412554    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.400127    5.314285   18.529075    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.730226    6.079517   20.574186    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.915812    2.539325   22.760753    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.967748    4.356248    7.887370    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.127530    4.368033   25.986026    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.121243   -0.276879    4.217260    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.774979    5.593840    4.821173    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.920598    0.159500   26.445672    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.718745    5.210750   22.597955    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.675719    0.313345    8.072931    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.464594    4.311457    5.064326    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.643047   -0.935535   22.511925    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.617921    2.372703   22.554200    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.603145    3.674154    8.059063    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.125121    1.283574    8.125242    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.624345    5.948491   26.258654    ( 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 09:45:02 -4600.407421  -1.82
iter:   2 09:45:47 -4610.063363  -1.75  -1.97
iter:   3 09:46:36 -4600.129070  -2.28  -1.72
iter:   4 09:47:30 -4598.923528  -2.95  -2.28
iter:   5 09:48:23 -4598.556117  -3.49  -2.45
iter:   6 09:49:21 -4598.148979  -3.50  -2.54
iter:   7 09:50:28 -4597.874794  -3.39  -2.68
iter:   8 09:51:38 -4597.960346c -4.33  -2.73
iter:   9 09:52:38 -4598.354149  -3.45  -2.76
iter:  10 09:53:33 -4597.897359  -4.25  -2.32
iter:  11 09:54:34 -4597.958026  -3.89  -2.78
iter:  12 09:55:31 -4597.861377c -4.08  -2.71
iter:  13 09:56:28 -4597.842394c -4.50  -3.05
iter:  14 09:57:24 -4597.837165c -5.25  -3.07
iter:  15 09:58:25 -4597.858722c -4.89  -3.10
iter:  16 09:59:19 -4597.860754c -4.88  -3.28
iter:  17 10:00:31 -4597.860490c -5.18  -3.44
iter:  18 10:01:26 -4597.856115c -5.88  -3.40
iter:  19 10:02:25 -4597.852211c -6.30  -3.74
iter:  20 10:03:18 -4597.854541c -6.50  -3.82
iter:  21 10:04:11 -4597.851343c -5.96  -3.85
iter:  22 10:05:05 -4597.851992c -6.37  -3.99
iter:  23 10:06:07 -4597.852584c -7.05  -3.93
iter:  24 10:07:00 -4597.850347c -6.34  -4.15c
iter:  25 10:08:04 -4597.850630c -7.31  -4.31c
iter:  26 10:08:58 -4597.851291c -7.23  -4.43c
iter:  27 10:10:01 -4597.851821c -7.84c -4.54c

Converged after 27 iterations.

Dipole moment: (7.583684, -7.762392, -0.005744) |e|*Ang

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

Kinetic:       +502.484282
Potential:     -536.335201
External:        +0.000000
XC:            -4562.894044
Entropy (-ST):   -0.725968
Local:           -0.743873
--------------------------
Free energy:   -4598.214805
Extrapolated:  -4597.851821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.45810    1.47953
  0   345      0.59204    0.85374
  0   346      0.67160    0.50317
  0   347      0.80589    0.16136

  1   344      0.30220    1.86221
  1   345      0.33043    1.82128
  1   346      0.35591    1.77524
  1   347      0.47319    1.41940


Fermi level: 0.56258

No gap

Forces in eV/Ang:
  0 Cu    0.00797   -0.06126    0.08560
  1 Cu   -0.00966   -0.01752   -0.02654
  2 Cu   -0.02530    0.00165    0.07835
  3 Cu   -0.01370    0.04730   -0.11952
  4 Cu   -0.02160    0.01849   -0.01324
  5 Cu    0.01878    0.06378    0.00525
  6 Cu    0.00648   -0.00352    0.01654
  7 Cu    0.02188   -0.02394   -0.00785
  8 Cu   -0.08156    0.00509    0.00447
  9 Cu   -0.00043   -0.04483   -0.01719
 10 Cu    0.05143   -0.01638    0.03891
 11 Cu    0.02471    0.03005    0.06941
 12 Cu   -0.01185   -0.07612   -0.03925
 13 Cu   -0.04197    0.07163    0.05714
 14 Cu   -0.02711   -0.02035    0.00654
 15 Cu   -0.04511    0.04204   -0.04639
 16 Cu    0.03962    0.00841    0.06217
 17 Cu    0.04350    0.01604   -0.11503
 18 Cu   -0.01160   -0.07863    0.01937
 19 Cu    0.03888   -0.01771   -0.05405
 20 Cu    0.01372    0.03457    0.03503
 21 Cu   -0.04729   -0.00284   -0.00101
 22 Cu   -0.06474    0.04431   -0.11830
 23 Cu   -0.04337    0.01291    0.06967
 24 Cu    0.03623   -0.07218   -0.15776
 25 Cu    0.25838    0.07207   -0.11843
 26 Cu   -0.00630   -0.02221    0.10724
 27 Cu    0.01708   -0.01460    0.06666
 28 Cu    0.01382   -0.01118    0.00211
 29 Cu   -0.01243    0.00293    0.02523
 30 Cu    0.02216   -0.08255    0.02967
 31 Cu    0.02312    0.00568   -0.00280
 32 Cu   -0.01659    0.06583    0.00759
 33 Cu   -0.09730    0.02236   -0.03928
 34 Cu   -0.02126    0.05029   -0.07986
 35 Cu    0.00138    0.03827   -0.03635
 36 Cu    0.00837    0.04527    0.01196
 37 Cu   -0.02756    0.03047    0.03061
 38 Cu    0.01606   -0.00443    0.02822
 39 Cu    0.00179   -0.02689    0.03910
 40 Cu   -0.05321   -0.06299    0.00517
 41 Cu    0.04312    0.01612   -0.00431
 42 Cu    0.02161   -0.01750    0.06097
 43 Cu   -0.00390   -0.00319   -0.01273
 44 Cu    0.09146    0.09246    0.12783
 45 Cu    0.03005    0.01569    0.04608
 46 Cu    0.09413    0.02901   -0.08365
 47 Cu   -0.03271   -0.00408   -0.06314
 48 Cu   -0.07445    0.02568    0.03384
 49 Cu   -0.03920    0.01415   -0.02486
 50 Cu   -0.05381    0.01219    0.03348
 51 Cu   -0.02019   -0.01545   -0.05201
 52 Cu   -0.01558   -0.03305   -0.01644
 53 Cu    0.02149   -0.04053    0.02671
 54 Cl   -0.10370   -0.18961    0.02314
 55 Cl   -0.01361   -0.07944    0.10297
 56 Cl    0.04585   -0.00280   -0.03760
 57 Cl   -0.04711    0.00688    0.15557
 58 Cl   -0.00160    0.04254   -0.13027
 59 Cl    0.07937   -0.04044   -0.06584
 60 Cl    0.04675   -0.02526    0.08479
 61 Cl    0.06299    0.06550    0.05764
 62 Cl    0.00659    0.00237   -0.18466
 63 Cl   -0.07086    0.08069    0.01829
 64 Cl    0.18397    0.01530    0.02448
 65 Cl   -0.16105    0.01798    0.09716
 66 Cl    0.03279   -0.08410   -0.04285
 67 Cl   -0.09509    0.03506   -0.05123

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.878288    0.012481   10.015993    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.216416    2.388005    9.931981    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272523    0.033413    9.934333    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.581410    2.336576    9.959354    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.886385    3.104290   12.096122    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.554783    0.820016   12.068622    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.489017    3.087567   12.106459    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.196949    0.844742   12.103095    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.526756    1.584320   14.252963    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.812185    3.857631   14.258334    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.879727    1.573461   14.252804    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.194524    3.845249   14.243694    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.852250    0.060425   16.435673    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.191370    2.318082   16.403909    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.245385    0.050758   16.387934    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.556948    2.315119   16.419633    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.838980    3.079170   18.558612    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.510734    0.805331   18.557056    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.477699    3.073438   18.605487    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.140340    0.793655   18.566024    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.444800    1.533712   20.697680    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.806756    3.820451   20.807542    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.803937    1.528452   20.616732    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.146946    3.852502   20.720291    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.476702    4.619427   10.095709    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.763138    4.565722    7.092953    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.168662    5.376311   12.097693    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.828876    5.378700   12.126666    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.110275    6.134227   14.287238    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.503785    6.125497   14.244078    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.493749    4.608183   16.405205    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.870790    4.583472   16.377100    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.156571    5.299134   18.519614    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.829006    5.299300   18.587600    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.140101    6.028443   20.690716    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.469195    6.119379   20.574505    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.486200    0.033744   10.055491    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811453    2.325725   10.014550    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129460    3.077871   12.115743    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816250    0.824774   12.103495    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127129    1.595425   14.258238    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.418988    3.847656   14.263809    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.471792    0.052540   16.392215    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.783970    2.334314   16.405328    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.072236    3.064736   18.584574    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.761239    0.809102   18.521001    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.060915    1.573150   20.661837    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.334475    3.434955   24.193666    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.144828    4.606077   10.072297    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.434505    5.356022   12.150498    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754826    6.120723   14.241451    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.108452    4.583288   16.415022    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.404270    5.302367   18.525704    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.739709    6.095245   20.571101    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.882062    2.476707   22.787720    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.951619    4.290990    7.936060    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.148776    4.363905   25.924613    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.080241   -0.252909    4.325408    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.781780    5.597663    4.779886    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.917873    0.152994   26.373524    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.738510    5.230825   22.612052    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.688272    0.332584    8.082470    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.482758    4.309543    4.958828    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.641885   -0.910839   22.493669    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.634876    2.372122   22.555646    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.632395    3.736228    8.040123    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.119372    1.247022    8.124325    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.629495    5.946238   26.265925    ( 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 10:11:44 -4599.279280  -1.96
iter:   2 10:12:58 -4603.317404  -2.13  -2.15
iter:   3 10:14:13 -4599.753632  -2.42  -1.97
iter:   4 10:15:19 -4598.515445  -3.32  -2.24
iter:   5 10:16:32 -4598.188010  -3.57  -2.57
iter:   6 10:17:41 -4598.170692c -4.09  -2.70
iter:   7 10:18:37 -4598.868685  -3.18  -2.69
iter:   8 10:19:47 -4597.964583  -4.23  -2.17
iter:   9 10:21:04 -4597.975425  -5.18  -2.67
iter:  10 10:22:08 -4597.953126c -4.49  -2.68
iter:  11 10:23:03 -4597.973638c -4.39  -2.84
iter:  12 10:23:56 -4597.952703c -4.34  -2.99
iter:  13 10:24:55 -4597.934888c -4.61  -3.02
iter:  14 10:25:47 -4597.965366c -4.89  -3.02
iter:  15 10:26:48 -4597.957075c -5.92  -3.12
iter:  16 10:27:48 -4597.945644c -4.83  -3.12
iter:  17 10:28:42 -4597.945075c -5.17  -3.44
iter:  18 10:29:47 -4597.947652c -5.72  -3.27
iter:  19 10:31:01 -4597.945167c -6.29  -3.72
iter:  20 10:31:55 -4597.948304c -6.18  -3.83
iter:  21 10:32:55 -4597.945624c -6.78  -3.62
iter:  22 10:33:54 -4597.948551c -6.39  -3.73
iter:  23 10:34:50 -4597.947787c -7.20  -4.04c
iter:  24 10:35:51 -4597.945867c -6.71  -4.01c
iter:  25 10:36:53 -4597.945897c -7.51c -4.19c

Converged after 25 iterations.

Dipole moment: (6.156084, -4.677520, 0.055006) |e|*Ang

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

Kinetic:       +501.960591
Potential:     -536.046766
External:        +0.000000
XC:            -4562.756617
Entropy (-ST):   -0.726037
Local:           -0.740086
--------------------------
Free energy:   -4598.308915
Extrapolated:  -4597.945897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.45705    1.47667
  0   345      0.59316    0.83951
  0   346      0.66624    0.51669
  0   347      0.80732    0.15665

  1   344      0.29975    1.86305
  1   345      0.33363    1.81298
  1   346      0.35632    1.77082
  1   347      0.46797    1.43342


Fermi level: 0.56079

No gap

Forces in eV/Ang:
  0 Cu   -0.00277   -0.02940    0.08867
  1 Cu   -0.00377   -0.00955   -0.01580
  2 Cu   -0.05180    0.04901    0.09853
  3 Cu   -0.01628    0.02348   -0.09363
  4 Cu   -0.02208    0.01335   -0.06731
  5 Cu    0.00040    0.05565    0.01221
  6 Cu    0.00767   -0.01671    0.03672
  7 Cu    0.02170   -0.01099    0.01817
  8 Cu   -0.08295    0.00195    0.02445
  9 Cu   -0.00886   -0.00717   -0.02800
 10 Cu    0.01904    0.02298   -0.01684
 11 Cu    0.01244    0.00497    0.04549
 12 Cu    0.00671   -0.04939   -0.07001
 13 Cu   -0.03610    0.03731    0.02277
 14 Cu   -0.01450    0.03837    0.01271
 15 Cu   -0.01384    0.03952   -0.00102
 16 Cu    0.03210    0.01686    0.01960
 17 Cu    0.05140   -0.01184   -0.07666
 18 Cu   -0.01984   -0.00305   -0.00249
 19 Cu    0.06845   -0.07013   -0.05292
 20 Cu    0.00631    0.07513   -0.01865
 21 Cu   -0.03395   -0.02171    0.03529
 22 Cu   -0.02277    0.03729   -0.03343
 23 Cu   -0.04398   -0.07992    0.03413
 24 Cu    0.08524   -0.07844   -0.06190
 25 Cu    0.22462    0.04532   -0.16252
 26 Cu    0.00315   -0.04595    0.06037
 27 Cu   -0.02870   -0.05624   -0.02458
 28 Cu   -0.00377   -0.04925   -0.03328
 29 Cu    0.02003   -0.01683    0.01854
 30 Cu    0.00121   -0.07457    0.02659
 31 Cu    0.00478   -0.00488   -0.00406
 32 Cu    0.00786    0.04358    0.01845
 33 Cu   -0.06267    0.06836   -0.07832
 34 Cu   -0.17176    0.00806   -0.11953
 35 Cu    0.00401    0.02672    0.00913
 36 Cu   -0.00652    0.03901   -0.00608
 37 Cu    0.00691    0.01181   -0.00120
 38 Cu    0.02578    0.00218    0.05294
 39 Cu    0.01493   -0.00088    0.09054
 40 Cu   -0.02892   -0.05428    0.01482
 41 Cu    0.03424    0.00811   -0.01692
 42 Cu    0.06967    0.03562    0.04857
 43 Cu    0.03561   -0.02190    0.02462
 44 Cu    0.08040    0.10752    0.05166
 45 Cu    0.01448   -0.00203    0.10027
 46 Cu    0.07785    0.01278   -0.06215
 47 Cu    0.00074    0.02352    0.01822
 48 Cu   -0.05718    0.03704    0.09927
 49 Cu   -0.02156    0.02348   -0.05391
 50 Cu   -0.08255   -0.00735    0.06721
 51 Cu   -0.05611   -0.01284   -0.04006
 52 Cu   -0.03385    0.02600    0.00348
 53 Cu    0.05580   -0.03096   -0.03423
 54 Cl   -0.11584   -0.15564   -0.02096
 55 Cl   -0.09139   -0.07386   -0.05388
 56 Cl    0.05377    0.00113   -0.01677
 57 Cl    0.07918   -0.06265    0.14996
 58 Cl   -0.09729    0.09297   -0.12854
 59 Cl    0.08689   -0.04770   -0.01909
 60 Cl    0.04334   -0.04304    0.00755
 61 Cl    0.08797    0.05424    0.03371
 62 Cl   -0.00099    0.03702   -0.07472
 63 Cl   -0.04914    0.04954    0.13492
 64 Cl    0.16978    0.01479   -0.04045
 65 Cl   -0.09178   -0.03759    0.09358
 66 Cl   -0.01311   -0.03365   -0.04775
 67 Cl   -0.10342    0.04159   -0.08789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.879949    0.006160   10.032771    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.209224    2.380826    9.923717    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276741    0.035370    9.949812    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.579607    2.348249    9.931988    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.886940    3.104577   12.101362    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.561304    0.834232   12.068028    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.487716    3.090407   12.110326    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203095    0.845046   12.099619    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514757    1.585234   14.252834    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815687    3.851426   14.258587    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888518    1.569077   14.265691    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201660    3.850705   14.259091    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.845726    0.047558   16.440735    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.181642    2.322593   16.421426    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.236767    0.043172   16.387608    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.545512    2.316725   16.411852    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.844136    3.084958   18.570225    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.512229    0.813321   18.542888    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.475030    3.057472   18.626896    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.142448    0.790539   18.567735    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.445537    1.544205   20.735256    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.801194    3.836743   20.820704    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.796820    1.556113   20.606014    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.145375    3.877545   20.742983    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.477974    4.617898   10.098315    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.806786    4.565282    6.929927    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.171668    5.378782   12.118545    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.829165    5.379350   12.143311    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.111559    6.132353   14.293347    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.503538    6.127417   14.253813    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.498934    4.592216   16.417337    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.872988    4.581637   16.378661    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.156676    5.307007   18.524425    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815611    5.294778   18.588039    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.146680    6.045846   20.672288    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.476412    6.137678   20.581653    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.487331    0.029552   10.055662    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.804003    2.326836   10.024900    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130208    3.078293   12.111589    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815391    0.820101   12.103002    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120537    1.587976   14.250689    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.426479    3.846269   14.261471    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.466598    0.048885   16.403513    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.779262    2.328738   16.405155    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.081412    3.077586   18.605092    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.760413    0.813562   18.527953    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.071709    1.592008   20.653239    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.298321    3.389965   24.235164    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.122853    4.608647   10.073274    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.427764    5.355257   12.148959    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744455    6.125619   14.244768    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.108193    4.574980   16.411418    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.404048    5.295829   18.524659    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.747511    6.107725   20.571860    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.846870    2.400027   22.815809    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.920227    4.222561    7.965410    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.174497    4.370729   25.906307    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.047681   -0.242215    4.429045    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.785134    5.599871    4.722037    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.916365    0.143582   26.327289    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.771916    5.240904   22.622399    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.706272    0.356803    8.093307    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.494771    4.314257    4.819596    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.633277   -0.897690   22.489334    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.670578    2.373100   22.553109    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.656867    3.792780    8.025925    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.116650    1.206507    8.114333    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.632705    5.944145   26.277895    ( 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 10:38:21 -4599.550432  -1.80
iter:   2 10:39:23 -4599.803648  -2.43  -2.24
iter:   3 10:40:25 -4598.416246  -2.98  -2.13
iter:   4 10:41:19 -4598.348094  -4.26  -2.52
iter:   5 10:42:12 -4598.214614c -4.22  -2.58
iter:   6 10:43:14 -4598.237856c -3.47  -2.59
iter:   7 10:44:17 -4598.124449c -4.71  -2.48
iter:   8 10:45:11 -4598.044383c -4.62  -2.63
iter:   9 10:46:25 -4598.229544c -4.13  -2.82
iter:  10 10:47:22 -4598.029415c -4.15  -2.50
iter:  11 10:48:17 -4598.074958c -4.58  -3.18
iter:  12 10:49:11 -4598.036498c -5.21  -3.17
iter:  13 10:50:08 -4598.038805c -4.99  -3.29
iter:  14 10:51:21 -4598.033677c -5.24  -3.34
iter:  15 10:52:19 -4598.036449c -5.31  -3.38
iter:  16 10:53:17 -4598.037633c -5.61  -3.67
iter:  17 10:54:32 -4598.034526c -6.82  -3.79
iter:  18 10:55:16 -4598.038793c -6.41  -3.89
iter:  19 10:56:17 -4598.036052c -6.51  -3.96
iter:  20 10:57:06 -4598.037254c -6.70  -4.04c
iter:  21 10:58:24 -4598.037039c -7.29  -4.16c
iter:  22 10:59:30 -4598.036307c -6.63  -4.30c
iter:  23 11:00:27 -4598.036208c -7.85c -4.55c

Converged after 23 iterations.

Dipole moment: (5.125812, -2.272250, 0.089219) |e|*Ang

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

Kinetic:       +500.322962
Potential:     -534.884329
External:        +0.000000
XC:            -4562.356159
Entropy (-ST):   -0.721258
Local:           -0.758053
--------------------------
Free energy:   -4598.396837
Extrapolated:  -4598.036208

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.46115    1.47500
  0   345      0.60176    0.81556
  0   346      0.66692    0.52822
  0   347      0.81453    0.15160

  1   344      0.30555    1.86030
  1   345      0.32643    1.83061
  1   346      0.36409    1.76234
  1   347      0.46777    1.44894


Fermi level: 0.56445

No gap

Forces in eV/Ang:
  0 Cu   -0.02353    0.04515    0.03476
  1 Cu   -0.00713   -0.00249   -0.02232
  2 Cu   -0.05562    0.04660    0.07885
  3 Cu   -0.01921    0.02162   -0.07594
  4 Cu   -0.00696    0.00890   -0.08586
  5 Cu   -0.01088    0.02329    0.02634
  6 Cu   -0.00090   -0.02845    0.04702
  7 Cu   -0.00001    0.00543    0.04505
  8 Cu   -0.04154    0.00056    0.06195
  9 Cu   -0.00966    0.00204   -0.00645
 10 Cu   -0.02674    0.04197   -0.04701
 11 Cu   -0.01209   -0.01643    0.01043
 12 Cu    0.02095   -0.00627   -0.06725
 13 Cu   -0.01430   -0.01647   -0.00350
 14 Cu    0.01072    0.05558    0.02558
 15 Cu    0.01867    0.01664    0.03755
 16 Cu    0.01847    0.03178   -0.03366
 17 Cu    0.04076   -0.02147   -0.01094
 18 Cu   -0.00461    0.06092   -0.00944
 19 Cu    0.05978   -0.06053   -0.02751
 20 Cu    0.00663    0.06935   -0.04359
 21 Cu   -0.00427   -0.03224    0.04178
 22 Cu    0.01901    0.01359    0.03210
 23 Cu   -0.03006   -0.08713   -0.00706
 24 Cu    0.04986   -0.03584    0.04661
 25 Cu    0.17586   -0.00365    0.01633
 26 Cu    0.01012   -0.03957    0.00313
 27 Cu   -0.05826   -0.05339   -0.06355
 28 Cu   -0.01234   -0.05483   -0.03402
 29 Cu    0.02072   -0.02184    0.01989
 30 Cu   -0.02863   -0.03414    0.01925
 31 Cu   -0.02090   -0.00514    0.01234
 32 Cu    0.02837    0.00806    0.02968
 33 Cu   -0.01422    0.07384   -0.06459
 34 Cu   -0.18640   -0.03492   -0.07294
 35 Cu   -0.00388    0.02582    0.00822
 36 Cu    0.00097    0.02221   -0.04870
 37 Cu    0.03569   -0.01582   -0.04056
 38 Cu    0.02836   -0.00129    0.05061
 39 Cu    0.01398    0.01721    0.10975
 40 Cu    0.00099   -0.02136    0.04150
 41 Cu    0.00822   -0.01195   -0.01805
 42 Cu    0.06257    0.05265    0.01697
 43 Cu    0.04097   -0.02883    0.06046
 44 Cu    0.02526    0.07777   -0.02681
 45 Cu    0.01230    0.00185    0.08964
 46 Cu    0.02485    0.00598   -0.00233
 47 Cu   -0.09616   -0.02857   -0.06118
 48 Cu    0.01375   -0.00152    0.05605
 49 Cu    0.01565    0.01756   -0.04243
 50 Cu   -0.06290   -0.02953    0.07369
 51 Cu   -0.05253    0.00119   -0.00510
 52 Cu   -0.02632    0.07173    0.01234
 53 Cu    0.02015   -0.02370   -0.00577
 54 Cl    0.02962   -0.04519    0.06101
 55 Cl   -0.17122   -0.04778   -0.14381
 56 Cl    0.02873   -0.01719   -0.04330
 57 Cl    0.14294   -0.09098    0.13227
 58 Cl   -0.16119    0.13073   -0.07396
 59 Cl    0.07218   -0.04186   -0.01478
 60 Cl    0.04798   -0.03782   -0.04207
 61 Cl    0.10224    0.02285    0.05051
 62 Cl   -0.02577    0.03854   -0.10207
 63 Cl   -0.03464    0.01627    0.11222
 64 Cl    0.11825   -0.00677   -0.06547
 65 Cl    0.05367   -0.03587    0.11312
 66 Cl   -0.06535   -0.01918    0.01232
 67 Cl   -0.08063    0.03142   -0.12066

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.879663    0.005765   10.060156    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.201654    2.371800    9.909524    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276040    0.040902    9.980398    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.576842    2.359963    9.900009    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.889351    3.104533   12.095230    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.566806    0.848371   12.073934    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.487306    3.088554   12.120916    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.211003    0.842804   12.104324    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.499760    1.583277   14.262722    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819819    3.842924   14.263153    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894991    1.567154   14.272805    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207967    3.852677   14.276913    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.842823    0.034099   16.440464    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.171129    2.321620   16.439966    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.229948    0.039748   16.392102    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.537719    2.317053   16.406198    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.849554    3.091743   18.578466    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.516142    0.819166   18.528716    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.471557    3.044797   18.645202    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.151208    0.780275   18.571886    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.448970    1.567720   20.777539    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.797789    3.859817   20.822647    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.786231    1.586289   20.595504    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.135699    3.897101   20.755568    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.483030    4.613991   10.102104    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873579    4.559291    6.837209    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.175399    5.375289   12.138468    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.820996    5.372289   12.158925    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.112530    6.121719   14.300553    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.505708    6.124877   14.267573    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.501743    4.570694   16.433741    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.871563    4.577220   16.385167    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.159166    5.314299   18.530782    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.801250    5.297498   18.582864    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.137143    6.067752   20.669853    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.483398    6.165884   20.582920    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.487430    0.021758   10.055715    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.799806    2.324507   10.035353    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.133447    3.077121   12.115361    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816469    0.815767   12.116144    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.115364    1.576503   14.247993    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436245    3.841228   14.258277    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.468436    0.047234   16.422516    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.780244    2.315776   16.412013    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.091734    3.094484   18.617356    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.758306    0.817992   18.548852    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.084387    1.615394   20.642129    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.243843    3.340258   24.183206    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.099446    4.608062   10.083549    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.423626    5.354259   12.146918    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.728705    6.125283   14.258650    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.104966    4.565656   16.411579    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.399791    5.292777   18.535829    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.760583    6.120914   20.571786    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.798648    2.325476   22.847717    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.874763    4.122940    7.991110    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.189937    4.361563   25.781005    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.003719   -0.208619    4.621240    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.773916    5.637225    4.701100    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.920016    0.131073   26.200476    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.796091    5.233800   22.620312    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.728853    0.407851    8.115253    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.523903    4.330105    4.719923    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.650134   -0.843223   22.494124    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.730511    2.351097   22.540637    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.700694    3.855386    8.029180    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.091890    1.154798    8.112950    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.634209    5.939189   26.203596    ( 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 11:01:47 -4604.712589  -1.74
iter:   2 11:02:36 -4636.034492  -1.20  -1.77
iter:   3 11:03:26 -4606.364259  -1.56  -1.49
iter:   4 11:04:16 -4600.921499  -2.25  -1.91
iter:   5 11:05:04 -4600.094983  -3.18  -2.21
iter:   6 11:05:54 -4599.539990  -3.61  -2.37
iter:   7 11:06:43 -4598.517882  -2.83  -2.44
iter:   8 11:07:32 -4598.333669  -3.50  -2.53
iter:   9 11:08:23 -4598.356383c -3.31  -2.67
iter:  10 11:09:15 -4598.421761c -3.60  -2.56
iter:  11 11:10:06 -4598.294278c -3.92  -2.63
iter:  12 11:11:01 -4598.252320c -4.27  -2.69
iter:  13 11:11:55 -4598.178830c -3.71  -2.77
iter:  14 11:12:51 -4598.212008c -3.85  -2.67
iter:  15 11:13:41 -4598.140058c -4.07  -2.70
iter:  16 11:14:37 -4598.114816c -5.06  -2.87
iter:  17 11:15:49 -4598.103728c -4.57  -3.18
iter:  18 11:17:16 -4598.102227c -5.68  -3.19
iter:  19 11:18:11 -4598.118569c -5.27  -3.44
iter:  20 11:19:01 -4598.114241c -5.71  -3.51
iter:  21 11:19:51 -4598.108954c -6.18  -3.61
iter:  22 11:20:41 -4598.112150c -5.99  -3.73
iter:  23 11:21:30 -4598.110517c -6.36  -3.90
iter:  24 11:22:20 -4598.111177c -6.48  -4.00c
iter:  25 11:23:09 -4598.111289c -6.86  -4.13c
iter:  26 11:23:58 -4598.111091c -8.09c -4.08c

Converged after 26 iterations.

Dipole moment: (3.144525, 0.424664, 0.166521) |e|*Ang

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

Kinetic:       +500.573924
Potential:     -535.151392
External:        +0.000000
XC:            -4562.439288
Entropy (-ST):   -0.713745
Local:           -0.737463
--------------------------
Free energy:   -4598.467963
Extrapolated:  -4598.111091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.46650    1.45881
  0   345      0.60500    0.80579
  0   346      0.66423    0.54352
  0   347      0.81699    0.14985

  1   344      0.30892    1.85747
  1   345      0.31718    1.84614
  1   346      0.36879    1.75495
  1   347      0.46946    1.44703


Fermi level: 0.56566

No gap

Forces in eV/Ang:
  0 Cu   -0.04009    0.06729   -0.00514
  1 Cu    0.01551   -0.00025   -0.00048
  2 Cu   -0.03072    0.02532    0.05443
  3 Cu   -0.02453    0.00759   -0.02384
  4 Cu    0.00697    0.00342   -0.07639
  5 Cu   -0.01731   -0.01684    0.04277
  6 Cu   -0.00565   -0.04334    0.02165
  7 Cu   -0.02332    0.01234    0.04517
  8 Cu    0.01798   -0.00335    0.07735
  9 Cu   -0.01802   -0.00167    0.01183
 10 Cu   -0.06160    0.03484   -0.06193
 11 Cu   -0.03728   -0.02629   -0.03691
 12 Cu    0.03136    0.03665   -0.05566
 13 Cu    0.01291   -0.05468   -0.03665
 14 Cu    0.04469    0.03310    0.03406
 15 Cu    0.04815   -0.00229    0.05433
 16 Cu    0.00112    0.03898   -0.08271
 17 Cu    0.03181    0.00506    0.04104
 18 Cu    0.01969    0.10577   -0.01844
 19 Cu    0.01578   -0.00342   -0.00164
 20 Cu    0.00800   -0.00192   -0.06751
 21 Cu    0.00402   -0.06230    0.01926
 22 Cu    0.07511   -0.02139    0.05461
 23 Cu    0.01008   -0.06718   -0.04042
 24 Cu   -0.01397   -0.00548    0.06729
 25 Cu    0.06136   -0.07832   -0.12056
 26 Cu   -0.00060   -0.01156   -0.02503
 27 Cu   -0.04290   -0.02117   -0.07662
 28 Cu   -0.01813   -0.02880   -0.04053
 29 Cu   -0.00263   -0.02420    0.00271
 30 Cu   -0.05523    0.02449   -0.01506
 31 Cu   -0.03723    0.00849    0.02121
 32 Cu    0.01417   -0.02154    0.02378
 33 Cu    0.04582    0.05646   -0.02422
 34 Cu   -0.09378   -0.05842   -0.00569
 35 Cu   -0.01860   -0.03093    0.04243
 36 Cu    0.00118    0.02422   -0.04921
 37 Cu    0.03669   -0.03613   -0.04435
 38 Cu    0.01615   -0.00735    0.02203
 39 Cu   -0.01113    0.02114    0.09466
 40 Cu    0.01866    0.01360    0.07041
 41 Cu   -0.02466   -0.02385   -0.01675
 42 Cu    0.02572    0.03282   -0.03469
 43 Cu    0.02464   -0.00312    0.06932
 44 Cu   -0.03489    0.02822   -0.07465
 45 Cu    0.02873    0.01954    0.02358
 46 Cu   -0.04867    0.01556    0.08510
 47 Cu   -0.04940    0.02549    0.06899
 48 Cu    0.07679   -0.01897    0.02248
 49 Cu    0.04251    0.01465   -0.01058
 50 Cu   -0.00539   -0.04413    0.04307
 51 Cu   -0.02073    0.02687    0.01185
 52 Cu    0.00083    0.09840    0.00794
 53 Cu   -0.06247   -0.01669    0.04491
 54 Cl    0.01391   -0.09363   -0.07936
 55 Cl   -0.12338   -0.00531   -0.12810
 56 Cl    0.09150    0.02275    0.05130
 57 Cl    0.24889   -0.14447    0.02882
 58 Cl   -0.24069    0.15403   -0.00189
 59 Cl    0.02062   -0.01562    0.04350
 60 Cl    0.05044   -0.02012   -0.10195
 61 Cl    0.11831    0.04008    0.05888
 62 Cl   -0.04549    0.08904    0.07136
 63 Cl   -0.07737   -0.00566    0.00508
 64 Cl    0.08057   -0.01011   -0.07080
 65 Cl    0.08960   -0.06015    0.09133
 66 Cl   -0.09460   -0.00260    0.03076
 67 Cl   -0.04156    0.02004   -0.10468

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.875219    0.013135   10.063863    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.200552    2.368222    9.901563    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.270913    0.044167   10.005622    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.575745    2.362739    9.885569    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.890433    3.106533   12.079649    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.567658    0.852973   12.078705    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.486416    3.084260   12.121665    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210398    0.841427   12.108210    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.492140    1.583932   14.272976    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818130    3.839203   14.263694    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890407    1.571941   14.264673    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205643    3.852310   14.278188    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.846480    0.036007   16.426406    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.167691    2.320492   16.441161    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.234549    0.044397   16.397845    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.540149    2.321051   16.407835    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.852645    3.097703   18.575507    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.525558    0.824460   18.525338    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.474305    3.051602   18.646913    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.158454    0.776880   18.568103    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.453451    1.571709   20.780085    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.793328    3.856053   20.828236    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.789692    1.588060   20.597793    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.125893    3.890068   20.747976    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.485625    4.608555   10.086286    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.901957    4.553216    6.771915    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.178226    5.368944   12.140208    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.810735    5.365533   12.151016    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.110214    6.114709   14.294741    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.505876    6.121940   14.268466    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.496017    4.565314   16.434024    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.867475    4.578962   16.389362    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.158778    5.317562   18.534876    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.795626    5.308835   18.569322    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116462    6.066629   20.670166    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.478257    6.169755   20.584110    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.485209    0.026180   10.053615    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.803573    2.322462   10.042305    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.138288    3.077927   12.122024    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816139    0.816616   12.134245    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.113526    1.573376   14.255459    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438403    3.838763   14.254346    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.476015    0.054014   16.425580    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.784983    2.312816   16.422078    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.095930    3.110042   18.619863    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.766053    0.823400   18.564019    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.087864    1.621865   20.647059    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.222812    3.336161   24.225357    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.100556    4.607317   10.087421    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.426794    5.358240   12.144573    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.721451    6.121393   14.268897    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.101236    4.568972   16.408225    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.397609    5.304958   18.539361    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.750435    6.116799   20.583937    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.799998    2.294500   22.852775    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.846009    4.107985    7.973900    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.202283    4.374908   25.800368    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.009371   -0.220364    4.641074    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.761167    5.653594    4.684257    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.920145    0.122539   26.211810    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.818269    5.222121   22.609250    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.747619    0.424598    8.130617    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.516017    4.344726    4.672961    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.638353   -0.845985   22.499334    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.764321    2.344161   22.532478    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.713948    3.856113    8.043916    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.086456    1.135361    8.107812    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.629976    5.939147   26.191455    ( 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 11:25:24 -4598.365333  -2.42
iter:   2 11:26:14 -4598.284991  -3.41  -2.69
iter:   3 11:27:03 -4598.176177c -4.31  -2.51
iter:   4 11:27:59 -4598.190712c -4.48  -2.92
iter:   5 11:28:49 -4598.171563c -4.38  -2.99
iter:   6 11:29:40 -4598.182835c -4.68  -2.96
iter:   7 11:30:29 -4598.185475c -5.00  -3.12
iter:   8 11:31:19 -4598.164198c -5.16  -3.14
iter:   9 11:32:06 -4598.157191c -4.90  -3.17
iter:  10 11:32:57 -4598.156138c -5.53  -3.49
iter:  11 11:33:47 -4598.160228c -5.55  -3.48
iter:  12 11:34:47 -4598.161218c -6.41  -3.81
iter:  13 11:35:36 -4598.163943c -6.40  -3.86
iter:  14 11:36:26 -4598.159148c -6.79  -3.84
iter:  15 11:37:16 -4598.163458c -6.12  -3.95
iter:  16 11:38:07 -4598.160374c -6.74  -3.99
iter:  17 11:38:57 -4598.160037c -7.12  -4.37c
iter:  18 11:39:50 -4598.161018c -7.16  -4.44c
iter:  19 11:40:41 -4598.160952c -7.91c -4.51c

Converged after 19 iterations.

Dipole moment: (3.899631, 0.499515, 0.137914) |e|*Ang

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

Kinetic:       +501.432737
Potential:     -535.721072
External:        +0.000000
XC:            -4562.765838
Entropy (-ST):   -0.710485
Local:           -0.751537
--------------------------
Free energy:   -4598.516195
Extrapolated:  -4598.160952

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.48108    1.45626
  0   345      0.61859    0.80750
  0   346      0.67639    0.55062
  0   347      0.83189    0.14854

  1   344      0.31964    1.86167
  1   345      0.33015    1.84751
  1   346      0.38145    1.75768
  1   347      0.48272    1.44978


Fermi level: 0.57960

No gap

Forces in eV/Ang:
  0 Cu   -0.03542    0.02629    0.00942
  1 Cu    0.02126    0.00142   -0.00228
  2 Cu   -0.00388   -0.00255    0.02716
  3 Cu   -0.01617   -0.00938    0.00633
  4 Cu    0.00514    0.00014   -0.04778
  5 Cu   -0.01869   -0.02350    0.04320
  6 Cu   -0.00598   -0.03301    0.00127
  7 Cu   -0.02498    0.00842    0.02766
  8 Cu    0.03530   -0.00908    0.06217
  9 Cu   -0.02133   -0.00448    0.01957
 10 Cu   -0.04699    0.01198   -0.03489
 11 Cu   -0.04041   -0.02731   -0.04286
 12 Cu    0.02369    0.04073   -0.01717
 13 Cu    0.02271   -0.04517   -0.03208
 14 Cu    0.03876    0.00253    0.03387
 15 Cu    0.04008   -0.00150    0.04380
 16 Cu   -0.00978    0.02180   -0.06665
 17 Cu    0.01218    0.01778    0.06339
 18 Cu    0.02112    0.07986   -0.02423
 19 Cu   -0.00020    0.04734    0.01822
 20 Cu   -0.00523   -0.03634   -0.07137
 21 Cu    0.00860   -0.05044   -0.02791
 22 Cu    0.05293   -0.03035    0.02288
 23 Cu    0.02311   -0.01221   -0.04698
 24 Cu   -0.04885    0.00409    0.05976
 25 Cu    0.05801   -0.09159   -0.02425
 26 Cu   -0.01140    0.00779   -0.01826
 27 Cu   -0.00427   -0.00098   -0.04989
 28 Cu   -0.01557    0.00016   -0.02798
 29 Cu   -0.01855   -0.02016   -0.00252
 30 Cu   -0.04252    0.04416   -0.01730
 31 Cu   -0.02743    0.01339    0.01762
 32 Cu   -0.00124   -0.00423    0.02998
 33 Cu    0.04922    0.02919    0.02486
 34 Cu   -0.02597   -0.03940    0.00997
 35 Cu   -0.04203   -0.02852    0.00574
 36 Cu    0.00049    0.01860   -0.02380
 37 Cu    0.02210   -0.03118   -0.03944
 38 Cu   -0.00113   -0.01149   -0.00225
 39 Cu   -0.02218    0.01328    0.06118
 40 Cu    0.01552    0.01894    0.07376
 41 Cu   -0.03303   -0.01841   -0.00194
 42 Cu   -0.00115    0.00343   -0.03327
 43 Cu    0.00819    0.02380    0.05461
 44 Cu   -0.04239   -0.01385   -0.05532
 45 Cu    0.02514    0.01932    0.00356
 46 Cu   -0.03472   -0.00079    0.04481
 47 Cu   -0.08155    0.00013    0.00645
 48 Cu    0.05250    0.00896    0.04127
 49 Cu    0.02975    0.00252    0.00001
 50 Cu    0.03182   -0.03398    0.02145
 51 Cu    0.00180    0.02291    0.02085
 52 Cu    0.01668    0.07203    0.00033
 53 Cu   -0.03756   -0.00926    0.01981
 54 Cl    0.09348   -0.01742    0.02445
 55 Cl   -0.05909    0.01647   -0.05746
 56 Cl    0.03033   -0.03275   -0.03515
 57 Cl   -0.04957    0.01413    0.03567
 58 Cl    0.03067    0.01409    0.02365
 59 Cl   -0.09124    0.04146    0.00162
 60 Cl    0.04197    0.00821   -0.04432
 61 Cl    0.09895    0.03752    0.03817
 62 Cl   -0.04503    0.06367   -0.01241
 63 Cl   -0.09151   -0.02957   -0.00972
 64 Cl    0.04036   -0.00567   -0.02714
 65 Cl    0.12132   -0.03464    0.00096
 66 Cl   -0.07865    0.00083    0.00810
 67 Cl    0.07373   -0.04237   -0.11783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.866802    0.020624   10.080209    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.202558    2.360248    9.889662    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.267663    0.049750   10.039434    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.570472    2.368236    9.868361    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894158    3.107949   12.059296    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.567640    0.857319   12.091933    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.486429    3.076063   12.124225    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.211110    0.839593   12.116001    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.488463    1.581921   14.293188    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814910    3.834092   14.270791    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.883229    1.576161   14.254032    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200414    3.848759   14.280377    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.852564    0.039612   16.414774    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.166493    2.311389   16.442591    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.241837    0.048759   16.413426    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.547330    2.322634   16.414452    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.853886    3.106063   18.566165    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.535745    0.834209   18.534684    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.476953    3.066135   18.648484    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.165999    0.779069   18.575145    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.459192    1.586291   20.792671    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.790852    3.859608   20.821381    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.793303    1.597375   20.603977    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.112091    3.890570   20.731355    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.483947    4.601830   10.068990    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.962444    4.526238    6.628322    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.180623    5.363376   12.142466    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.799234    5.357163   12.140048    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.106615    6.105473   14.289403    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504478    6.115296   14.274406    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.485262    4.560862   16.439051    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.859507    4.580658   16.400873    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.158416    5.325322   18.549146    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.794058    5.328509   18.562438    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.092858    6.072091   20.684009    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.469394    6.185750   20.591405    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.482253    0.025136   10.047506    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.808024    2.314564   10.049617    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.143296    3.077305   12.129786    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.813725    0.816542   12.160950    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.113452    1.569400   14.272503    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438881    3.832863   14.252501    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.484147    0.058550   16.433167    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.791186    2.308737   16.440261    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.095520    3.124766   18.614320    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.772313    0.834099   18.591585    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.090318    1.640480   20.659366    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.157984    3.294790   24.274110    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.096497    4.604104   10.099947    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.432646    5.361382   12.144122    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.717224    6.112300   14.287655    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.097320    4.573069   16.411595    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.396635    5.325604   18.554918    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.741100    6.121225   20.602044    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.794848    2.240436   22.869311    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.786748    4.036862    7.959456    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.218424    4.376953   25.784518    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.977580   -0.205813    4.753432    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.735283    5.687232    4.658343    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.907148    0.109373   26.145531    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.853352    5.202350   22.592523    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.783692    0.471032    8.155648    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.520946    4.371604    4.555739    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.635535   -0.836994   22.512669    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.834036    2.323788   22.517247    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.787302    3.893621    8.052855    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.051056    1.096812    8.102156    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.638115    5.937902   26.130726    ( 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 11:42:04 -4599.741502  -1.83
iter:   2 11:42:55 -4601.862057  -2.26  -2.18
iter:   3 11:43:45 -4598.795371  -2.84  -1.98
iter:   4 11:44:36 -4598.625803  -3.98  -2.51
iter:   5 11:45:28 -4598.406834  -4.04  -2.56
iter:   6 11:46:14 -4598.235783  -3.82  -2.67
iter:   7 11:47:25 -4598.359324c -4.21  -2.74
iter:   8 11:48:34 -4598.233612c -3.93  -2.73
iter:   9 11:49:30 -4598.239020c -4.96  -2.79
iter:  10 11:50:20 -4598.393879c -4.50  -2.79
iter:  11 11:51:10 -4598.218530c -3.95  -2.56
iter:  12 11:51:58 -4598.276958c -4.01  -2.65
iter:  13 11:52:47 -4598.282063c -4.65  -2.86
iter:  14 11:53:36 -4598.299823c -4.55  -2.96
iter:  15 11:54:25 -4598.234168c -4.68  -3.06
iter:  16 11:55:14 -4598.203783c -4.98  -3.36
iter:  17 11:56:07 -4598.204650c -6.00  -3.47
iter:  18 11:57:00 -4598.219228c -5.50  -3.52
iter:  19 11:57:54 -4598.210970c -5.22  -3.39
iter:  20 11:58:44 -4598.207130c -5.88  -3.49
iter:  21 11:59:38 -4598.208373c -6.92  -3.77
iter:  22 12:00:27 -4598.206735c -6.14  -3.79
iter:  23 12:01:09 -4598.205503c -6.44  -3.81
iter:  24 12:01:46 -4598.205145c -7.31  -4.20c
iter:  25 12:02:36 -4598.206368c -7.13  -4.22c
iter:  26 12:03:31 -4598.205480c -7.33  -4.22c
iter:  27 12:04:21 -4598.206311c -7.89c -4.49c

Converged after 27 iterations.

Dipole moment: (3.851814, 1.550534, 0.139643) |e|*Ang

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

Kinetic:       +500.925641
Potential:     -535.354695
External:        +0.000000
XC:            -4562.669633
Entropy (-ST):   -0.700536
Local:           -0.757357
--------------------------
Free energy:   -4598.556579
Extrapolated:  -4598.206311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.48877    1.43766
  0   345      0.62021    0.81433
  0   346      0.67395    0.57272
  0   347      0.83467    0.14890

  1   344      0.31496    1.87128
  1   345      0.33388    1.84653
  1   346      0.37941    1.76828
  1   347      0.48887    1.43726


Fermi level: 0.58264

No gap

Forces in eV/Ang:
  0 Cu   -0.00799   -0.00223   -0.02927
  1 Cu   -0.00863   -0.01449   -0.02146
  2 Cu    0.02463   -0.04569   -0.00050
  3 Cu    0.02175   -0.02187    0.01314
  4 Cu   -0.00770   -0.00503   -0.00808
  5 Cu   -0.02342   -0.02696    0.04079
  6 Cu   -0.00119   -0.00681   -0.01626
  7 Cu   -0.02086   -0.00168   -0.00239
  8 Cu    0.03694   -0.01441    0.01270
  9 Cu   -0.02400   -0.00326    0.00674
 10 Cu   -0.01161   -0.01618    0.00802
 11 Cu   -0.03309   -0.02880   -0.04738
 12 Cu    0.00548    0.03273    0.03051
 13 Cu    0.02875    0.00444   -0.02573
 14 Cu    0.02465   -0.02512    0.03388
 15 Cu    0.01336    0.00525    0.01733
 16 Cu   -0.01979    0.00576   -0.02120
 17 Cu   -0.01352    0.02992    0.04199
 18 Cu    0.01790    0.03507   -0.03924
 19 Cu   -0.00877    0.09431    0.01151
 20 Cu    0.00060   -0.09149   -0.09544
 21 Cu    0.00669   -0.04081   -0.07840
 22 Cu    0.02022   -0.02412   -0.00235
 23 Cu    0.03304    0.02814   -0.01856
 24 Cu   -0.08289    0.00694    0.00470
 25 Cu    0.06731   -0.13719    0.14141
 26 Cu   -0.01792    0.01675   -0.00178
 27 Cu    0.02529    0.00968    0.03128
 28 Cu   -0.00512    0.02741   -0.01875
 29 Cu   -0.02549   -0.01535   -0.02001
 30 Cu   -0.01117    0.06062   -0.02072
 31 Cu    0.00128    0.01487   -0.00268
 32 Cu   -0.01800    0.01872   -0.00194
 33 Cu    0.03738   -0.00453    0.05211
 34 Cu    0.06567   -0.01948    0.03100
 35 Cu   -0.05432   -0.04705   -0.01146
 36 Cu   -0.00258    0.00855    0.00863
 37 Cu    0.00026   -0.00856   -0.02998
 38 Cu   -0.02727   -0.02211   -0.01267
 39 Cu   -0.02931   -0.00036    0.01741
 40 Cu    0.00044    0.02176    0.05641
 41 Cu   -0.04058    0.00174    0.01096
 42 Cu   -0.02162   -0.02514   -0.01735
 43 Cu   -0.01094    0.05532    0.02132
 44 Cu   -0.02562   -0.03514   -0.00113
 45 Cu    0.02099    0.02005   -0.04939
 46 Cu   -0.00331   -0.01689   -0.02080
 47 Cu    0.03320    0.09004    0.10591
 48 Cu    0.06010    0.01043   -0.06475
 49 Cu    0.01428   -0.00453    0.02172
 50 Cu    0.05635   -0.01122   -0.01828
 51 Cu    0.02183    0.02035    0.01328
 52 Cu    0.01787    0.01188   -0.01791
 53 Cu   -0.03033   -0.00762    0.01845
 54 Cl    0.09655   -0.00924    0.09637
 55 Cl    0.03978    0.09449    0.04589
 56 Cl   -0.08193   -0.10703   -0.13894
 57 Cl   -0.05328    0.01750    0.00309
 58 Cl    0.04325   -0.00161    0.04909
 59 Cl    0.03902   -0.03216   -0.00160
 60 Cl    0.03625    0.03880    0.01490
 61 Cl    0.06155    0.05619    0.02309
 62 Cl   -0.10115    0.06934   -0.12515
 63 Cl   -0.10290   -0.07165   -0.04383
 64 Cl   -0.02801    0.02990    0.02558
 65 Cl    0.07293    0.00926    0.01060
 66 Cl   -0.05746   -0.02297    0.03765
 67 Cl   -0.04501    0.02266   -0.10355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.859324    0.023476   10.081558    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.202279    2.357752    9.883512    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.265961    0.046463   10.059100    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.572236    2.365237    9.866655    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894254    3.108580   12.046201    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.564014    0.855068   12.104345    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.486206    3.069801   12.121870    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205934    0.839006   12.120877    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.489643    1.579801   14.305017    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.808784    3.831607   14.272384    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.876046    1.577873   14.247690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.192303    3.841957   14.274347    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.857433    0.046393   16.408119    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.169336    2.308037   16.437895    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.249430    0.049036   16.423160    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.553075    2.325087   16.421427    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.852461    3.112023   18.557028    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.542745    0.840827   18.541424    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.481917    3.079373   18.643126    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.171081    0.790965   18.574518    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.465826    1.577956   20.776525    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.791023    3.847736   20.815856    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.803152    1.594774   20.606112    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.111304    3.882643   20.720335    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.473147    4.598652   10.064403    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.992389    4.502618    6.657717    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.179563    5.361690   12.142703    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.796198    5.352267   12.132397    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.103180    6.102825   14.280213    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.501289    6.108763   14.273558    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.477712    4.566108   16.436138    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.855688    4.583301   16.403608    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.157955    5.329167   18.554705    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.798782    5.339477   18.556060    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.080791    6.064316   20.680823    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.459839    6.182496   20.590305    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.477511    0.029324   10.048486    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.812679    2.312451   10.048256    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.142942    3.074631   12.132261    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.808545    0.818830   12.179366    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.112963    1.570517   14.289592    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.433126    3.830012   14.250989    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.487272    0.059846   16.430573    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.793589    2.313868   16.452917    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.093409    3.129139   18.610762    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.780889    0.838782   18.597053    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.092451    1.637919   20.660036    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.151591    3.315042   24.259070    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.107482    4.604991   10.097851    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437857    5.362121   12.143702    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.720252    6.105359   14.294215    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.096394    4.577949   16.411594    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.399207    5.340132   18.555176    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.731933    6.111143   20.607903    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.808822    2.224604   22.870391    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.783542    4.045970    7.948713    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.213988    4.372137   25.754530    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.974145   -0.207767    4.768000    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.732427    5.708909    4.664125    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.909939    0.103056   26.141687    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.859837    5.194729   22.582508    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.808589    0.494327    8.175363    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.499342    4.401413    4.568939    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.610625   -0.835512   22.514879    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.852029    2.315365   22.512452    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.799621    3.875927    8.067690    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.041743    1.081900    8.101299    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.629585    5.936065   26.082339    ( 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 12:05:45 -4598.986204  -2.52
iter:   2 12:06:37 -4602.679376  -2.14  -2.20
iter:   3 12:07:32 -4600.105166  -2.45  -2.06
iter:   4 12:08:30 -4598.851434  -3.14  -2.25
iter:   5 12:09:27 -4598.624803  -3.84  -2.70
iter:   6 12:10:23 -4598.403720  -3.79  -2.80
iter:   7 12:11:22 -4598.364540c -3.32  -2.93
iter:   8 12:12:22 -4598.343917c -3.81  -2.54
iter:   9 12:13:13 -4598.296601c -4.98  -3.01
iter:  10 12:14:04 -4598.267221c -4.82  -3.06
iter:  11 12:15:16 -4598.221945c -4.57  -3.08
iter:  12 12:15:55 -4598.221571c -5.34  -3.25
iter:  13 12:16:45 -4598.240919c -5.31  -3.21
iter:  14 12:17:45 -4598.219348c -5.01  -3.34
iter:  15 12:18:40 -4598.235593c -5.30  -3.46
iter:  16 12:19:32 -4598.226723c -6.01  -3.62
iter:  17 12:20:24 -4598.230173c -6.46  -3.90
iter:  18 12:21:17 -4598.226275c -6.69  -4.03c
iter:  19 12:22:09 -4598.228214c -6.48  -4.01c
iter:  20 12:23:01 -4598.229343c -6.74  -4.01c
iter:  21 12:23:53 -4598.229967c -7.12  -4.24c
iter:  22 12:24:46 -4598.229850c -7.27  -4.36c
iter:  23 12:25:38 -4598.228454c -7.29  -4.44c
iter:  24 12:26:31 -4598.228886c -8.48c -4.72c

Converged after 24 iterations.

Dipole moment: (6.854358, 1.979752, 0.170539) |e|*Ang

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

Kinetic:       +503.051994
Potential:     -536.984762
External:        +0.000000
XC:            -4563.193665
Entropy (-ST):   -0.700511
Local:           -0.752197
--------------------------
Free energy:   -4598.579141
Extrapolated:  -4598.228886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49749    1.42010
  0   345      0.62198    0.82709
  0   346      0.67555    0.58429
  0   347      0.83751    0.15108

  1   344      0.31945    1.87118
  1   345      0.33871    1.84593
  1   346      0.38634    1.76308
  1   347      0.49205    1.44221


Fermi level: 0.58705

No gap

Forces in eV/Ang:
  0 Cu    0.01398   -0.04035    0.01435
  1 Cu   -0.00692   -0.02803   -0.01106
  2 Cu    0.02556   -0.03728    0.01130
  3 Cu    0.02505   -0.04832    0.05394
  4 Cu   -0.01779   -0.00951    0.01655
  5 Cu   -0.01750   -0.02020    0.01576
  6 Cu   -0.00593    0.01206   -0.01795
  7 Cu   -0.01206   -0.00745   -0.02240
  8 Cu    0.01901   -0.01386   -0.02431
  9 Cu   -0.01788   -0.00086    0.00363
 10 Cu    0.01470   -0.02740    0.03821
 11 Cu   -0.01625   -0.02054   -0.03251
 12 Cu   -0.00567    0.01489    0.04376
 13 Cu    0.01999    0.04530   -0.01300
 14 Cu   -0.00243   -0.01237    0.01692
 15 Cu   -0.00806    0.00911   -0.00894
 16 Cu   -0.00754   -0.00360    0.02876
 17 Cu   -0.01558    0.01587    0.01707
 18 Cu   -0.00016    0.00288   -0.04363
 19 Cu   -0.00920    0.07549   -0.00596
 20 Cu   -0.01801   -0.07786   -0.06403
 21 Cu   -0.00158   -0.01307   -0.07961
 22 Cu   -0.02506   -0.03115   -0.01808
 23 Cu    0.03489    0.03203    0.00595
 24 Cu   -0.03769    0.00190    0.03557
 25 Cu   -0.10343   -0.11351   -0.24312
 26 Cu   -0.01277    0.00425    0.01765
 27 Cu    0.03552    0.00787    0.04377
 28 Cu    0.00573    0.03363    0.01086
 29 Cu   -0.01733    0.00158   -0.01199
 30 Cu    0.01444    0.04590   -0.01539
 31 Cu    0.02104    0.00693   -0.01721
 32 Cu   -0.01881    0.02242   -0.02587
 33 Cu    0.01185   -0.01440    0.05815
 34 Cu    0.07635    0.00389    0.02710
 35 Cu   -0.03181   -0.03341   -0.01680
 36 Cu    0.00991    0.01589    0.03103
 37 Cu   -0.01949    0.00251   -0.00626
 38 Cu   -0.03078   -0.01515   -0.01668
 39 Cu   -0.01447   -0.00892   -0.02337
 40 Cu   -0.00991    0.00788    0.02589
 41 Cu   -0.02818    0.01580    0.01927
 42 Cu   -0.01597   -0.02314    0.00212
 43 Cu   -0.01515    0.04512   -0.01809
 44 Cu    0.00745   -0.01710    0.02666
 45 Cu    0.00145    0.00678   -0.06010
 46 Cu    0.02025   -0.01954   -0.02677
 47 Cu   -0.06190   -0.03091   -0.03986
 48 Cu   -0.00641    0.02701   -0.00955
 49 Cu   -0.00950   -0.00899    0.02301
 50 Cu    0.04344    0.00796   -0.02431
 51 Cu    0.02004    0.01381    0.00044
 52 Cu    0.00087   -0.03055   -0.02794
 53 Cu   -0.02297    0.00054    0.03839
 54 Cl    0.06880   -0.01636    0.08569
 55 Cl    0.18190    0.03253    0.13192
 56 Cl    0.05256    0.01631    0.02554
 57 Cl   -0.19893    0.08686   -0.00969
 58 Cl    0.17741   -0.07477    0.04969
 59 Cl   -0.08553    0.03418   -0.00338
 60 Cl    0.03839    0.03261    0.04002
 61 Cl    0.00810    0.07339   -0.00990
 62 Cl   -0.04763    0.08340    0.12276
 63 Cl   -0.05278   -0.07625   -0.06831
 64 Cl   -0.02707    0.04314    0.02503
 65 Cl    0.04419    0.02753   -0.05234
 66 Cl   -0.01189    0.00711    0.00667
 67 Cl    0.07740   -0.03687   -0.07213

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.855589    0.022484   10.082288    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.201348    2.351254    9.875589    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268707    0.041322   10.066951    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.574134    2.361192    9.867821    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.893254    3.107043   12.041360    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.559465    0.851198   12.114246    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.485344    3.067924   12.118725    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201094    0.840070   12.121528    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.495669    1.577369   14.310273    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.803163    3.831726   14.274322    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.872825    1.576281   14.249497    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.185394    3.835034   14.266760    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.859432    0.052402   16.413820    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.174830    2.309089   16.433562    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.253609    0.048272   16.432654    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.556065    2.326462   16.427881    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.848716    3.116644   18.551514    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.543226    0.847210   18.552066    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.484056    3.091049   18.637221    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.171836    0.808627   18.579335    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.468204    1.568351   20.763707    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.791990    3.838789   20.809820    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.807688    1.594757   20.610345    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.115046    3.883628   20.715659    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.459632    4.598378   10.070722    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.006671    4.467174    6.588920    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.177243    5.363441   12.143443    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.798987    5.351293   12.131472    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.101528    6.106219   14.275998    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.497746    6.105192   14.273107    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.474080    4.576894   16.434670    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.855263    4.585822   16.404281    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.157066    5.334486   18.557878    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.807346    5.346928   18.564460    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.083344    6.060212   20.683419    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.451175    6.180376   20.591623    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.476725    0.030367   10.050062    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.814249    2.311544   10.044770    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.139478    3.070939   12.130121    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.803399    0.819441   12.188106    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.113219    1.573912   14.304202    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.425171    3.829739   14.253521    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.485441    0.057759   16.428509    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.792179    2.323057   16.459735    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.088464    3.128411   18.609158    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.783812    0.843692   18.593009    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.092886    1.638675   20.660970    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.126917    3.304489   24.293588    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.113670    4.604381   10.089497    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440740    5.360557   12.147357    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.728781    6.101444   14.296083    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.097311    4.582640   16.414707    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.400865    5.348278   18.554289    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.725998    6.108783   20.613425    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.826837    2.204657   22.889531    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.782784    4.041213    7.956570    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.220602    4.371477   25.763816    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.955097   -0.203970    4.790366    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.731524    5.713338    4.652241    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.905213    0.095995   26.135798    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.878559    5.198986   22.582276    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.829496    0.517360    8.187124    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.482483    4.426690    4.521867    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.592698   -0.854980   22.512517    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.861026    2.319234   22.511173    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.837535    3.890932    8.065138    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.026732    1.066845    8.099677    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.629024    5.936915   26.061814    ( 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 12:27:52 -4598.843528  -2.46
iter:   2 12:28:49 -4599.131670  -2.84  -2.47
iter:   3 12:29:46 -4598.390902  -3.49  -2.27
iter:   4 12:30:43 -4598.361472  -4.33  -2.89
iter:   5 12:31:44 -4598.367850c -4.85  -2.85
iter:   6 12:32:41 -4598.274614c -3.98  -2.91
iter:   7 12:33:37 -4598.281155c -4.83  -2.99
iter:   8 12:34:34 -4598.249086c -4.61  -3.17
iter:   9 12:35:33 -4598.246891c -4.83  -3.12
iter:  10 12:36:29 -4598.282471c -5.02  -3.42
iter:  11 12:37:23 -4598.260293c -5.73  -3.43
iter:  12 12:38:17 -4598.254435c -5.91  -3.68
iter:  13 12:39:12 -4598.259323c -5.99  -3.77
iter:  14 12:40:11 -4598.258923c -6.60  -3.94
iter:  15 12:41:06 -4598.258789c -7.26  -4.09c
iter:  16 12:42:07 -4598.258958c -6.37  -4.20c
iter:  17 12:43:00 -4598.258331c -7.53c -4.38c

Converged after 17 iterations.

Dipole moment: (8.901924, 2.771957, 0.179698) |e|*Ang

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

Kinetic:       +502.203939
Potential:     -536.360295
External:        +0.000000
XC:            -4562.989512
Entropy (-ST):   -0.697602
Local:           -0.763662
--------------------------
Free energy:   -4598.607132
Extrapolated:  -4598.258331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49600    1.42041
  0   345      0.62036    0.82812
  0   346      0.67171    0.59440
  0   347      0.83385    0.15425

  1   344      0.31590    1.87374
  1   345      0.34069    1.84105
  1   346      0.38077    1.77164
  1   347      0.49172    1.43790


Fermi level: 0.58564

No gap

Forces in eV/Ang:
  0 Cu    0.03211   -0.06548    0.05014
  1 Cu   -0.00723   -0.02219   -0.01053
  2 Cu    0.00452   -0.01331    0.02006
  3 Cu    0.01499   -0.03327    0.04368
  4 Cu   -0.02649   -0.01224    0.03029
  5 Cu   -0.00545   -0.00452   -0.00570
  6 Cu   -0.00448    0.01031   -0.00882
  7 Cu    0.00097   -0.01040   -0.02723
  8 Cu   -0.01037   -0.00753   -0.04515
  9 Cu   -0.00723    0.00611   -0.00265
 10 Cu    0.02408   -0.01968    0.04050
 11 Cu    0.00247   -0.00875   -0.00652
 12 Cu   -0.00942   -0.00222    0.03168
 13 Cu    0.00196    0.06489   -0.00048
 14 Cu   -0.02624    0.02063   -0.00926
 15 Cu   -0.01910    0.01374   -0.02240
 16 Cu    0.01099   -0.00202    0.06749
 17 Cu   -0.00269   -0.00620   -0.01659
 18 Cu   -0.01780   -0.00894   -0.03246
 19 Cu   -0.00581    0.01480   -0.03597
 20 Cu   -0.02454   -0.02290   -0.02549
 21 Cu   -0.01460    0.02132   -0.04422
 22 Cu   -0.04619   -0.02590   -0.00537
 23 Cu    0.02472    0.00900    0.02153
 24 Cu    0.02721   -0.00966    0.03602
 25 Cu    0.01639   -0.11727    0.00329
 26 Cu   -0.00593   -0.01481    0.03357
 27 Cu    0.02944   -0.00823    0.02681
 28 Cu    0.01085    0.01752    0.03529
 29 Cu    0.00523    0.01343    0.00901
 30 Cu    0.03399    0.01751   -0.00758
 31 Cu    0.02822   -0.00309   -0.02485
 32 Cu   -0.01318    0.01583   -0.03070
 33 Cu   -0.02487   -0.00695    0.01935
 34 Cu    0.02034    0.00843    0.00011
 35 Cu    0.00573   -0.03045    0.00850
 36 Cu    0.02178    0.01186    0.02867
 37 Cu   -0.02311    0.00770    0.00142
 38 Cu   -0.02344    0.00057   -0.01339
 39 Cu    0.00268   -0.00748   -0.04708
 40 Cu   -0.01676   -0.00811   -0.01602
 41 Cu   -0.00648    0.01970    0.00936
 42 Cu    0.00469    0.00289    0.01349
 43 Cu   -0.00832    0.01474   -0.04705
 44 Cu    0.04286    0.01507    0.04037
 45 Cu   -0.01354   -0.01476   -0.03005
 46 Cu    0.02121   -0.01352    0.02711
 47 Cu    0.01757    0.01340   -0.01032
 48 Cu   -0.03814    0.02502    0.02434
 49 Cu   -0.03437   -0.00723    0.00574
 50 Cu    0.00268    0.01922   -0.01091
 51 Cu    0.00267    0.00836   -0.01109
 52 Cu   -0.01238   -0.03979   -0.02485
 53 Cu   -0.00034    0.00572    0.02598
 54 Cl    0.01295   -0.04463    0.00225
 55 Cl    0.06043    0.03783    0.01594
 56 Cl    0.00989   -0.00342   -0.00353
 57 Cl    0.01492   -0.01576   -0.01316
 58 Cl   -0.02305    0.02806    0.07235
 59 Cl   -0.09065    0.03450   -0.01669
 60 Cl    0.03559    0.00503    0.00332
 61 Cl   -0.03842    0.07151   -0.01201
 62 Cl   -0.08997    0.05864   -0.03678
 63 Cl    0.00902   -0.07383   -0.01946
 64 Cl   -0.00834    0.04536   -0.00378
 65 Cl    0.04511    0.02238   -0.05966
 66 Cl    0.01416    0.02274   -0.01025
 67 Cl    0.08292   -0.04180   -0.07156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.857325    0.014113   10.089320    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.200026    2.343074    9.869572    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.270584    0.035481   10.078409    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.577163    2.354017    9.875260    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.889057    3.104393   12.040607    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.555527    0.847125   12.121974    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.484283    3.066993   12.115845    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197567    0.838581   12.119025    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.498516    1.573817   14.309589    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.797667    3.831677   14.276453    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.872538    1.572759   14.253807    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.179483    3.828213   14.259189    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.860439    0.057035   16.419517    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.179263    2.317627   16.428499    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.254528    0.050610   16.439022    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.557302    2.329560   16.429498    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.848186    3.119109   18.555714    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.544641    0.850963   18.559692    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.483879    3.099189   18.626075    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.172083    0.823075   18.577397    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.465026    1.557859   20.749165    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.791821    3.831801   20.799271    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.806005    1.588941   20.614506    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.121280    3.885080   20.713025    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.453961    4.595291   10.076262    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.021166    4.424500    6.560890    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.175332    5.360978   12.147870    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.803725    5.348397   12.133706    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.101595    6.110208   14.276784    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.494970    6.103738   14.273641    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.474735    4.587440   16.431076    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.858010    4.587369   16.401834    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.153569    5.340924   18.556900    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.809821    5.353807   18.570147    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.086131    6.057505   20.685139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.443957    6.173436   20.593701    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.480235    0.034226   10.051490    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.813297    2.310997   10.041058    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.133545    3.068336   12.128308    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.799638    0.818889   12.189538    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.111191    1.574809   14.314048    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.418237    3.831525   14.256127    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.486340    0.057011   16.428367    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.791361    2.331491   16.459323    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.091842    3.129839   18.611330    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.785613    0.845876   18.587673    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.095924    1.638323   20.667688    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.113495    3.303966   24.302718    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.115296    4.607874   10.087641    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438780    5.359121   12.151143    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.735709    6.100281   14.297200    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.098573    4.588071   16.414917    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.400506    5.350469   18.551212    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.719658    6.106407   20.622197    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.836193    2.186651   22.898960    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.787806    4.041964    7.959687    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.226404    4.373000   25.757160    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.943888   -0.200879    4.815926    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.727594    5.724912    4.668600    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.894716    0.091139   26.114658    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.893742    5.198640   22.582943    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.837849    0.548440    8.192889    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.461587    4.459395    4.498428    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.584803   -0.873824   22.513309    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.869229    2.327882   22.507861    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.866866    3.895306    8.061634    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.016985    1.059886    8.097656    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.633795    5.930544   26.020308    ( 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 12:44:27 -4598.556430  -2.67
iter:   2 12:45:21 -4598.308846  -3.33  -2.68
iter:   3 12:46:21 -4598.335057c -4.10  -2.66
iter:   4 12:47:17 -4598.318359c -5.19  -3.01
iter:   5 12:48:14 -4598.291006c -4.92  -3.09
iter:   6 12:49:09 -4598.281064c -4.47  -3.11
iter:   7 12:50:03 -4598.281873c -5.34  -3.05
iter:   8 12:50:59 -4598.304004c -4.77  -3.20
iter:   9 12:51:55 -4598.285422c -5.38  -3.26
iter:  10 12:53:00 -4598.277338c -5.63  -3.61
iter:  11 12:53:54 -4598.280865c -5.57  -3.60
iter:  12 12:54:47 -4598.279090c -6.60  -4.02c
iter:  13 12:55:39 -4598.280660c -6.88  -4.09c
iter:  14 12:56:33 -4598.280238c -6.38  -4.12c
iter:  15 12:57:31 -4598.279985c -7.15  -4.17c
iter:  16 12:58:25 -4598.280952c -6.94  -4.23c
iter:  17 12:59:20 -4598.280360c -6.87  -4.27c
iter:  18 13:00:24 -4598.280622c -7.43c -4.39c

Converged after 18 iterations.

Dipole moment: (11.539364, 3.604696, 0.172520) |e|*Ang

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

Kinetic:       +501.138143
Potential:     -535.520547
External:        +0.000000
XC:            -4562.788493
Entropy (-ST):   -0.693899
Local:           -0.762776
--------------------------
Free energy:   -4598.627571
Extrapolated:  -4598.280622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49013    1.42108
  0   345      0.61408    0.83090
  0   346      0.66551    0.59647
  0   347      0.82697    0.15592

  1   344      0.31000    1.87397
  1   345      0.33445    1.84182
  1   346      0.37563    1.77049
  1   347      0.48522    1.44109


Fermi level: 0.57993

No gap

Forces in eV/Ang:
  0 Cu    0.02345   -0.02419   -0.00379
  1 Cu   -0.00981   -0.00724   -0.01124
  2 Cu   -0.01863    0.00410   -0.02374
  3 Cu   -0.00424   -0.01035    0.01622
  4 Cu   -0.02062   -0.01267    0.02992
  5 Cu    0.00798    0.00397   -0.00411
  6 Cu   -0.01299   -0.00309    0.00055
  7 Cu    0.00768    0.00372   -0.00563
  8 Cu   -0.02496    0.00354   -0.04588
  9 Cu    0.00379    0.01022   -0.01285
 10 Cu    0.01402   -0.00492    0.03035
 11 Cu    0.01807    0.00886    0.01863
 12 Cu   -0.00733    0.00372    0.01621
 13 Cu   -0.01256    0.04318    0.00858
 14 Cu   -0.02639    0.03806   -0.03028
 15 Cu   -0.01615    0.01406   -0.00797
 16 Cu    0.01674    0.00688    0.05263
 17 Cu   -0.01126   -0.01332   -0.03990
 18 Cu   -0.00772   -0.01176   -0.00972
 19 Cu   -0.00243   -0.03564   -0.04202
 20 Cu   -0.01226    0.03090   -0.00735
 21 Cu   -0.02121    0.04269   -0.02025
 22 Cu   -0.02685   -0.01178    0.02103
 23 Cu    0.00821   -0.00864    0.01946
 24 Cu    0.03955   -0.01296    0.03263
 25 Cu    0.01265   -0.10497   -0.03364
 26 Cu   -0.00306   -0.02024    0.02645
 27 Cu   -0.00287   -0.01304    0.03804
 28 Cu    0.00711    0.00114    0.03933
 29 Cu    0.02221    0.01773    0.01975
 30 Cu    0.03224   -0.00018   -0.00074
 31 Cu    0.02112   -0.00563   -0.01524
 32 Cu   -0.00593    0.00185   -0.01577
 33 Cu   -0.03071   -0.01511   -0.01043
 34 Cu   -0.02085    0.00444   -0.01466
 35 Cu    0.02473   -0.01178    0.02263
 36 Cu    0.01901   -0.01435    0.01588
 37 Cu   -0.00994    0.01066   -0.00817
 38 Cu   -0.00737    0.00053   -0.00207
 39 Cu    0.01389   -0.01061   -0.03587
 40 Cu   -0.01022   -0.00851   -0.05197
 41 Cu    0.00939    0.00839   -0.00284
 42 Cu    0.00663    0.02984    0.00730
 43 Cu   -0.00048   -0.00423   -0.04460
 44 Cu    0.02697    0.01619    0.03437
 45 Cu   -0.01531   -0.01004    0.01488
 46 Cu   -0.00033   -0.02688    0.01262
 47 Cu    0.03786    0.01099   -0.00124
 48 Cu   -0.00951   -0.02205   -0.02105
 49 Cu   -0.02262   -0.00223   -0.00712
 50 Cu   -0.02945    0.01912   -0.00566
 51 Cu   -0.00787   -0.00332   -0.00549
 52 Cu   -0.01160   -0.02022   -0.00876
 53 Cu    0.03519    0.00890   -0.02871
 54 Cl   -0.01441   -0.06400   -0.00192
 55 Cl    0.05828    0.01070   -0.01492
 56 Cl   -0.00489    0.01023    0.00634
 57 Cl    0.00278   -0.01198   -0.02714
 58 Cl   -0.01558    0.02289    0.06658
 59 Cl    0.07089   -0.04741   -0.02238
 60 Cl    0.03582   -0.00015   -0.01505
 61 Cl   -0.03351    0.08223    0.02588
 62 Cl   -0.04888    0.04925    0.06860
 63 Cl    0.01935   -0.06761   -0.00242
 64 Cl   -0.01469    0.02270   -0.01934
 65 Cl    0.00304    0.03464    0.02136
 66 Cl    0.02920    0.00961    0.04191
 67 Cl   -0.06816    0.03928   -0.03570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.861244    0.001686   10.093532    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194979    2.333975    9.861686    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269600    0.027180   10.088121    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.582146    2.342906    9.886680    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881724    3.099280   12.045973    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.552730    0.842342   12.130725    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.480282    3.065544   12.111872    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193076    0.838073   12.115405    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.497601    1.570284   14.301723    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.791826    3.832004   14.275767    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.873796    1.567319   14.264786    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.175422    3.821485   14.252994    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.860275    0.062385   16.428154    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.181924    2.333070   16.424893    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.251673    0.056450   16.439987    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.555384    2.334980   16.429992    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.850254    3.123410   18.567974    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.545410    0.853248   18.560428    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.484094    3.104310   18.614169    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.172488    0.835452   18.568184    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.461839    1.545038   20.730537    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.788460    3.826531   20.788644    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.802666    1.579640   20.617619    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.133019    3.884525   20.715076    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.450088    4.591174   10.090720    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.032837    4.365559    6.578488    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.172884    5.355966   12.158061    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809194    5.343679   12.143040    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.102460    6.115177   14.282360    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.494563    6.104349   14.276705    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.480543    4.598859   16.426419    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.864343    4.587992   16.395759    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.149393    5.346909   18.552576    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.809209    5.356558   18.573927    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.089754    6.054100   20.677062    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.440951    6.162355   20.594301    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.485683    0.036657   10.058123    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811295    2.313672   10.034328    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.125277    3.064873   12.124513    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.796545    0.816948   12.186045    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.107064    1.574805   14.317111    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.411378    3.833856   14.257646    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.486239    0.059592   16.427124    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.789192    2.340602   16.452350    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.099019    3.132774   18.620487    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.786853    0.845617   18.580080    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.100096    1.628653   20.670675    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.115136    3.321768   24.266386    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.119011    4.608926   10.079078    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.433345    5.355941   12.153220    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.739114    6.101832   14.295387    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.099807    4.592356   16.412670    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.399754    5.348768   18.542414    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.719038    6.100389   20.622913    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.841293    2.159977   22.904692    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.816900    4.058234    7.967670    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.228909    4.380847   25.722516    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.934729   -0.197967    4.839127    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.732272    5.741938    4.711781    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.893703    0.085356   26.088744    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.905560    5.198937   22.584104    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.841430    0.595209    8.206036    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.429323    4.512758    4.539702    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.572623   -0.893038   22.507382    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.865243    2.338596   22.504746    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.878433    3.886076    8.064567    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.019832    1.053116    8.101379    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.631686    5.919344   25.953537    ( 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 13:02:11 -4598.410205  -2.47
iter:   2 13:03:17 -4599.033127  -3.00  -2.55
iter:   3 13:04:15 -4598.573349  -3.24  -2.46
iter:   4 13:05:08 -4598.355490  -3.90  -2.60
iter:   5 13:05:56 -4598.342901c -5.04  -2.86
iter:   6 13:06:42 -4598.290015c -4.39  -2.95
iter:   7 13:07:35 -4598.300589c -5.46  -2.98
iter:   8 13:08:24 -4598.298217c -4.26  -3.11
iter:   9 13:09:13 -4598.316560c -4.77  -3.12
iter:  10 13:10:01 -4598.307206c -5.06  -3.37
iter:  11 13:10:54 -4598.313775c -5.61  -3.50
iter:  12 13:11:46 -4598.306702c -5.62  -3.53
iter:  13 13:12:38 -4598.299915c -5.96  -3.60
iter:  14 13:13:32 -4598.299803c -6.41  -3.91
iter:  15 13:14:25 -4598.301909c -6.41  -3.98
iter:  16 13:15:16 -4598.300341c -6.35  -3.99
iter:  17 13:16:12 -4598.301208c -6.76  -4.22c
iter:  18 13:17:07 -4598.299704c -6.79  -4.36c
iter:  19 13:17:58 -4598.300592c -7.63c -4.40c

Converged after 19 iterations.

Dipole moment: (15.668147, 4.694143, 0.155598) |e|*Ang

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

Kinetic:       +502.242826
Potential:     -536.393693
External:        +0.000000
XC:            -4563.056042
Entropy (-ST):   -0.692892
Local:           -0.747237
--------------------------
Free energy:   -4598.647038
Extrapolated:  -4598.300592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.48901    1.42373
  0   345      0.61197    0.83883
  0   346      0.66530    0.59530
  0   347      0.82531    0.15764

  1   344      0.31238    1.87055
  1   345      0.33359    1.84238
  1   346      0.38019    1.76005
  1   347      0.48086    1.45658


Fermi level: 0.57945

No gap

Forces in eV/Ang:
  0 Cu   -0.00061    0.00025   -0.00140
  1 Cu    0.01254    0.01897    0.01481
  2 Cu   -0.01582    0.01510   -0.04235
  3 Cu   -0.03604    0.00418    0.01226
  4 Cu   -0.00526   -0.00924    0.02102
  5 Cu    0.01903    0.00320   -0.01508
  6 Cu   -0.01102   -0.02981    0.01807
  7 Cu    0.00892    0.00655    0.02563
  8 Cu   -0.02685    0.01919   -0.01967
  9 Cu    0.01723    0.00875   -0.01451
 10 Cu   -0.00797    0.02119   -0.00006
 11 Cu    0.02591    0.03150    0.04276
 12 Cu   -0.00149    0.00959   -0.00520
 13 Cu   -0.02010   -0.00653    0.01504
 14 Cu   -0.01352    0.03725   -0.03909
 15 Cu   -0.00250    0.01286    0.01802
 16 Cu    0.01090    0.00573    0.01236
 17 Cu   -0.01548   -0.02066   -0.03044
 18 Cu    0.00681   -0.00616    0.01274
 19 Cu   -0.01000   -0.08055   -0.02135
 20 Cu   -0.00118    0.08426    0.01936
 21 Cu   -0.00600    0.03448    0.01085
 22 Cu    0.00634    0.00104    0.02895
 23 Cu   -0.01679   -0.02407    0.00562
 24 Cu    0.04833   -0.00749    0.03984
 25 Cu    0.03727   -0.05514    0.02097
 26 Cu   -0.00400   -0.00894    0.00322
 27 Cu   -0.02471   -0.00599    0.00422
 28 Cu   -0.00069   -0.02034    0.02609
 29 Cu    0.02463    0.01622    0.02860
 30 Cu    0.00905   -0.01195    0.01263
 31 Cu   -0.00322    0.00603    0.00979
 32 Cu    0.01827   -0.01847   -0.00120
 33 Cu   -0.02381   -0.01440   -0.04304
 34 Cu   -0.05307   -0.00160   -0.02665
 35 Cu    0.03495    0.01545    0.01273
 36 Cu    0.00093   -0.04039   -0.00129
 37 Cu    0.00258    0.01202    0.00011
 38 Cu    0.00892    0.00238    0.00706
 39 Cu    0.01961   -0.00616   -0.01418
 40 Cu    0.00544    0.00072   -0.07114
 41 Cu    0.02422   -0.00809   -0.01590
 42 Cu    0.00811    0.04701   -0.00274
 43 Cu    0.01058   -0.02388   -0.01357
 44 Cu   -0.00574    0.00116    0.00213
 45 Cu   -0.01360    0.00798    0.03954
 46 Cu   -0.04295   -0.00731    0.01518
 47 Cu    0.03283   -0.01179    0.00748
 48 Cu   -0.00631   -0.03643    0.02854
 49 Cu   -0.00669    0.00550   -0.01180
 50 Cu   -0.05166    0.00775    0.00661
 51 Cu   -0.01367   -0.00829    0.01320
 52 Cu   -0.00743    0.01417    0.00846
 53 Cu    0.03404    0.00381   -0.04668
 54 Cl   -0.04727   -0.06687   -0.04663
 55 Cl    0.02401   -0.03525   -0.06590
 56 Cl    0.01478    0.03239    0.03292
 57 Cl    0.00030   -0.01426   -0.02275
 58 Cl   -0.02490    0.03518    0.08081
 59 Cl    0.11154   -0.07027   -0.04022
 60 Cl    0.03478   -0.02818   -0.03512
 61 Cl   -0.02987    0.03254    0.01117
 62 Cl   -0.02489    0.01060    0.00213
 63 Cl    0.05407   -0.06097    0.00087
 64 Cl   -0.00247   -0.00888   -0.03483
 65 Cl    0.00856    0.01676    0.02362
 66 Cl    0.04046    0.01595    0.03172
 67 Cl   -0.10999    0.06614   -0.01730

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.863600   -0.004646   10.098416    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194094    2.329687    9.856660    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268061    0.024428   10.089775    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.580177    2.337367    9.890429    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878303    3.095039   12.050081    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.553994    0.840549   12.133322    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.477134    3.061457   12.112120    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192817    0.837282   12.116589    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.493796    1.570146   14.296338    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.791843    3.831927   14.275014    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.874477    1.566436   14.270551    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.177213    3.822075   14.255417    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.860126    0.065776   16.432439    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.180633    2.340207   16.426051    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.248945    0.062617   16.436660    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.553777    2.339210   16.430880    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.851972    3.125354   18.576324    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.543772    0.853235   18.557299    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.484584    3.104342   18.609647    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.171584    0.832239   18.564110    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.459973    1.548917   20.728409    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.784546    3.831137   20.781307    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.799074    1.576036   20.620976    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.134506    3.884988   20.714975    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.453944    4.587933   10.096897    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.046347    4.328393    6.573045    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.171406    5.351674   12.163673    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808556    5.339980   12.150383    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.103307    6.114859   14.289792    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.497078    6.106411   14.281662    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.485289    4.602428   16.426521    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.867038    4.589158   16.395364    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.148372    5.348346   18.550342    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.805466    5.356669   18.573159    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.088006    6.056894   20.679562    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.442026    6.161126   20.594317    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.489256    0.032309   10.062723    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810740    2.315662   10.033846    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122498    3.063030   12.124253    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.797563    0.814090   12.183396    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.105698    1.574067   14.310339    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.412025    3.833648   14.257152    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.487245    0.065227   16.428712    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.789596    2.341648   16.447341    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.102157    3.134720   18.626345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.785773    0.847133   18.582175    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.097408    1.626349   20.673634    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.109856    3.320059   24.249567    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.116758    4.605597   10.081484    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.429372    5.354468   12.154507    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.735435    6.103593   14.296008    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.099986    4.593680   16.414371    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.397446    5.348250   18.543400    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.722376    6.101312   20.620876    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.833051    2.136516   22.904971    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.828402    4.047862    7.969271    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.230788    4.387843   25.697843    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.922448   -0.189446    4.877847    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.728886    5.757090    4.749064    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.897854    0.078703   26.049831    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.917014    5.192672   22.580506    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.838414    0.629111    8.214485    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.418512    4.541099    4.542322    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.584229   -0.904317   22.505155    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.869866    2.338806   22.498405    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.894662    3.895049    8.066191    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.018946    1.047152    8.107070    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.628835    5.916401   25.901885    ( 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 13:19:25 -4598.324982  -2.85
iter:   2 13:20:17 -4598.346444  -4.08  -2.99
iter:   3 13:21:13 -4598.331056c -4.64  -3.00
iter:   4 13:22:02 -4598.313042c -4.76  -3.08
iter:   5 13:22:53 -4598.338254c -4.56  -3.20
iter:   6 13:23:43 -4598.321068c -5.21  -3.32
iter:   7 13:24:32 -4598.323998c -5.33  -3.41
iter:   8 13:25:21 -4598.312911c -5.39  -3.43
iter:   9 13:26:12 -4598.312827c -5.74  -3.59
iter:  10 13:27:02 -4598.311080c -6.45  -3.70
iter:  11 13:27:54 -4598.316479c -5.75  -3.82
iter:  12 13:28:44 -4598.313699c -6.66  -4.16c
iter:  13 13:29:40 -4598.315372c -6.96  -4.16c
iter:  14 13:30:37 -4598.314951c -7.15  -4.38c
iter:  15 13:31:29 -4598.315261c -7.87c -4.39c

Converged after 15 iterations.

Dipole moment: (17.574518, 5.422551, 0.172928) |e|*Ang

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

Kinetic:       +503.063165
Potential:     -537.019595
External:        +0.000000
XC:            -4563.271580
Entropy (-ST):   -0.688916
Local:           -0.742793
--------------------------
Free energy:   -4598.659719
Extrapolated:  -4598.315261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49188    1.42251
  0   345      0.61380    0.84246
  0   346      0.66889    0.59105
  0   347      0.82777    0.15779

  1   344      0.31437    1.87126
  1   345      0.33349    1.84622
  1   346      0.38253    1.76053
  1   347      0.48364    1.45574


Fermi level: 0.58202

No gap

Forces in eV/Ang:
  0 Cu   -0.01181    0.01301    0.00466
  1 Cu    0.01380    0.02757    0.03835
  2 Cu   -0.00131    0.00463   -0.03906
  3 Cu   -0.03014    0.02065    0.00445
  4 Cu    0.00656   -0.00081    0.01145
  5 Cu    0.01347   -0.00569   -0.01817
  6 Cu   -0.00368   -0.02503    0.02300
  7 Cu    0.00193   -0.00356    0.03196
  8 Cu   -0.01040    0.02214    0.00594
  9 Cu    0.02204    0.00362   -0.00576
 10 Cu   -0.01452    0.02843   -0.01570
 11 Cu    0.01777    0.03550    0.03891
 12 Cu   -0.00133    0.00926   -0.02126
 13 Cu   -0.01190   -0.03167    0.01368
 14 Cu    0.00077    0.01747   -0.02841
 15 Cu    0.00196    0.00680    0.01614
 16 Cu   -0.00037   -0.00746   -0.02017
 17 Cu   -0.01454   -0.01107   -0.00087
 18 Cu    0.00552   -0.00775    0.02008
 19 Cu   -0.01192   -0.05695    0.01306
 20 Cu    0.00517    0.07089    0.00798
 21 Cu    0.01118    0.00974    0.00714
 22 Cu    0.00887    0.00091   -0.00387
 23 Cu   -0.02018   -0.01370   -0.00871
 24 Cu    0.02205    0.00162    0.02473
 25 Cu    0.02067   -0.01690   -0.02205
 26 Cu   -0.00205    0.00695   -0.01481
 27 Cu   -0.02638    0.00559   -0.00984
 28 Cu   -0.00790   -0.02110    0.00181
 29 Cu    0.00743    0.01129    0.01467
 30 Cu   -0.01168   -0.01331    0.00927
 31 Cu   -0.02054    0.01858    0.01789
 32 Cu    0.02517   -0.01743   -0.00120
 33 Cu   -0.00490   -0.01422   -0.03861
 34 Cu   -0.02792   -0.00607   -0.01952
 35 Cu    0.02529    0.02512    0.00211
 36 Cu   -0.01343   -0.04130   -0.01262
 37 Cu    0.00235    0.00769    0.00816
 38 Cu    0.01328    0.00008    0.01205
 39 Cu    0.01444   -0.00437   -0.00026
 40 Cu    0.01102    0.00943   -0.04547
 41 Cu    0.01961   -0.01082   -0.01020
 42 Cu    0.00197    0.03096   -0.00964
 43 Cu    0.01072   -0.01735    0.00081
 44 Cu   -0.02173   -0.01077   -0.01807
 45 Cu   -0.01058    0.01297    0.02309
 46 Cu   -0.03987    0.00137   -0.00710
 47 Cu    0.03559   -0.01063    0.02152
 48 Cu    0.01664   -0.03918    0.01584
 49 Cu    0.00580    0.00549   -0.00219
 50 Cu   -0.03610    0.00073    0.00468
 51 Cu   -0.00650   -0.00734    0.01132
 52 Cu    0.00131    0.02461    0.00515
 53 Cu    0.01602    0.00369   -0.05191
 54 Cl   -0.03155   -0.04140   -0.00855
 55 Cl    0.00667   -0.02127   -0.07113
 56 Cl    0.01014    0.00807    0.02360
 57 Cl    0.05216   -0.03555   -0.02569
 58 Cl   -0.06184    0.04950    0.06655
 59 Cl    0.02181   -0.02345   -0.03997
 60 Cl    0.02302   -0.02146   -0.02606
 61 Cl   -0.01905    0.00605   -0.00851
 62 Cl   -0.02188    0.00139    0.04262
 63 Cl    0.01745   -0.04714   -0.01962
 64 Cl   -0.00113   -0.01294    0.01327
 65 Cl    0.00863    0.01291    0.05133
 66 Cl    0.03746    0.02839    0.02332
 67 Cl   -0.03107    0.03347    0.01165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.865910   -0.007339   10.100546    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.196194    2.332301    9.864227    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.267328    0.024192   10.078384    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.575435    2.336203    9.899689    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.876443    3.092962   12.058321    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.556774    0.837667   12.129894    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.475749    3.057154   12.116040    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.194756    0.835585   12.119843    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.491169    1.573007   14.290395    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.795427    3.833801   14.273673    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.874496    1.569270   14.271564    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.181698    3.828557   14.262325    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.859086    0.068203   16.432876    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.179002    2.340533   16.427092    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.246210    0.069573   16.429845    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.553657    2.341704   16.432040    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.853523    3.121953   18.580807    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.538890    0.848990   18.557315    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.484246    3.101447   18.606569    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.167130    0.820599   18.563403    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.456307    1.562056   20.726651    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.786197    3.836692   20.773589    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.795192    1.571236   20.623462    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.133609    3.884848   20.713491    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.463286    4.585807   10.099550    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.048477    4.309431    6.581526    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.169953    5.350061   12.163119    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806113    5.339877   12.154391    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.103575    6.113023   14.296029    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.499671    6.110528   14.285752    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.487352    4.603041   16.427135    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.866714    4.591739   16.397107    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.150160    5.346834   18.547670    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.801240    5.352377   18.568588    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.086811    6.058299   20.680416    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.446585    6.162433   20.596010    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.490931    0.023707   10.060769    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.808637    2.316656   10.031844    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121490    3.062892   12.126523    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.801529    0.811193   12.175728    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.106686    1.574964   14.296781    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.415360    3.833480   14.256476    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.488678    0.072290   16.428765    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.791681    2.339399   16.440532    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.102386    3.130807   18.625340    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.780847    0.849025   18.586819    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.090369    1.624501   20.675589    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.117840    3.316984   24.237808    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.116944    4.599093   10.087558    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.426585    5.354914   12.154151    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.728905    6.106142   14.295219    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.099401    4.593206   16.416788    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.396209    5.347372   18.544741    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.727332    6.105120   20.614145    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.822676    2.130730   22.901249    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.839832    4.042343    7.962166    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.228400    4.390423   25.691636    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.920041   -0.186171    4.883556    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.722757    5.767053    4.787608    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.899420    0.076959   26.019963    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.921791    5.184726   22.578305    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.825572    0.643146    8.209580    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.413279    4.549188    4.562851    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.598227   -0.919040   22.500423    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.867093    2.339285   22.499214    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.900563    3.898641    8.072767    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.024423    1.058411    8.117088    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.630526    5.917271   25.878688    ( 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 13:32:54 -4598.519740  -2.94
iter:   2 13:33:48 -4599.699432  -2.76  -2.47
iter:   3 13:34:40 -4598.858522  -3.02  -2.33
iter:   4 13:35:37 -4598.476179  -3.75  -2.51
iter:   5 13:36:30 -4598.432318  -4.54  -2.92
iter:   6 13:37:22 -4598.337931c -4.36  -3.03
iter:   7 13:38:20 -4598.327387c -5.00  -3.24
iter:   8 13:39:12 -4598.342610c -5.32  -3.36
iter:   9 13:40:09 -4598.321601c -4.94  -3.40
iter:  10 13:41:00 -4598.328945c -5.95  -3.61
iter:  11 13:41:52 -4598.327295c -5.78  -3.74
iter:  12 13:42:45 -4598.326161c -5.97  -3.66
iter:  13 13:43:37 -4598.326931c -6.74  -4.03c
iter:  14 13:44:23 -4598.325052c -6.14  -3.93
iter:  15 13:45:14 -4598.326021c -7.00  -4.21c
iter:  16 13:46:06 -4598.325542c -7.68c -4.32c

Converged after 16 iterations.

Dipole moment: (18.526403, 5.505245, 0.163636) |e|*Ang

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

Kinetic:       +503.662681
Potential:     -537.451552
External:        +0.000000
XC:            -4563.449936
Entropy (-ST):   -0.690395
Local:           -0.741539
--------------------------
Free energy:   -4598.670740
Extrapolated:  -4598.325542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49430    1.42246
  0   345      0.61524    0.84718
  0   346      0.67110    0.59187
  0   347      0.83041    0.15745

  1   344      0.31791    1.86988
  1   345      0.33633    1.84560
  1   346      0.38771    1.75462
  1   347      0.48621    1.45512


Fermi level: 0.58443

No gap

Forces in eV/Ang:
  0 Cu   -0.01337    0.01345    0.00269
  1 Cu    0.00122    0.02977    0.04135
  2 Cu    0.01127   -0.01813   -0.02570
  3 Cu    0.00111    0.01733   -0.00883
  4 Cu    0.02358    0.00934   -0.00809
  5 Cu   -0.00060   -0.01291   -0.01891
  6 Cu   -0.00523    0.00037    0.00827
  7 Cu   -0.00373   -0.01408    0.01395
  8 Cu    0.00554    0.01352    0.02585
  9 Cu    0.01094   -0.00091    0.00658
 10 Cu   -0.00844    0.02062   -0.01463
 11 Cu    0.00408    0.02889    0.01662
 12 Cu   -0.00442    0.00844   -0.02005
 13 Cu   -0.00490   -0.02551    0.01693
 14 Cu    0.00930   -0.00831   -0.00180
 15 Cu   -0.00009    0.00098    0.00762
 16 Cu   -0.01323   -0.00539   -0.03766
 17 Cu   -0.00966    0.00928   -0.00119
 18 Cu   -0.00661   -0.00943    0.00846
 19 Cu   -0.00539   -0.00663    0.02679
 20 Cu   -0.00014    0.01483    0.01137
 21 Cu    0.01226   -0.00804    0.01476
 22 Cu    0.01865    0.02443   -0.00975
 23 Cu   -0.02604   -0.00222   -0.00255
 24 Cu   -0.02944    0.00325   -0.01531
 25 Cu    0.04842   -0.00762    0.02055
 26 Cu    0.00184    0.01154   -0.02357
 27 Cu   -0.02176    0.00998   -0.01116
 28 Cu   -0.00902   -0.00719   -0.01750
 29 Cu   -0.01739    0.00095   -0.01372
 30 Cu   -0.02491   -0.01249    0.00079
 31 Cu   -0.02254    0.02082    0.01977
 32 Cu    0.00853   -0.00815   -0.00489
 33 Cu    0.01389   -0.00718   -0.01824
 34 Cu    0.01889    0.00307    0.00215
 35 Cu    0.00155    0.01123   -0.00221
 36 Cu   -0.02069   -0.02418   -0.01215
 37 Cu    0.00132   -0.00519    0.00457
 38 Cu    0.01005   -0.00740    0.00405
 39 Cu   -0.00025   -0.01046    0.00827
 40 Cu    0.00663    0.00479    0.00520
 41 Cu    0.01246   -0.00150    0.00663
 42 Cu   -0.00698    0.00179   -0.00323
 43 Cu    0.00331   -0.00027    0.01318
 44 Cu   -0.01399   -0.00433   -0.02086
 45 Cu    0.00086    0.00185   -0.02141
 46 Cu   -0.01447    0.00756   -0.02102
 47 Cu    0.00142   -0.02664    0.00586
 48 Cu    0.01557   -0.01224    0.00393
 49 Cu    0.01963    0.00382    0.01056
 50 Cu   -0.00212   -0.00131   -0.00497
 51 Cu    0.00854   -0.00258    0.00307
 52 Cu    0.01100    0.01117   -0.00191
 53 Cu   -0.01546    0.00077   -0.02846
 54 Cl    0.01071   -0.00415    0.05414
 55 Cl    0.02681    0.00774    0.03225
 56 Cl    0.00684   -0.00320    0.01163
 57 Cl   -0.06910    0.02362    0.00646
 58 Cl    0.03417    0.01102    0.07878
 59 Cl   -0.01147   -0.00348   -0.07189
 60 Cl    0.02164   -0.01458   -0.02052
 61 Cl    0.00574   -0.01490   -0.00537
 62 Cl   -0.01545   -0.00295   -0.02983
 63 Cl   -0.01085   -0.01896   -0.06536
 64 Cl   -0.00537   -0.02272    0.00997
 65 Cl    0.00082   -0.00195    0.07268
 66 Cl    0.01796    0.01551    0.03220
 67 Cl    0.00255    0.01750   -0.01321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.867550   -0.013956   10.113852    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.198040    2.334109    9.877254    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.267018    0.018665   10.067075    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.567971    2.333896    9.914871    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.875261    3.088151   12.069783    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.561150    0.829410   12.129018    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.470890    3.046499   12.124146    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.196915    0.828890   12.129218    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.485809    1.577925   14.286179    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.801003    3.835448   14.274734    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.872646    1.576117   14.274106    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.188259    3.841499   14.277575    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.857641    0.076393   16.433008    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.175945    2.340583   16.431866    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.242881    0.084215   16.422640    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.554213    2.348608   16.437327    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.854924    3.118803   18.586081    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.530392    0.846872   18.560172    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.482991    3.099471   18.598638    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.160049    0.803562   18.567637    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.450518    1.590674   20.724337    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.789802    3.848229   20.751971    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.789587    1.568617   20.629944    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.128179    3.887000   20.706739    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.473423    4.579278   10.106522    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.088147    4.234686    6.562198    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.167390    5.345174   12.164088    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.796681    5.336365   12.163040    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.102315    6.107376   14.306853    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.501214    6.116252   14.295427    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.487047    4.604853   16.429428    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.863024    4.600170   16.405006    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.153251    5.348155   18.544348    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.795430    5.349594   18.558650    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.083212    6.063715   20.683959    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.452489    6.169263   20.601767    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.492401    0.001855   10.056467    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.803839    2.315686   10.029137    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118578    3.059147   12.132208    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.806750    0.802328   12.168869    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.107880    1.575865   14.277902    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.421273    3.831775   14.256776    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.491885    0.087052   16.431925    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.796722    2.337176   16.432064    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.103087    3.127520   18.622379    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.772559    0.856610   18.597488    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.077367    1.626510   20.679526    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.111606    3.297043   24.205037    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.118756    4.583584   10.099130    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.423300    5.355045   12.156712    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.716315    6.108640   14.298039    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.099297    4.594031   16.422869    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.394479    5.351551   18.550511    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.733447    6.113537   20.601704    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.795359    2.084410   22.912153    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.858890    4.005806    7.957229    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.230137    4.397823   25.640259    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.889738   -0.165427    4.969026    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.702764    5.813317    4.889794    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.899488    0.064195   25.896187    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.949575    5.159617   22.566342    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.814443    0.709714    8.214200    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.393860    4.599535    4.574129    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.625404   -0.947835   22.483513    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.883176    2.332115   22.495601    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.945550    3.920945    8.100036    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.023805    1.062195    8.142235    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.634147    5.916408   25.769611    ( 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 13:47:32 -4598.625863  -2.10
iter:   2 13:48:23 -4599.911059  -2.67  -2.40
iter:   3 13:49:16 -4598.908375  -3.00  -2.22
iter:   4 13:50:08 -4598.498364  -3.79  -2.49
iter:   5 13:51:02 -4598.361118  -4.00  -2.79
iter:   6 13:51:59 -4598.357691c -4.56  -2.87
iter:   7 13:52:58 -4598.327096c -4.26  -2.91
iter:   8 13:54:00 -4598.336395c -5.07  -2.94
iter:   9 13:54:51 -4598.372142c -4.22  -2.86
iter:  10 13:55:46 -4598.308609c -4.50  -2.67
iter:  11 13:56:39 -4598.323459c -4.74  -3.07
iter:  12 13:57:31 -4598.324484c -5.20  -3.38
iter:  13 13:58:29 -4598.339653c -5.07  -3.42
iter:  14 13:59:20 -4598.336462c -6.28  -3.35
iter:  15 14:00:18 -4598.320878c -5.58  -3.47
iter:  16 14:01:12 -4598.317240c -5.88  -3.81
iter:  17 14:02:04 -4598.320765c -6.88  -3.81
iter:  18 14:02:57 -4598.325512c -6.24  -3.90
iter:  19 14:03:51 -4598.322306c -6.65  -3.99
iter:  20 14:04:40 -4598.322633c -6.86  -4.03c
iter:  21 14:05:34 -4598.320982c -7.21  -4.33c
iter:  22 14:06:15 -4598.320983c -7.12  -4.33c
iter:  23 14:07:12 -4598.322458c -7.23  -4.44c
iter:  24 14:08:07 -4598.320918c -7.36  -4.52c
iter:  25 14:08:55 -4598.321369c -8.36c -4.56c

Converged after 25 iterations.

Dipole moment: (21.785119, 6.784015, 0.171127) |e|*Ang

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

Kinetic:       +505.715225
Potential:     -538.991119
External:        +0.000000
XC:            -4563.963187
Entropy (-ST):   -0.683357
Local:           -0.740609
--------------------------
Free energy:   -4598.663048
Extrapolated:  -4598.321369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.50187    1.40867
  0   345      0.61806    0.85409
  0   346      0.67463    0.59483
  0   347      0.83409    0.15826

  1   344      0.31883    1.87387
  1   345      0.33908    1.84771
  1   346      0.39014    1.75850
  1   347      0.49364    1.44234


Fermi level: 0.58867

No gap

Forces in eV/Ang:
  0 Cu   -0.00594   -0.01620   -0.00540
  1 Cu   -0.01556    0.00132    0.05568
  2 Cu    0.01124   -0.02976   -0.01291
  3 Cu    0.04184   -0.00136   -0.01495
  4 Cu    0.02547    0.01486   -0.00792
  5 Cu   -0.02879    0.01216   -0.00586
  6 Cu    0.02287    0.03642   -0.00603
  7 Cu   -0.00476   -0.02216   -0.00467
  8 Cu    0.02935   -0.00290    0.05123
  9 Cu   -0.00788   -0.00452    0.02331
 10 Cu    0.01123   -0.00258   -0.01103
 11 Cu   -0.01954   -0.00441   -0.02160
 12 Cu   -0.00757   -0.01455   -0.00710
 13 Cu    0.00512   -0.00609    0.00944
 14 Cu    0.02497   -0.05758    0.03298
 15 Cu   -0.00300   -0.01665   -0.02657
 16 Cu   -0.02483   -0.00051   -0.05645
 17 Cu    0.00535    0.02045    0.00567
 18 Cu   -0.01598   -0.00605   -0.00007
 19 Cu   -0.00194    0.07453    0.02910
 20 Cu    0.01076   -0.07575   -0.00033
 21 Cu    0.00413   -0.04162   -0.00185
 22 Cu    0.00898    0.04736   -0.02776
 23 Cu   -0.01874    0.02770    0.00759
 24 Cu   -0.06852    0.01970   -0.04861
 25 Cu    0.00726    0.06202   -0.06872
 26 Cu   -0.00225    0.01642   -0.02927
 27 Cu    0.02361   -0.00860   -0.00758
 28 Cu   -0.01509    0.02787   -0.03865
 29 Cu   -0.03699   -0.00891   -0.04621
 30 Cu   -0.02031   -0.00197   -0.01292
 31 Cu   -0.01249    0.01273    0.00588
 32 Cu   -0.00331    0.00423   -0.00489
 33 Cu    0.02959    0.00475    0.02529
 34 Cu    0.06570    0.01527    0.01474
 35 Cu   -0.02943   -0.01236   -0.02491
 36 Cu   -0.01274    0.01178   -0.01268
 37 Cu    0.01150   -0.00043    0.06100
 38 Cu    0.00214   -0.01185   -0.01147
 39 Cu   -0.03025    0.00551    0.00181
 40 Cu   -0.00225    0.00157    0.08234
 41 Cu   -0.00756    0.01563    0.02885
 42 Cu   -0.03959   -0.05047    0.00366
 43 Cu   -0.01907    0.03739    0.02732
 44 Cu   -0.01843    0.00951   -0.01820
 45 Cu    0.01722   -0.00689   -0.10005
 46 Cu    0.03212    0.02061   -0.00919
 47 Cu    0.00978   -0.01257    0.04259
 48 Cu   -0.02187    0.05580    0.03985
 49 Cu    0.01545   -0.01939    0.02532
 50 Cu    0.05104    0.00883   -0.01278
 51 Cu    0.01382    0.02118   -0.01375
 52 Cu    0.00951   -0.02580   -0.02630
 53 Cu   -0.02127    0.00299   -0.01968
 54 Cl    0.06227   -0.00789    0.05439
 55 Cl    0.05044    0.03922    0.02714
 56 Cl   -0.00481   -0.02075   -0.01655
 57 Cl   -0.07994    0.01967   -0.01228
 58 Cl    0.00905   -0.00559   -0.01456
 59 Cl   -0.05976    0.02961   -0.00299
 60 Cl    0.01076    0.01417   -0.02445
 61 Cl    0.03635   -0.09360   -0.00820
 62 Cl    0.00560   -0.02258    0.07106
 63 Cl   -0.06318   -0.05737   -0.00710
 64 Cl   -0.02191   -0.02820    0.03437
 65 Cl   -0.00151    0.00618   -0.00357
 66 Cl    0.00881    0.01055   -0.03629
 67 Cl    0.07185   -0.01068    0.06715

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.866504   -0.009734   10.105363    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.196863    2.332955    9.868943    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.267216    0.022191   10.074290    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.572733    2.335368    9.905185    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.876015    3.091220   12.062471    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.558358    0.834678   12.129577    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.473990    3.053297   12.118975    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.195538    0.833161   12.123237    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.489228    1.574787   14.288869    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.797446    3.834397   14.274057    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.873826    1.571748   14.272484    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.184073    3.833242   14.267846    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.858563    0.071168   16.432923    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.177895    2.340551   16.428820    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.245005    0.074873   16.427237    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.553858    2.344203   16.433954    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.854030    3.120813   18.582716    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.535814    0.848223   18.558349    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.483792    3.100731   18.603698    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.164567    0.814432   18.564936    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.454211    1.572416   20.725813    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.787502    3.840869   20.765763    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.793163    1.570288   20.625808    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.131643    3.885627   20.711046    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.466955    4.583443   10.102074    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.062838    4.282372    6.574529    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.169025    5.348292   12.163470    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.802698    5.338605   12.157522    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.103119    6.110978   14.299947    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.500230    6.112600   14.289254    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.487242    4.603697   16.427965    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.865378    4.594791   16.399966    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.151279    5.347312   18.546468    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.799137    5.351370   18.564990    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.085508    6.060259   20.681699    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.448722    6.164906   20.598094    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.491463    0.015797   10.059211    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.806900    2.316305   10.030864    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.120436    3.061537   12.128581    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.803419    0.807983   12.173245    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.107118    1.575291   14.289946    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.417501    3.832863   14.256585    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.489839    0.077634   16.429909    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.793506    2.338594   16.437466    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.102640    3.129617   18.624268    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.777847    0.851771   18.590681    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.085662    1.625228   20.677014    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.115583    3.309765   24.225944    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.117600    4.593478   10.091747    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425396    5.354962   12.155079    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.724347    6.107046   14.296240    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.099363    4.593505   16.418989    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.395583    5.348885   18.546830    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.729546    6.108167   20.609641    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.812787    2.113962   22.905196    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.846731    4.029116    7.960378    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.229029    4.393102   25.673037    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.909071   -0.178662    4.914498    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.715519    5.783801    4.824601    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.899445    0.072338   25.975155    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.931849    5.175637   22.573974    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.821543    0.667244    8.211253    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.406249    4.567414    4.566934    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.608065   -0.929464   22.494301    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.872915    2.336689   22.497906    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.916849    3.906715    8.082639    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.024199    1.059781    8.126192    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.631837    5.916959   25.839201    ( 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 14:10:09 -4598.422143  -2.50
iter:   2 14:10:57 -4598.338659  -3.70  -2.86
iter:   3 14:11:37 -4598.376650c -4.33  -2.84
iter:   4 14:12:21 -4598.370968c -4.87  -2.96
iter:   5 14:13:13 -4598.349135c -4.12  -3.04
iter:   6 14:14:06 -4598.317542c -4.78  -2.90
iter:   7 14:14:59 -4598.323507c -5.19  -3.25
iter:   8 14:15:52 -4598.359267c -4.75  -3.24
iter:   9 14:16:49 -4598.330085c -5.30  -3.19
iter:  10 14:17:47 -4598.329065c -5.87  -3.59
iter:  11 14:18:45 -4598.329911c -6.50  -3.62
iter:  12 14:19:46 -4598.332329c -5.65  -3.68
iter:  13 14:20:45 -4598.333428c -6.09  -3.69
iter:  14 14:21:42 -4598.329024c -6.78  -3.96
iter:  15 14:22:39 -4598.331475c -6.95  -3.97
iter:  16 14:23:32 -4598.329333c -6.73  -4.21c
iter:  17 14:24:37 -4598.328671c -6.85  -4.18c
iter:  18 14:25:39 -4598.329290c -7.58c -4.32c

Converged after 18 iterations.

Dipole moment: (19.780546, 5.993066, 0.164024) |e|*Ang

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

Kinetic:       +504.447066
Potential:     -538.046206
External:        +0.000000
XC:            -4563.636306
Entropy (-ST):   -0.689531
Local:           -0.749078
--------------------------
Free energy:   -4598.674056
Extrapolated:  -4598.329290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49613    1.41898
  0   345      0.61535    0.85147
  0   346      0.67137    0.59492
  0   347      0.83070    0.15847

  1   344      0.31873    1.87010
  1   345      0.33772    1.84503
  1   346      0.38851    1.75505
  1   347      0.48814    1.45138


Fermi level: 0.58543

No gap

Forces in eV/Ang:
  0 Cu   -0.01127    0.00005   -0.00229
  1 Cu   -0.00450    0.01475    0.04761
  2 Cu    0.01207   -0.02091   -0.02309
  3 Cu    0.01421    0.00957   -0.00981
  4 Cu    0.02095    0.00815   -0.00456
  5 Cu   -0.01101    0.00109   -0.01421
  6 Cu    0.00830    0.01141    0.00220
  7 Cu   -0.00398   -0.01677    0.00814
  8 Cu    0.01533    0.00761    0.03582
  9 Cu    0.00501   -0.00146    0.01300
 10 Cu   -0.00165    0.01234   -0.01340
 11 Cu   -0.00434    0.01473    0.00460
 12 Cu   -0.00512   -0.00168   -0.01264
 13 Cu   -0.00103   -0.01920    0.01510
 14 Cu    0.01561   -0.02564    0.01162
 15 Cu   -0.00137   -0.00680   -0.00519
 16 Cu   -0.01615   -0.00314   -0.04487
 17 Cu   -0.00298    0.01066    0.00145
 18 Cu   -0.00852   -0.00723    0.00634
 19 Cu   -0.00493    0.02136    0.02672
 20 Cu    0.00624   -0.01561    0.00638
 21 Cu    0.00741   -0.02161    0.00744
 22 Cu    0.01357    0.03064   -0.01484
 23 Cu   -0.02107    0.00850    0.00121
 24 Cu   -0.03643    0.00991   -0.02645
 25 Cu    0.03304    0.00547   -0.00271
 26 Cu   -0.00044    0.01462   -0.02642
 27 Cu   -0.00136    0.00083   -0.01099
 28 Cu   -0.01240    0.00519   -0.02402
 29 Cu   -0.02216   -0.00251   -0.02221
 30 Cu   -0.02104   -0.00772   -0.00274
 31 Cu   -0.01838    0.01684    0.01409
 32 Cu    0.00686   -0.00432   -0.00352
 33 Cu    0.01933   -0.00221   -0.00097
 34 Cu    0.03092    0.00688    0.00405
 35 Cu   -0.00789    0.00332   -0.01249
 36 Cu   -0.01818   -0.01326   -0.01392
 37 Cu    0.00690   -0.00248    0.02608
 38 Cu    0.00771   -0.01007   -0.00365
 39 Cu   -0.01196   -0.00128    0.00467
 40 Cu    0.00401    0.00628    0.03236
 41 Cu    0.00343    0.00457    0.01371
 42 Cu   -0.02091   -0.01626    0.00044
 43 Cu   -0.00537    0.01362    0.01961
 44 Cu   -0.01925    0.00163   -0.02064
 45 Cu    0.00622   -0.00026   -0.05018
 46 Cu    0.00106    0.01141   -0.01824
 47 Cu    0.00936   -0.02137    0.02068
 48 Cu    0.00066    0.01193    0.01943
 49 Cu    0.01522   -0.00637    0.01458
 50 Cu    0.01610    0.00347   -0.00620
 51 Cu    0.00801    0.00802   -0.00204
 52 Cu    0.00774   -0.00181   -0.01089
 53 Cu   -0.01485    0.00353   -0.02608
 54 Cl    0.02685   -0.01195    0.04737
 55 Cl    0.03049    0.02443   -0.00198
 56 Cl    0.00734   -0.00433    0.01406
 57 Cl   -0.06555    0.01742    0.00214
 58 Cl    0.00025    0.00798    0.02918
 59 Cl   -0.02449    0.00831   -0.03658
 60 Cl    0.02195   -0.00404   -0.01683
 61 Cl    0.02045   -0.03897   -0.00658
 62 Cl   -0.02652    0.00084   -0.00066
 63 Cl   -0.02912   -0.04821   -0.01880
 64 Cl   -0.00648   -0.02620    0.02487
 65 Cl    0.00413    0.01479    0.01979
 66 Cl    0.01518    0.00876   -0.01047
 67 Cl    0.03227    0.00087    0.02608

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.865012   -0.010338   10.106309    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.197036    2.334638    9.875296    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268343    0.019804   10.068568    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.572199    2.336549    9.906404    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.877932    3.091142   12.064181    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.558052    0.833897   12.128103    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.474169    3.052442   12.120444    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.195427    0.831029   12.126030    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.490098    1.576924   14.291992    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.798876    3.835289   14.275404    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.872892    1.574810   14.271341    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.184790    3.837080   14.271486    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.857822    0.073020   16.431983    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.177341    2.338186   16.431016    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.246057    0.075662   16.427568    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.554085    2.344691   16.435437    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.852281    3.120692   18.578376    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.534109    0.849167   18.560249    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.482724    3.101109   18.603598    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.162644    0.813727   18.569099    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.454863    1.577623   20.726652    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.788636    3.841361   20.764056    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.794450    1.574147   20.627741    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.127578    3.886491   20.709469    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.465130    4.583438   10.099860    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.076188    4.267645    6.549656    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.168648    5.349425   12.160379    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800825    5.337850   12.156667    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.101334    6.110570   14.299261    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.498773    6.113471   14.289262    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.484707    4.603819   16.428583    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.862692    4.598239   16.403264    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.153217    5.347348   18.547245    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.800421    5.352150   18.562709    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.085815    6.061224   20.682151    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.449119    6.167918   20.599861    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.489326    0.009754   10.056440    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.807256    2.316163   10.033224    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121119    3.060203   12.129066    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.803197    0.806722   12.172800    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.108062    1.576757   14.290082    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.418623    3.832942   14.258071    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.488232    0.079488   16.430100    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.793708    2.339727   16.438609    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.099853    3.129570   18.621188    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.776703    0.853713   18.588939    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.082958    1.627115   20.677625    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.111868    3.299549   24.243895    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.117826    4.591234   10.095353    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.426497    5.354272   12.156901    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.723528    6.107817   14.296729    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.099457    4.594913   16.420505    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.396214    5.351312   18.547383    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.728986    6.110559   20.605744    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.815959    2.102019   22.912770    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.848493    4.023607    7.955256    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.230557    4.393415   25.682132    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.896801   -0.176287    4.921988    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.707599    5.792145    4.832712    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.897444    0.068801   25.958226    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.943247    5.171407   22.568765    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.825221    0.673367    8.213603    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.396559    4.573877    4.547066    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.606949   -0.947466   22.491455    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.877428    2.332546   22.498679    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.933478    3.916985    8.087331    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.023956    1.059933    8.128695    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.633669    5.920587   25.833610    ( 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 14:28:07 -4598.602593  -3.10
iter:   2 14:29:45 -4598.451619  -3.39  -2.72
iter:   3 14:30:45 -4598.405261c -3.92  -2.62
iter:   4 14:31:44 -4598.401385c -5.00  -2.97
iter:   5 14:33:06 -4598.389510c -5.97  -3.11
iter:   6 14:34:03 -4598.328226c -4.63  -3.14
iter:   7 14:35:11 -4598.325858c -5.32  -3.50
iter:   8 14:36:06 -4598.358196c -5.14  -3.50
iter:   9 14:37:01 -4598.333342c -5.49  -3.46
iter:  10 14:37:54 -4598.335589c -6.76  -3.82
iter:  11 14:38:49 -4598.336995c -5.96  -3.92
iter:  12 14:39:44 -4598.337384c -6.57  -3.85
iter:  13 14:40:49 -4598.337092c -7.18  -4.17c
iter:  14 14:41:41 -4598.335426c -6.73  -4.25c
iter:  15 14:42:37 -4598.336248c -7.84c -4.52c

Converged after 15 iterations.

Dipole moment: (20.602050, 6.437366, 0.170719) |e|*Ang

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

Kinetic:       +503.903274
Potential:     -537.590732
External:        +0.000000
XC:            -4563.554698
Entropy (-ST):   -0.685847
Local:           -0.751168
--------------------------
Free energy:   -4598.679172
Extrapolated:  -4598.336248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49705    1.41758
  0   345      0.61631    0.84960
  0   346      0.67209    0.59430
  0   347      0.83109    0.15875

  1   344      0.31691    1.87298
  1   345      0.33749    1.84618
  1   346      0.38510    1.76347
  1   347      0.49070    1.44345


Fermi level: 0.58600

No gap

Forces in eV/Ang:
  0 Cu   -0.00024   -0.00070   -0.00264
  1 Cu   -0.00892    0.00061    0.03125
  2 Cu    0.00484   -0.01134    0.00074
  3 Cu    0.02171    0.01022   -0.01663
  4 Cu    0.01400    0.00977    0.00081
  5 Cu   -0.01451    0.00296   -0.00948
  6 Cu    0.00833    0.01926    0.00663
  7 Cu    0.00195   -0.01396   -0.00193
  8 Cu    0.00855    0.00244    0.02256
  9 Cu   -0.00097   -0.00027    0.01074
 10 Cu    0.00711    0.00179   -0.00526
 11 Cu   -0.00718    0.00289   -0.00691
 12 Cu   -0.00532   -0.00856   -0.00886
 13 Cu   -0.00245   -0.00106    0.00619
 14 Cu    0.00533   -0.02382    0.01175
 15 Cu   -0.00552   -0.00531   -0.01594
 16 Cu   -0.01209   -0.00231   -0.02390
 17 Cu    0.00334    0.00935    0.00141
 18 Cu   -0.01120   -0.00442    0.00647
 19 Cu   -0.00155    0.02669    0.01401
 20 Cu    0.00447   -0.03234    0.00288
 21 Cu    0.00543   -0.01984   -0.00846
 22 Cu   -0.00697    0.02062   -0.02898
 23 Cu   -0.01427    0.01231    0.00444
 24 Cu   -0.03118    0.00012   -0.03037
 25 Cu    0.02049    0.03332   -0.02535
 26 Cu    0.00069    0.00763   -0.01344
 27 Cu    0.00159   -0.00243   -0.00266
 28 Cu   -0.00673    0.01229   -0.01588
 29 Cu   -0.01640   -0.00103   -0.02456
 30 Cu   -0.01001   -0.00683   -0.00424
 31 Cu   -0.00666    0.00626    0.00130
 32 Cu    0.00327    0.00009   -0.00604
 33 Cu    0.00656   -0.00019    0.01170
 34 Cu    0.03212    0.01025    0.00435
 35 Cu   -0.01097    0.00039   -0.02547
 36 Cu   -0.00575    0.00823   -0.00567
 37 Cu    0.00244   -0.00899    0.02289
 38 Cu    0.00662   -0.00606    0.00660
 39 Cu   -0.01236   -0.00156    0.00110
 40 Cu   -0.00221   -0.00104    0.03301
 41 Cu    0.00109    0.01028    0.01532
 42 Cu   -0.01601   -0.02033    0.00109
 43 Cu   -0.00668    0.01216    0.01146
 44 Cu   -0.00690    0.00488   -0.00657
 45 Cu    0.00682   -0.00500   -0.04293
 46 Cu    0.01524    0.01211   -0.00555
 47 Cu    0.01236   -0.01336    0.00323
 48 Cu   -0.00692    0.01406    0.00656
 49 Cu    0.00909   -0.00599    0.01404
 50 Cu    0.01740    0.00652   -0.00467
 51 Cu    0.00412    0.00791   -0.01057
 52 Cu    0.00163   -0.01223   -0.01335
 53 Cu   -0.02437    0.00458    0.00541
 54 Cl    0.04248    0.00224    0.04130
 55 Cl    0.02042    0.02239    0.00358
 56 Cl   -0.00651   -0.01074   -0.01738
 57 Cl   -0.01654   -0.00161   -0.00120
 58 Cl   -0.00680    0.01501    0.01791
 59 Cl   -0.03015    0.00528   -0.03866
 60 Cl    0.00295    0.00213   -0.00039
 61 Cl    0.00313   -0.03814   -0.01066
 62 Cl   -0.01283   -0.01188    0.06939
 63 Cl   -0.00437   -0.03712   -0.04056
 64 Cl   -0.00196   -0.00795    0.02905
 65 Cl    0.00648    0.01082    0.02501
 66 Cl    0.02184    0.01689    0.00724
 67 Cl    0.03227    0.00405    0.02386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.864278   -0.011650   10.105504    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.197228    2.339571    9.891990    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.270212    0.015316   10.057184    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.574016    2.338926    9.911018    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881644    3.092583   12.068574    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.555817    0.832569   12.123136    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.475629    3.054092   12.124144    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.195770    0.826447   12.129272    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.492453    1.579961   14.296923    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.801041    3.836864   14.278018    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.872806    1.578805   14.268688    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.185183    3.842682   14.274872    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.855734    0.073740   16.429107    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.176143    2.335260   16.433235    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.247476    0.073318   16.426924    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.553654    2.344041   16.434451    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.849126    3.118684   18.570341    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.531524    0.849074   18.561638    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.479648    3.099407   18.602784    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.159125    0.813634   18.573292    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.454544    1.578853   20.724949    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.792116    3.838603   20.759938    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.795914    1.578866   20.626064    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.122421    3.887774   20.709489    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.460595    4.583349   10.096321    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.085315    4.262290    6.558902    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.168149    5.351805   12.154137    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.799376    5.337398   12.156087    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.098701    6.111875   14.296994    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.495127    6.114990   14.285218    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.481005    4.602905   16.427518    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.859107    4.602733   16.406093    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.156222    5.345431   18.546495    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.802839    5.351197   18.559519    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.090349    6.061672   20.678921    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.449388    6.168949   20.598482    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.486168    0.004324   10.051425    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.807599    2.314841   10.036913    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122492    3.058082   12.130622    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.801922    0.805289   12.168754    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.109134    1.578514   14.292003    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.420464    3.834745   14.261621    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.484353    0.079049   16.428758    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.793226    2.342011   16.439559    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.096424    3.127652   18.614983    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.775944    0.853292   18.578577    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.081051    1.627388   20.676947    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.122017    3.295665   24.242429    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.118203    4.591547   10.102046    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.429158    5.352984   12.161121    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.724604    6.110322   14.294744    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.100338    4.597058   16.420501    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.397549    5.350947   18.544636    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.726017    6.112383   20.599584    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.823419    2.100121   22.918219    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.864818    4.030949    7.947175    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.227685    4.391077   25.686213    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.886113   -0.175119    4.911606    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.700280    5.802885    4.854544    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.894209    0.067934   25.937199    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.947304    5.166936   22.563633    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.824174    0.667147    8.209612    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.384626    4.574603    4.570354    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.606956   -0.970122   22.484562    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.874523    2.327559   22.503302    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.937778    3.917533    8.098806    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.031977    1.072095    8.134954    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.638322    5.925665   25.831546    ( 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 14:44:03 -4598.478260  -3.07
iter:   2 14:44:56 -4599.096988  -3.11  -2.64
iter:   3 14:45:51 -4598.670047  -3.31  -2.40
iter:   4 14:46:55 -4598.413504  -4.07  -2.64
iter:   5 14:47:48 -4598.342116c -4.45  -3.07
iter:   6 14:48:41 -4598.344873c -5.21  -3.22
iter:   7 14:49:56 -4598.344787c -5.21  -3.27
iter:   8 14:51:13 -4598.341769c -5.68  -3.39
iter:   9 14:52:15 -4598.347708c -5.05  -3.40
iter:  10 14:53:08 -4598.342557c -6.17  -3.65
iter:  11 14:54:05 -4598.347069c -5.90  -3.64
iter:  12 14:54:55 -4598.346701c -5.96  -3.67
iter:  13 14:55:44 -4598.340919c -5.80  -3.74
iter:  14 14:56:36 -4598.340471c -6.65  -4.07c
iter:  15 14:57:29 -4598.342242c -6.37  -4.15c
iter:  16 14:58:29 -4598.342786c -7.37  -4.46c
iter:  17 14:59:28 -4598.342788c -7.99c -4.57c

Converged after 17 iterations.

Dipole moment: (21.388860, 6.821708, 0.155870) |e|*Ang

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

Kinetic:       +504.193571
Potential:     -537.838551
External:        +0.000000
XC:            -4563.611545
Entropy (-ST):   -0.687041
Local:           -0.742742
--------------------------
Free energy:   -4598.686309
Extrapolated:  -4598.342788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49655    1.41590
  0   345      0.61510    0.85111
  0   346      0.66985    0.59988
  0   347      0.82976    0.15937

  1   344      0.31655    1.87232
  1   345      0.33845    1.84352
  1   346      0.38560    1.76053
  1   347      0.49062    1.44013


Fermi level: 0.58510

No gap

Forces in eV/Ang:
  0 Cu    0.00370    0.00020   -0.00542
  1 Cu   -0.00316   -0.02184    0.00675
  2 Cu   -0.00930    0.01463    0.01576
  3 Cu    0.01746   -0.00078   -0.01569
  4 Cu   -0.00218    0.00208    0.00474
  5 Cu   -0.00890    0.01147    0.00049
  6 Cu    0.00981    0.01489    0.00882
  7 Cu    0.00711    0.00065   -0.01004
  8 Cu   -0.00245   -0.00320   -0.00439
  9 Cu   -0.00799    0.00323   -0.00016
 10 Cu    0.01041   -0.01149    0.00044
 11 Cu   -0.00605   -0.01398   -0.01555
 12 Cu   -0.00514   -0.01345   -0.00207
 13 Cu   -0.00607    0.01424   -0.00921
 14 Cu   -0.00641   -0.00955    0.00586
 15 Cu   -0.00730   -0.00535   -0.01943
 16 Cu   -0.00292    0.00865    0.00952
 17 Cu    0.01058    0.00475   -0.00860
 18 Cu   -0.00760    0.00485    0.01371
 19 Cu    0.00644    0.01692   -0.01276
 20 Cu    0.00713   -0.02512    0.00717
 21 Cu   -0.01136   -0.00415   -0.00619
 22 Cu   -0.01941    0.01261   -0.01678
 23 Cu   -0.00130   -0.00012    0.01131
 24 Cu   -0.00787   -0.01391   -0.02283
 25 Cu    0.04049    0.02983    0.00078
 26 Cu    0.00290   -0.00127   -0.00003
 27 Cu    0.00281   -0.00659   -0.00104
 28 Cu    0.00100    0.01585   -0.00411
 29 Cu    0.00269    0.00219   -0.01716
 30 Cu    0.00799   -0.00162   -0.00210
 31 Cu    0.01103   -0.01141   -0.01697
 32 Cu   -0.00660    0.00334   -0.00119
 33 Cu   -0.00941    0.00430    0.01910
 34 Cu    0.00297    0.00687    0.00595
 35 Cu   -0.00439   -0.00204   -0.01727
 36 Cu    0.00757    0.02809    0.00440
 37 Cu   -0.00165   -0.01885    0.00264
 38 Cu    0.00637    0.00115    0.02066
 39 Cu   -0.00896    0.00514    0.00895
 40 Cu   -0.00744   -0.00602    0.01531
 41 Cu   -0.00559    0.01124    0.00677
 42 Cu   -0.00786   -0.01121   -0.00125
 43 Cu   -0.00734    0.00352   -0.00093
 44 Cu    0.00269    0.00908    0.01351
 45 Cu    0.00326   -0.00889    0.00408
 46 Cu    0.01459    0.00731    0.00323
 47 Cu    0.00278   -0.01620    0.01006
 48 Cu   -0.02320    0.01036    0.00647
 49 Cu   -0.00573   -0.00382   -0.00196
 50 Cu    0.00713    0.00957    0.00223
 51 Cu   -0.01095    0.00489   -0.01815
 52 Cu   -0.00727   -0.01353   -0.00672
 53 Cu   -0.00445    0.01677    0.01047
 54 Cl    0.01785   -0.03357   -0.00628
 55 Cl    0.03982   -0.01044    0.03558
 56 Cl    0.01342    0.01237    0.01298
 57 Cl   -0.04569    0.01592    0.00128
 58 Cl    0.01318   -0.00075    0.01995
 59 Cl    0.01164   -0.01232   -0.03791
 60 Cl    0.00538   -0.00278   -0.01879
 61 Cl   -0.00150   -0.00871    0.00462
 62 Cl   -0.00500   -0.01066    0.01852
 63 Cl    0.01242   -0.02550   -0.02445
 64 Cl    0.01688   -0.00533   -0.01137
 65 Cl   -0.00703    0.01277    0.01928
 66 Cl    0.02805    0.01961    0.01280
 67 Cl   -0.00495    0.02125    0.02625

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.863973   -0.013665   10.106316    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.197005    2.341153    9.910166    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.271408    0.012085   10.048472    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.576222    2.342030    9.912674    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884733    3.093508   12.074638    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.553267    0.833428   12.118335    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.477838    3.056180   12.130585    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197474    0.821252   12.132759    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.492820    1.583284   14.301427    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.803180    3.838354   14.280964    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.873956    1.581938   14.266755    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.185795    3.847800   14.278845    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.852421    0.073276   16.425774    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.172773    2.334562   16.435863    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.247582    0.070766   16.426011    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.551400    2.343649   16.430826    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.846170    3.118631   18.564620    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.529813    0.850320   18.560980    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.475564    3.097544   18.604675    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.156053    0.813554   18.575505    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.455136    1.580265   20.725921    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.793421    3.837506   20.753458    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.794305    1.586596   20.622427    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.115881    3.891132   20.711351    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.456067    4.580650   10.091493    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.109000    4.251836    6.551684    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.168221    5.353544   12.149414    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.796806    5.335140   12.157937    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.095926    6.114264   14.296048    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.492400    6.117572   14.280710    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.478860    4.601169   16.427126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.856625    4.606728   16.407682    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.158871    5.344322   18.546383    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.802299    5.351132   18.556665    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.093264    6.064367   20.675633    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.449717    6.172216   20.596211    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.484008    0.000048   10.046792    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.807707    2.311117   10.042355    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.124867    3.055661   12.135494    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.799832    0.803643   12.165865    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.108881    1.579387   14.293499    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.422640    3.837380   14.265603    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.479314    0.079077   16.427934    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.791992    2.344130   16.440201    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.093853    3.128093   18.611943    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.775656    0.852903   18.570753    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.080069    1.629711   20.677104    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.128570    3.284446   24.247183    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.114284    4.591563   10.110938    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.430569    5.351038   12.165986    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.724290    6.114820   14.293883    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.099681    4.599872   16.418792    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.397654    5.350031   18.541853    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.723210    6.118492   20.593848    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.829844    2.081187   22.925347    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.885481    4.027891    7.940632    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.227383    4.390603   25.689140    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.865998   -0.170736    4.916049    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.688208    5.820662    4.882837    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.891521    0.064055   25.897180    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.959110    5.160488   22.554431    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.824985    0.668679    8.208228    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.368717    4.579329    4.581946    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.610167   -1.001099   22.476026    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.880335    2.320266   22.504784    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.949499    3.928419    8.114966    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.042763    1.083907    8.144305    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.644225    5.933425   25.822929    ( 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 15:00:50 -4598.483096  -2.96
iter:   2 15:01:40 -4598.420973  -3.59  -2.78
iter:   3 15:02:28 -4598.365385c -4.28  -2.65
iter:   4 15:03:32 -4598.375639c -5.15  -3.07
iter:   5 15:04:21 -4598.358499c -4.90  -3.12
iter:   6 15:05:09 -4598.367879c -4.70  -3.13
iter:   7 15:05:59 -4598.356346c -5.07  -3.16
iter:   8 15:06:51 -4598.351032c -5.66  -3.48
iter:   9 15:07:38 -4598.348253c -6.25  -3.68
iter:  10 15:08:27 -4598.353346c -6.02  -3.76
iter:  11 15:09:22 -4598.344834c -6.02  -3.83
iter:  12 15:13:45 -4598.346095c -6.80  -3.97
iter:  13 15:14:36 -4598.346967c -7.24  -4.03c
iter:  14 15:15:20 -4598.346687c -7.13  -4.03c
iter:  15 15:16:11 -4598.347756c -6.92  -4.18c
iter:  16 15:16:58 -4598.349987c -6.77  -4.23c
iter:  17 15:17:47 -4598.347188c -7.02  -4.24c
iter:  18 15:18:35 -4598.348269c -7.81c -4.48c

Converged after 18 iterations.

Dipole moment: (22.558617, 7.590656, 0.150028) |e|*Ang

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

Kinetic:       +504.553903
Potential:     -538.131058
External:        +0.000000
XC:            -4563.687916
Entropy (-ST):   -0.685750
Local:           -0.740322
--------------------------
Free energy:   -4598.691144
Extrapolated:  -4598.348269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49657    1.41572
  0   345      0.61527    0.85015
  0   346      0.66909    0.60298
  0   347      0.82905    0.16037

  1   344      0.31592    1.87305
  1   345      0.33897    1.84273
  1   346      0.38397    1.76390
  1   347      0.49238    1.43291


Fermi level: 0.58507

No gap

Forces in eV/Ang:
  0 Cu   -0.00697   -0.00721   -0.00140
  1 Cu    0.00173   -0.03702   -0.00169
  2 Cu   -0.01196    0.02199    0.02906
  3 Cu    0.00889   -0.00291   -0.00912
  4 Cu   -0.01019   -0.00099    0.00436
  5 Cu    0.00337    0.00873    0.01129
  6 Cu    0.00348    0.01044   -0.00564
  7 Cu    0.00181    0.01703   -0.01781
  8 Cu   -0.00616   -0.00771   -0.02065
  9 Cu   -0.01339    0.00677   -0.00447
 10 Cu    0.00196   -0.01973    0.00298
 11 Cu   -0.00752   -0.01879   -0.02602
 12 Cu   -0.00369   -0.00837    0.00820
 13 Cu   -0.00191    0.01993   -0.01813
 14 Cu   -0.01667    0.00403    0.00488
 15 Cu   -0.00793   -0.00020   -0.00625
 16 Cu    0.00186    0.01423    0.02694
 17 Cu    0.01029    0.00567   -0.01723
 18 Cu   -0.00097    0.00793    0.00738
 19 Cu    0.01480    0.01301   -0.02527
 20 Cu    0.00275   -0.02063   -0.00401
 21 Cu   -0.01677    0.00594   -0.01207
 22 Cu   -0.01379    0.00050   -0.00212
 23 Cu    0.00780   -0.00498    0.00876
 24 Cu    0.00959   -0.00341    0.00988
 25 Cu    0.05230    0.04037    0.01977
 26 Cu   -0.00040   -0.01117    0.00350
 27 Cu    0.00310    0.00162   -0.00715
 28 Cu    0.01039    0.01107    0.00022
 29 Cu    0.01157   -0.00082   -0.00541
 30 Cu    0.01409    0.00484   -0.00093
 31 Cu    0.01812   -0.02325   -0.02386
 32 Cu   -0.02124    0.00570   -0.00388
 33 Cu   -0.01016    0.00606    0.01884
 34 Cu   -0.01213    0.00057    0.01077
 35 Cu   -0.00232   -0.00250   -0.01062
 36 Cu    0.01824    0.02533    0.01586
 37 Cu    0.00330   -0.00956   -0.00151
 38 Cu    0.00113    0.01083    0.01953
 39 Cu   -0.00211    0.00794    0.01710
 40 Cu   -0.00670   -0.00550    0.00376
 41 Cu   -0.01362    0.01014   -0.00056
 42 Cu    0.00529   -0.00332   -0.00029
 43 Cu   -0.00755   -0.00496   -0.00253
 44 Cu    0.00804    0.00327    0.01385
 45 Cu   -0.00329   -0.00414    0.03667
 46 Cu    0.01279    0.00304    0.00306
 47 Cu   -0.00561   -0.02176    0.00034
 48 Cu   -0.02703    0.00355    0.00634
 49 Cu   -0.01226    0.00044   -0.01812
 50 Cu    0.00332   -0.00151    0.00479
 51 Cu   -0.01306   -0.00674   -0.01064
 52 Cu   -0.01294   -0.00699   -0.00123
 53 Cu    0.01009    0.01160    0.01049
 54 Cl    0.02755   -0.02744   -0.00593
 55 Cl    0.02642    0.01587   -0.01317
 56 Cl    0.01035    0.00806    0.01056
 57 Cl   -0.01576    0.01261    0.01592
 58 Cl   -0.02350   -0.00063   -0.00796
 59 Cl    0.01236   -0.00602   -0.01486
 60 Cl   -0.00785   -0.00033    0.00018
 61 Cl    0.00930   -0.01977   -0.00054
 62 Cl   -0.01647   -0.00711    0.01213
 63 Cl    0.01286   -0.02980   -0.01688
 64 Cl    0.01060   -0.00842   -0.01941
 65 Cl   -0.00176    0.00636   -0.00805
 66 Cl    0.01397    0.00202   -0.02108
 67 Cl   -0.00760    0.01390    0.02446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.861545   -0.014871   10.106115    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.196526    2.337571    9.919674    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.270761    0.012198   10.049864    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.579117    2.343779    9.910481    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.885841    3.094496   12.077108    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.551951    0.835480   12.117851    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.479586    3.058691   12.132818    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197839    0.820592   12.132805    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.492065    1.584380   14.303376    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.802232    3.839401   14.281973    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.874470    1.581509   14.265651    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.184516    3.848059   14.277646    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.850379    0.071855   16.423677    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.170578    2.336001   16.435732    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.246314    0.068585   16.427130    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.549075    2.343616   16.428204    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.844333    3.121127   18.562809    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.531465    0.853170   18.557932    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.473294    3.097956   18.607247    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.156871    0.817013   18.573854    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.457247    1.577316   20.725782    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.791657    3.835642   20.750658    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.792913    1.592468   20.618797    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.112407    3.891683   20.713394    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.452454    4.578774   10.087964    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.131001    4.252586    6.549416    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.168404    5.353606   12.147218    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.795358    5.333840   12.157549    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.095217    6.116771   14.293583    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.491444    6.118179   14.276991    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.478437    4.600381   16.426900    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.856734    4.606614   16.406126    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.157791    5.344705   18.546474    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.801316    5.353146   18.555970    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.092576    6.065562   20.673369    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.448667    6.173774   20.593358    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.483595    0.001436   10.046913    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.809376    2.308610   10.046281    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126963    3.055230   12.140606    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.797774    0.804002   12.168913    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.107689    1.579197   14.297625    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.421953    3.839929   14.267686    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.476868    0.077970   16.427597    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.790148    2.345142   16.442189    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.093236    3.129964   18.612014    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.776583    0.852486   18.570091    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.082864    1.631047   20.675827    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.131489    3.277865   24.250692    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.109056    4.592164   10.115842    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.430820    5.349782   12.166778    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.724828    6.116552   14.294520    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.097746    4.600808   16.415916    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.396521    5.349701   18.539457    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.721836    6.120923   20.591913    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.839847    2.065275   22.929377    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.900983    4.031143    7.935402    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.228352    4.390788   25.691639    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.852487   -0.168085    4.917791    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.679245    5.831517    4.892129    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.889792    0.061944   25.878062    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.964966    5.157231   22.548279    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.830841    0.666203    8.209953    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.355004    4.582293    4.591852    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.608585   -1.021180   22.468662    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.886322    2.312995   22.503927    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.954908    3.932999    8.124473    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.050948    1.087919    8.145613    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.647424    5.938979   25.822365    ( 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 15:20:18 -4598.426350  -3.35
iter:   2 15:21:09 -4598.389972  -3.87  -2.96
iter:   3 15:22:02 -4598.360563c -4.52  -2.76
iter:   4 15:22:48 -4598.368443c -5.49  -3.28
iter:   5 15:23:34 -4598.358165c -5.33  -3.32
iter:   6 15:24:24 -4598.361197c -5.11  -3.30
iter:   7 15:25:10 -4598.354747c -5.65  -3.43
iter:   8 15:26:02 -4598.352118c -6.00  -3.70
iter:   9 15:26:50 -4598.352140c -6.62  -3.92
iter:  10 15:27:36 -4598.352484c -6.30  -3.99
iter:  11 15:28:23 -4598.354391c -6.68  -4.24c
iter:  12 15:29:10 -4598.352286c -7.34  -4.22c
iter:  13 15:29:57 -4598.353881c -6.57  -4.42c
iter:  14 15:30:50 -4598.352956c -7.37  -4.35c
iter:  15 15:31:40 -4598.353277c -7.75c -4.54c

Converged after 15 iterations.

Dipole moment: (23.211634, 7.925401, 0.146821) |e|*Ang

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

Kinetic:       +504.735808
Potential:     -538.272871
External:        +0.000000
XC:            -4563.735855
Entropy (-ST):   -0.685178
Local:           -0.737770
--------------------------
Free energy:   -4598.695866
Extrapolated:  -4598.353277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49627    1.41650
  0   345      0.61535    0.84920
  0   346      0.66902    0.60281
  0   347      0.82807    0.16166

  1   344      0.31607    1.87273
  1   345      0.33906    1.84243
  1   346      0.38184    1.76806
  1   347      0.49289    1.43038


Fermi level: 0.58496

No gap

Forces in eV/Ang:
  0 Cu   -0.00528    0.00083   -0.00718
  1 Cu    0.01130   -0.03197   -0.01684
  2 Cu   -0.00679    0.02350    0.03398
  3 Cu   -0.00213   -0.00138    0.00266
  4 Cu   -0.01614   -0.00583    0.00179
  5 Cu    0.00873    0.00331    0.01202
  6 Cu   -0.00078   -0.00073   -0.01383
  7 Cu   -0.00286    0.01713   -0.01414
  8 Cu   -0.00535   -0.00711   -0.02155
  9 Cu   -0.01249    0.00444   -0.00323
 10 Cu   -0.00844   -0.01304    0.00840
 11 Cu   -0.00316   -0.01394   -0.01766
 12 Cu    0.00041    0.00203    0.01047
 13 Cu    0.00173    0.01105   -0.01888
 14 Cu   -0.01498    0.01417   -0.00031
 15 Cu   -0.00215    0.00081    0.00461
 16 Cu    0.00659    0.01120    0.02678
 17 Cu    0.00296   -0.00478   -0.01294
 18 Cu    0.00546    0.01102   -0.00438
 19 Cu    0.00981   -0.00235   -0.02333
 20 Cu   -0.00380   -0.00530   -0.00351
 21 Cu   -0.01181    0.01160   -0.01664
 22 Cu   -0.00256   -0.01785    0.00927
 23 Cu    0.01523   -0.00209    0.00738
 24 Cu    0.01508   -0.00418    0.02690
 25 Cu    0.02818    0.04833   -0.01179
 26 Cu   -0.00463   -0.00738    0.01061
 27 Cu    0.00325    0.01295   -0.00378
 28 Cu    0.01173    0.00251    0.00851
 29 Cu    0.01089   -0.00185    0.01265
 30 Cu    0.00899    0.00854   -0.00062
 31 Cu    0.01314   -0.02083   -0.01738
 32 Cu   -0.01426    0.00473   -0.00753
 33 Cu   -0.00953    0.00284    0.01095
 34 Cu   -0.02308   -0.00222    0.00524
 35 Cu    0.00220   -0.00056   -0.00620
 36 Cu    0.01746    0.01105    0.01353
 37 Cu   -0.00032    0.00054   -0.00400
 38 Cu   -0.00593    0.01036    0.00517
 39 Cu    0.00754    0.00669    0.01212
 40 Cu   -0.00308   -0.00252   -0.00983
 41 Cu   -0.01087   -0.00016   -0.00600
 42 Cu    0.01156    0.00670   -0.00148
 43 Cu   -0.00783   -0.01326   -0.00344
 44 Cu    0.00334   -0.00135    0.00751
 45 Cu   -0.00646    0.00357    0.03603
 46 Cu   -0.00206    0.00336    0.01194
 47 Cu    0.00281   -0.01371    0.01024
 48 Cu   -0.01294   -0.00379   -0.00455
 49 Cu   -0.01207    0.00973   -0.01917
 50 Cu   -0.00115   -0.00840    0.00185
 51 Cu   -0.00801   -0.00931    0.00366
 52 Cu   -0.01509    0.00443    0.00141
 53 Cu    0.01880    0.00346    0.00889
 54 Cl    0.02205   -0.01713   -0.01362
 55 Cl    0.03219    0.00230   -0.01428
 56 Cl   -0.00239   -0.00110   -0.00531
 57 Cl   -0.00290    0.01592    0.01935
 58 Cl   -0.03027   -0.00600   -0.01058
 59 Cl    0.01916   -0.00581   -0.00688
 60 Cl   -0.01410   -0.00290    0.01333
 61 Cl   -0.00016   -0.01158   -0.00388
 62 Cl   -0.01087   -0.00982    0.03867
 63 Cl    0.01893   -0.03037    0.00617
 64 Cl    0.01184   -0.00846   -0.02254
 65 Cl    0.00065    0.00874   -0.01130
 66 Cl    0.01663    0.00093   -0.01110
 67 Cl   -0.01196    0.00958    0.01232

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.859357   -0.015958   10.105934    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.196095    2.334341    9.928245    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.270177    0.012300   10.051120    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.581727    2.345356    9.908504    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.886840    3.095386   12.079335    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.550764    0.837329   12.117414    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.481163    3.060955   12.134831    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.198168    0.819996   12.132847    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.491385    1.585367   14.305132    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.801377    3.840345   14.282883    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.874933    1.581123   14.264657    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.183364    3.848293   14.276564    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.848538    0.070573   16.421786    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.168600    2.337299   16.435613    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.245171    0.066619   16.428139    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.546979    2.343586   16.425840    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.842677    3.123377   18.561177    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.532954    0.855739   18.555184    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.471248    3.098327   18.609566    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.157609    0.820132   18.572366    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.459151    1.574658   20.725657    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.790067    3.833962   20.748133    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.791657    1.597761   20.615526    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.109275    3.892180   20.715236    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.449197    4.577083   10.084782    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.150835    4.253261    6.547372    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.168569    5.353662   12.145238    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.794053    5.332668   12.157200    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.094578    6.119030   14.291361    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.490583    6.118727   14.273638    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.478056    4.599670   16.426696    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.856832    4.606511   16.404723    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.156816    5.345050   18.546556    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.800430    5.354962   18.555343    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.091956    6.066640   20.671328    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.447720    6.175179   20.590785    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.483223    0.002686   10.047023    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810882    2.306349   10.049821    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128852    3.054842   12.145215    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.795918    0.804326   12.171660    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.106615    1.579025   14.301344    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.421334    3.842227   14.269564    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.474663    0.076973   16.427293    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.788486    2.346055   16.443982    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.092680    3.131651   18.612079    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.777419    0.852109   18.569494    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.085384    1.632252   20.674676    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.134119    3.271932   24.253855    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.104342    4.592705   10.120263    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.431047    5.348649   12.167493    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.725312    6.118112   14.295093    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.096002    4.601651   16.413323    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.395500    5.349404   18.537297    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.720597    6.123115   20.590168    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.848865    2.050929   22.933009    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.914959    4.034075    7.930687    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.229226    4.390955   25.693891    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.840306   -0.165694    4.919361    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.671164    5.841303    4.900505    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.888234    0.060041   25.860827    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.970245    5.154295   22.542733    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.836121    0.663972    8.211508    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.342641    4.584965    4.600782    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.607160   -1.039284   22.462023    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.891720    2.306440   22.503154    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.959785    3.937129    8.133043    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.058327    1.091536    8.146793    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.650309    5.943986   25.821856    ( 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 15:32:54 -4598.457849  -3.39
iter:   2 15:33:56 -4598.614120  -3.55  -2.81
iter:   3 15:34:44 -4598.407404c -4.09  -2.52
iter:   4 15:35:30 -4598.373104c -4.93  -3.15
iter:   5 15:36:21 -4598.370148c -5.64  -3.31
iter:   6 15:37:08 -4598.357372c -5.14  -3.34
iter:   7 15:38:08 -4598.346145c -5.45  -3.48
iter:   8 15:38:54 -4598.360062c -5.65  -3.61
iter:   9 15:39:41 -4598.355962c -6.57  -3.84
iter:  10 15:40:35 -4598.353936c -6.55  -4.00
iter:  11 15:41:25 -4598.355867c -6.24  -3.88
iter:  12 15:42:13 -4598.356235c -7.09  -3.89
iter:  13 15:43:01 -4598.354137c -7.16  -4.13c
iter:  14 15:43:59 -4598.354889c -6.92  -4.29c
iter:  15 15:45:06 -4598.355352c -7.92c -4.61c

Converged after 15 iterations.

Dipole moment: (23.757545, 8.235597, 0.147942) |e|*Ang

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

Kinetic:       +504.870346
Potential:     -538.375589
External:        +0.000000
XC:            -4563.771437
Entropy (-ST):   -0.685297
Local:           -0.736024
--------------------------
Free energy:   -4598.698001
Extrapolated:  -4598.355352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49529    1.41791
  0   345      0.61478    0.84890
  0   346      0.66838    0.60285
  0   347      0.82642    0.16319

  1   344      0.31612    1.87192
  1   345      0.33792    1.84317
  1   346      0.38100    1.76849
  1   347      0.49268    1.42863


Fermi level: 0.58433

No gap

Forces in eV/Ang:
  0 Cu   -0.00522    0.00667   -0.01173
  1 Cu    0.01906   -0.02662   -0.02683
  2 Cu   -0.00110    0.02305    0.03828
  3 Cu   -0.01089   -0.00099    0.01349
  4 Cu   -0.02053   -0.00854   -0.00086
  5 Cu    0.01382   -0.00161    0.01141
  6 Cu   -0.00471   -0.00888   -0.01988
  7 Cu   -0.00752    0.01676   -0.01058
  8 Cu   -0.00540   -0.00555   -0.02576
  9 Cu   -0.01210    0.00316   -0.00532
 10 Cu   -0.01684   -0.00575    0.00969
 11 Cu    0.00022   -0.00988   -0.01361
 12 Cu    0.00332    0.01115    0.00937
 13 Cu    0.00354    0.00462   -0.02045
 14 Cu   -0.01386    0.02233   -0.00554
 15 Cu    0.00292    0.00320    0.01333
 16 Cu    0.00934    0.01046    0.02495
 17 Cu   -0.00351   -0.01166   -0.00945
 18 Cu    0.00974    0.01354   -0.01360
 19 Cu    0.00533   -0.01474   -0.02216
 20 Cu   -0.00957    0.00682   -0.00218
 21 Cu   -0.00754    0.01474   -0.02039
 22 Cu    0.00810   -0.03049    0.01850
 23 Cu    0.02010   -0.00044    0.00662
 24 Cu    0.01789   -0.00443    0.04137
 25 Cu    0.00835    0.05751   -0.04821
 26 Cu   -0.00844   -0.00531    0.01496
 27 Cu    0.00192    0.02214   -0.00094
 28 Cu    0.01290   -0.00536    0.01180
 29 Cu    0.01007   -0.00373    0.02353
 30 Cu    0.00366    0.01137   -0.00203
 31 Cu    0.00792   -0.01929   -0.01367
 32 Cu   -0.01075    0.00306   -0.01060
 33 Cu   -0.00804    0.00047    0.00282
 34 Cu   -0.03013   -0.00303    0.00023
 35 Cu    0.00480    0.00179   -0.00352
 36 Cu    0.01562   -0.00190    0.01286
 37 Cu   -0.00339    0.00973   -0.00500
 38 Cu   -0.01197    0.01147   -0.00653
 39 Cu    0.01502    0.00499    0.00754
 40 Cu   -0.00050    0.00084   -0.02374
 41 Cu   -0.00814   -0.00822   -0.01298
 42 Cu    0.01701    0.01442   -0.00409
 43 Cu   -0.00807   -0.01974   -0.00525
 44 Cu   -0.00002   -0.00496    0.00134
 45 Cu   -0.00882    0.01013    0.03570
 46 Cu   -0.01539    0.00474    0.02063
 47 Cu    0.00835   -0.00925    0.01900
 48 Cu   -0.00251   -0.00903   -0.01291
 49 Cu   -0.01114    0.01669   -0.02055
 50 Cu   -0.00538   -0.01499   -0.00313
 51 Cu   -0.00303   -0.01193    0.01322
 52 Cu   -0.01622    0.01324    0.00208
 53 Cu    0.02427   -0.00277    0.00872
 54 Cl    0.02005   -0.00971   -0.01848
 55 Cl    0.04216   -0.01020   -0.01172
 56 Cl   -0.01371   -0.00921   -0.01843
 57 Cl    0.01280    0.01379    0.02059
 58 Cl   -0.03551   -0.01268   -0.00890
 59 Cl    0.02691   -0.00896   -0.00579
 60 Cl   -0.02069   -0.00329    0.02804
 61 Cl   -0.00805   -0.00630   -0.00899
 62 Cl    0.00068   -0.01376    0.06442
 63 Cl    0.02656   -0.02925    0.02223
 64 Cl    0.01108   -0.00731   -0.02499
 65 Cl    0.00777    0.01344   -0.01892
 66 Cl    0.01786   -0.00091   -0.00097
 67 Cl   -0.01991    0.01088    0.00526

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.857797   -0.016683   10.105172    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.198203    2.328177    9.931480    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269914    0.014734   10.055736    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.582042    2.345315    9.908878    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884810    3.094727   12.080960    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.551045    0.838203   12.118823    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.481913    3.061638   12.134115    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197906    0.820960   12.131488    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.490582    1.584922   14.302801    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.799250    3.841449   14.283218    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.873886    1.579351   14.264921    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.182343    3.846523   14.273189    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.847542    0.071386   16.422246    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.167802    2.340029   16.432562    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.242685    0.067714   16.428486    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.545631    2.344029   16.424851    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.842146    3.125837   18.563763    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.533491    0.856849   18.552541    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.470379    3.100202   18.607851    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.158552    0.821470   18.568383    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.458548    1.572067   20.723400    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.787111    3.834770   20.740606    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.790048    1.596916   20.614632    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.109286    3.893651   20.716650    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.449022    4.574391   10.084973    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.168417    4.258038    6.542063    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.167536    5.352448   12.145348    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.793575    5.333741   12.158475    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.095935    6.120431   14.292004    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.491402    6.118690   14.273240    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.479250    4.601446   16.425926    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.858478    4.604157   16.401915    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.153588    5.346031   18.545440    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.798477    5.357104   18.555916    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.088971    6.068329   20.674438    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.445849    6.175629   20.588681    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.485666    0.004226   10.049117    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.812316    2.304752   10.051665    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128608    3.055589   12.148770    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.796302    0.804779   12.174249    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.105538    1.578860   14.301665    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.419678    3.843466   14.269998    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.475331    0.077501   16.427300    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.786512    2.344843   16.444242    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.093136    3.131761   18.612717    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.777281    0.852506   18.573320    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.086109    1.633274   20.676632    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.135081    3.264529   24.256404    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.099544    4.592246   10.123358    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.429684    5.349323   12.166569    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.725999    6.117845   14.294978    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.094803    4.601481   16.413536    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.392603    5.350005   18.537760    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.721893    6.126174   20.591366    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.858033    2.041223   22.932375    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.931503    4.033238    7.927013    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.226247    4.386654   25.692708    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.829049   -0.158676    4.927576    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.659431    5.848075    4.910937    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.888414    0.059444   25.839242    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.971579    5.150965   22.541377    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.838523    0.663613    8.211025    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.334678    4.584271    4.611825    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.613362   -1.056284   22.461323    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.899378    2.299808   22.498778    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.966908    3.946303    8.137681    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.062031    1.095791    8.149735    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.652855    5.949032   25.814804    ( 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 15:46:29 -4598.360277  -3.44
iter:   2 15:47:15 -4598.410049  -4.25  -3.07
iter:   3 15:48:01 -4598.371633c -4.70  -3.00
iter:   4 15:48:53 -4598.352437c -5.37  -3.25
iter:   5 15:49:48 -4598.372769c -5.15  -3.39
iter:   6 15:50:44 -4598.366368c -5.45  -3.46
iter:   7 15:51:32 -4598.361529c -5.76  -3.64
iter:   8 15:52:20 -4598.362015c -6.34  -3.78
iter:   9 15:53:08 -4598.359259c -6.20  -3.94
iter:  10 15:53:57 -4598.359117c -6.82  -4.01c
iter:  11 15:54:48 -4598.358538c -6.99  -4.15c
iter:  12 15:55:41 -4598.360530c -6.70  -4.20c
iter:  13 15:56:29 -4598.360089c -7.14  -4.34c
iter:  14 15:57:24 -4598.361013c -7.51c -4.47c

Converged after 14 iterations.

Dipole moment: (23.908468, 7.939783, 0.145336) |e|*Ang

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

Kinetic:       +505.327123
Potential:     -538.760260
External:        +0.000000
XC:            -4563.857404
Entropy (-ST):   -0.683874
Local:           -0.728536
--------------------------
Free energy:   -4598.702950
Extrapolated:  -4598.361013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49688    1.41740
  0   345      0.61640    0.84810
  0   346      0.67033    0.60078
  0   347      0.82836    0.16246

  1   344      0.31771    1.87176
  1   345      0.33882    1.84397
  1   346      0.37929    1.77491
  1   347      0.49495    1.42534


Fermi level: 0.58579

No gap

Forces in eV/Ang:
  0 Cu   -0.00454    0.00222   -0.00382
  1 Cu    0.01516   -0.00512   -0.02547
  2 Cu    0.00096    0.01045    0.02173
  3 Cu   -0.01109    0.01411    0.00676
  4 Cu   -0.01047   -0.00432   -0.00743
  5 Cu    0.01236   -0.00590    0.00731
  6 Cu   -0.01001   -0.01108   -0.01687
  7 Cu   -0.00903    0.01114   -0.00170
  8 Cu   -0.00303   -0.00257   -0.01242
  9 Cu   -0.00416   -0.00276   -0.00139
 10 Cu   -0.01657    0.00427    0.00888
 11 Cu    0.00279   -0.00076   -0.00070
 12 Cu    0.00778    0.01029    0.00270
 13 Cu    0.00398   -0.00753   -0.00813
 14 Cu   -0.00444    0.01578   -0.00565
 15 Cu    0.00549    0.00514    0.01871
 16 Cu    0.00806    0.00139    0.01085
 17 Cu   -0.00848   -0.01012    0.00362
 18 Cu    0.00537    0.00806   -0.01527
 19 Cu   -0.00215   -0.01328   -0.00479
 20 Cu   -0.00672    0.02044   -0.00682
 21 Cu   -0.00355    0.01485   -0.00536
 22 Cu    0.01501   -0.02690    0.00818
 23 Cu    0.01486   -0.00307    0.00252
 24 Cu    0.00497    0.00709    0.03630
 25 Cu    0.04474    0.04475    0.01933
 26 Cu   -0.00467   -0.00180    0.01114
 27 Cu   -0.00292    0.02307   -0.00243
 28 Cu    0.00621   -0.01174    0.01045
 29 Cu   -0.00032   -0.00363    0.02855
 30 Cu   -0.00770    0.00774   -0.00118
 31 Cu   -0.00597   -0.00371    0.00259
 32 Cu   -0.00130    0.00174   -0.01247
 33 Cu   -0.00106   -0.00246   -0.00750
 34 Cu   -0.00867   -0.01040    0.00575
 35 Cu    0.01163   -0.00085    0.00779
 36 Cu    0.00861   -0.02050    0.00162
 37 Cu   -0.00319    0.01342   -0.00899
 38 Cu   -0.01350    0.00899   -0.01755
 39 Cu    0.01213    0.00213    0.00146
 40 Cu    0.00135    0.00380   -0.01700
 41 Cu   -0.00432   -0.01265   -0.01176
 42 Cu    0.01225    0.00821   -0.00398
 43 Cu   -0.00346   -0.01110   -0.00421
 44 Cu   -0.00452   -0.00528   -0.00588
 45 Cu   -0.00717    0.01523    0.01747
 46 Cu   -0.01651    0.00724   -0.00193
 47 Cu   -0.00006   -0.01985   -0.00015
 48 Cu    0.01733   -0.01015   -0.02984
 49 Cu   -0.00441    0.01548   -0.00992
 50 Cu   -0.00735   -0.01673   -0.00158
 51 Cu    0.00193   -0.00883    0.01494
 52 Cu   -0.00660    0.01696    0.00173
 53 Cu    0.00750   -0.01662    0.00711
 54 Cl    0.00502   -0.01703    0.00284
 55 Cl    0.01857    0.00208   -0.02601
 56 Cl    0.00922    0.00772    0.01306
 57 Cl    0.01547    0.01738    0.01883
 58 Cl   -0.04079   -0.01274   -0.01161
 59 Cl    0.01763    0.00256    0.00711
 60 Cl   -0.01571   -0.00767    0.00638
 61 Cl   -0.00057   -0.00835    0.00814
 62 Cl   -0.02786   -0.00208   -0.00186
 63 Cl    0.01153   -0.02297    0.00134
 64 Cl    0.01166   -0.00903   -0.00810
 65 Cl    0.00099   -0.00237    0.01038
 66 Cl    0.01510    0.00016   -0.01175
 67 Cl   -0.01374    0.00428    0.00370

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.853636   -0.017639   10.103395    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.201990    2.317541    9.936347    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269458    0.019119   10.068008    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.583816    2.348624    9.909987    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881169    3.093854   12.083594    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.552586    0.839449   12.122250    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.482077    3.061829   12.132421    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.196040    0.823333   12.129795    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.488268    1.584610   14.299304    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.794973    3.842892   14.284331    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.869817    1.577844   14.266529    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.180438    3.844280   14.268836    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.846262    0.073427   16.421853    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.166059    2.342985   16.427490    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.237939    0.070804   16.429197    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.543658    2.345574   16.425851    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.842044    3.131051   18.568143    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.534204    0.858573   18.549628    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.468962    3.104392   18.605098    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.159915    0.824024   18.561777    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.458527    1.570693   20.719869    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.782866    3.836388   20.730139    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.790436    1.595294   20.612620    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.110565    3.896014   20.720154    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.446511    4.570388   10.087626    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.214549    4.267740    6.535131    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.165539    5.350908   12.147630    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.791910    5.337809   12.159371    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.097730    6.121526   14.292975    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.491335    6.118296   14.276231    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.478383    4.604428   16.424822    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.859159    4.600841   16.398208    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.149591    5.348386   18.542586    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.795054    5.361177   18.553120    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.083607    6.068888   20.674823    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.445362    6.177885   20.586249    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.489104    0.002749   10.051301    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.813359    2.303438   10.053978    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126496    3.058035   12.152766    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.797110    0.806023   12.179369    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.103339    1.579230   14.301928    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.416049    3.844121   14.269594    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.476789    0.079283   16.425976    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.782291    2.342275   16.445246    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.093035    3.132671   18.612413    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.776219    0.855940   18.580936    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.086337    1.636434   20.677777    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.137552    3.249690   24.260367    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.094281    4.590712   10.124418    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.427098    5.352030   12.163993    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.725461    6.115628   14.295383    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.092337    4.600474   16.414115    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.388122    5.354326   18.535404    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.722964    6.127682   20.593791    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.876145    2.011609   22.935229    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.964371    4.034735    7.917749    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.225542    4.384996   25.690471    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.805703   -0.145325    4.942619    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.636563    5.863066    4.926704    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.888753    0.057420   25.801546    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.976414    5.142680   22.536367    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.847562    0.664089    8.215575    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.307270    4.590483    4.633344    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.615979   -1.094803   22.452956    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.916141    2.285545   22.491944    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.981532    3.956060    8.152366    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.075644    1.101340    8.153202    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.657298    5.957131   25.802590    ( 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 15:58:40 -4598.424695  -2.85
iter:   2 15:59:33 -4598.530983  -3.64  -2.82
iter:   3 16:00:22 -4598.408421c -4.27  -2.62
iter:   4 16:01:11 -4598.369040c -4.76  -3.07
iter:   5 16:01:59 -4598.391305c -4.78  -3.11
iter:   6 16:02:51 -4598.392086c -4.66  -3.15
iter:   7 16:03:42 -4598.376596c -5.49  -3.30
iter:   8 16:04:29 -4598.369921c -5.23  -3.52
iter:   9 16:05:17 -4598.365142c -5.83  -3.64
iter:  10 16:06:05 -4598.371329c -5.73  -3.78
iter:  11 16:06:53 -4598.365642c -6.51  -4.03c
iter:  12 16:07:43 -4598.368761c -6.49  -4.02c
iter:  13 16:08:35 -4598.367757c -7.59c -4.04c

Converged after 13 iterations.

Dipole moment: (24.379893, 7.402013, 0.152551) |e|*Ang

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

Kinetic:       +505.767661
Potential:     -539.086379
External:        +0.000000
XC:            -4563.992030
Entropy (-ST):   -0.685165
Local:           -0.714426
--------------------------
Free energy:   -4598.710340
Extrapolated:  -4598.367757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49568    1.42035
  0   345      0.61532    0.85101
  0   346      0.66993    0.60041
  0   347      0.82678    0.16411

  1   344      0.32091    1.86727
  1   345      0.33767    1.84492
  1   346      0.37721    1.77806
  1   347      0.49423    1.42630


Fermi level: 0.58530

No gap

Forces in eV/Ang:
  0 Cu    0.00153   -0.00364   -0.00264
  1 Cu    0.01205    0.03273   -0.03093
  2 Cu    0.01102   -0.00690   -0.00951
  3 Cu   -0.00851    0.00447    0.01275
  4 Cu    0.00130    0.00625   -0.02133
  5 Cu    0.00489   -0.00369    0.00080
  6 Cu   -0.01355   -0.00776   -0.00704
  7 Cu   -0.00586   -0.00608    0.00921
  8 Cu    0.00024   -0.00087   -0.00294
  9 Cu    0.00711   -0.00802   -0.00672
 10 Cu   -0.00402    0.01080    0.00031
 11 Cu    0.00525    0.00562    0.01047
 12 Cu    0.01130    0.00804   -0.00638
 13 Cu    0.00478   -0.01645    0.01166
 14 Cu    0.01111    0.00578   -0.00494
 15 Cu    0.00495    0.00366    0.01573
 16 Cu    0.00316   -0.01139   -0.00864
 17 Cu   -0.01414   -0.00438    0.01629
 18 Cu   -0.00567    0.00086   -0.02180
 19 Cu   -0.01432   -0.00791    0.01699
 20 Cu    0.00092    0.02227   -0.00726
 21 Cu    0.00773    0.00588    0.00500
 22 Cu    0.01683   -0.02018    0.00106
 23 Cu    0.00747   -0.00485   -0.00674
 24 Cu   -0.01183    0.01661   -0.00022
 25 Cu   -0.01457    0.05377   -0.05363
 26 Cu   -0.00166   -0.00040    0.00515
 27 Cu   -0.00012    0.01037    0.00049
 28 Cu   -0.00743   -0.01561    0.00084
 29 Cu   -0.00973   -0.00151    0.01391
 30 Cu   -0.01385   -0.00064   -0.00382
 31 Cu   -0.02019    0.01630    0.01956
 32 Cu    0.00313    0.00304    0.00037
 33 Cu    0.00745   -0.00758   -0.00978
 34 Cu    0.02521   -0.00745    0.01040
 35 Cu    0.00418   -0.00924    0.01329
 36 Cu    0.00029   -0.03446   -0.01047
 37 Cu   -0.00280    0.01761   -0.01702
 38 Cu   -0.01138    0.00508   -0.03336
 39 Cu    0.00205   -0.00198   -0.01396
 40 Cu    0.00102    0.00519   -0.01054
 41 Cu    0.00075   -0.01256   -0.01276
 42 Cu    0.00197   -0.00335   -0.00239
 43 Cu    0.00716    0.00924   -0.01171
 44 Cu   -0.00407   -0.00005   -0.01427
 45 Cu   -0.00137    0.00565   -0.01473
 46 Cu   -0.01528    0.00683   -0.00551
 47 Cu    0.00088   -0.01188    0.00843
 48 Cu    0.00957    0.01338   -0.00147
 49 Cu    0.00010    0.00389    0.00486
 50 Cu   -0.00580   -0.00955   -0.00727
 51 Cu    0.00783   -0.00230    0.00682
 52 Cu    0.01120    0.01024    0.00502
 53 Cu   -0.00678   -0.01901   -0.00730
 54 Cl   -0.02833    0.01484    0.01830
 55 Cl    0.05770   -0.01728    0.05342
 56 Cl   -0.00144   -0.00351    0.01083
 57 Cl    0.05437    0.01344    0.01380
 58 Cl   -0.01643   -0.03358    0.00774
 59 Cl    0.00860    0.00835   -0.00907
 60 Cl   -0.01903   -0.00816    0.01229
 61 Cl    0.00425   -0.01466    0.01647
 62 Cl    0.01323   -0.01760    0.05124
 63 Cl   -0.00985    0.00092    0.00924
 64 Cl    0.00008   -0.00551    0.03364
 65 Cl    0.04895    0.00260   -0.06328
 66 Cl    0.00301   -0.00430   -0.02628
 67 Cl   -0.00551    0.00112   -0.02005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.853584   -0.017490   10.102054    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.204549    2.317953    9.928804    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269917    0.021580   10.068812    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.582198    2.349410    9.911026    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879505    3.093745   12.081779    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.554661    0.838602   12.123592    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.480238    3.060938   12.128719    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.195212    0.825339   12.128698    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.488259    1.583633   14.295401    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.794562    3.842620   14.282646    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.868631    1.577822   14.268234    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.181519    3.843480   14.268406    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.848126    0.074360   16.423463    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.167557    2.341581   16.426703    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.237257    0.073553   16.428466    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.544572    2.345857   16.428875    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.843137    3.130033   18.570468    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.532029    0.856678   18.550651    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.468621    3.105552   18.601283    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.158671    0.821865   18.562855    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.457890    1.574872   20.719288    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.782232    3.839828   20.729962    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.791703    1.590588   20.614150    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.113462    3.894730   20.719721    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.447815    4.572806   10.091588    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.216030    4.281024    6.533784    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.164822    5.350324   12.148840    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.792365    5.341568   12.158965    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.098871    6.119552   14.294782    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.491719    6.117704   14.280538    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.477945    4.605623   16.424922    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.858200    4.600058   16.399190    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.148246    5.349111   18.540965    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.795364    5.360078   18.554343    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.085041    6.068389   20.679757    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.446978    6.176481   20.588622    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.491016   -0.001537   10.052437    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.813268    2.306278   10.050421    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123980    3.059987   12.148567    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.799345    0.806234   12.178331    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.103610    1.579717   14.298570    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.415249    3.842242   14.267343    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.478805    0.079169   16.426392    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.782262    2.341030   16.442562    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.092479    3.131166   18.611068    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.773974    0.857474   18.584088    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.083783    1.638084   20.677658    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.137015    3.244465   24.262104    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.095120    4.590101   10.121005    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425504    5.353752   12.161721    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.724614    6.112911   14.294484    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.092620    4.598586   16.416564    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.387333    5.355214   18.538066    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.725533    6.125645   20.594206    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.873746    2.015829   22.933864    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.969777    4.031687    7.922204    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.224132    4.382448   25.692157    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.809888   -0.139055    4.946680    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.632411    5.854835    4.924733    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.891248    0.060322   25.800913    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.970044    5.141874   22.538983    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.845874    0.660215    8.216489    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.309987    4.583980    4.633995    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.621493   -1.093281   22.454372    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.916003    2.283227   22.493254    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.986803    3.959524    8.144701    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.074539    1.101465    8.150652    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.656773    5.958371   25.803722    ( 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 16:09:55 -4598.545071  -3.50
iter:   2 16:10:46 -4599.269272  -3.03  -2.59
iter:   3 16:11:34 -4598.621205  -3.46  -2.34
iter:   4 16:12:21 -4598.480142  -4.47  -2.82
iter:   5 16:13:15 -4598.413539c -4.68  -3.05
iter:   6 16:14:03 -4598.387749c -5.01  -3.30
iter:   7 16:14:51 -4598.363998c -5.08  -3.49
iter:   8 16:15:39 -4598.369195c -6.22  -3.55
iter:   9 16:16:26 -4598.383951c -5.63  -3.72
iter:  10 16:17:14 -4598.371008c -5.89  -3.67
iter:  11 16:18:02 -4598.370596c -6.73  -4.05c
iter:  12 16:18:59 -4598.370243c -6.52  -4.03c
iter:  13 16:19:47 -4598.370992c -6.78  -4.06c
iter:  14 16:20:35 -4598.370815c -6.92  -4.28c
iter:  15 16:21:28 -4598.371072c -7.77c -4.68c

Converged after 15 iterations.

Dipole moment: (24.005562, 6.619773, 0.144785) |e|*Ang

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

Kinetic:       +505.873537
Potential:     -539.192190
External:        +0.000000
XC:            -4563.982259
Entropy (-ST):   -0.683089
Local:           -0.728615
--------------------------
Free energy:   -4598.712616
Extrapolated:  -4598.371072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49858    1.41763
  0   345      0.61783    0.84973
  0   346      0.67287    0.59751
  0   347      0.83084    0.16139

  1   344      0.32263    1.86792
  1   345      0.33992    1.84493
  1   346      0.37411    1.78840
  1   347      0.49656    1.42595


Fermi level: 0.58755

No gap

Forces in eV/Ang:
  0 Cu    0.00911    0.01012   -0.00845
  1 Cu   -0.00251    0.01961   -0.00965
  2 Cu    0.01430   -0.01146    0.00369
  3 Cu    0.00147    0.01295   -0.00556
  4 Cu    0.00927    0.00609   -0.01493
  5 Cu   -0.00667    0.00267    0.00273
  6 Cu   -0.00970   -0.00653    0.00393
  7 Cu    0.00154   -0.00425    0.00586
  8 Cu    0.00027   -0.00297    0.01134
  9 Cu    0.00663   -0.00662   -0.00306
 10 Cu    0.00222    0.00790   -0.00138
 11 Cu   -0.00374    0.00236    0.01272
 12 Cu    0.00482    0.00080   -0.00333
 13 Cu   -0.00004   -0.00901    0.01052
 14 Cu    0.01201   -0.00382   -0.00124
 15 Cu    0.00261    0.00057    0.00132
 16 Cu   -0.00537   -0.01029   -0.00744
 17 Cu   -0.00840    0.00039    0.02173
 18 Cu   -0.00323   -0.00242   -0.01068
 19 Cu   -0.01016    0.00160    0.01528
 20 Cu    0.00416    0.00701   -0.01306
 21 Cu    0.01153   -0.00545   -0.00572
 22 Cu    0.00452   -0.00536   -0.00382
 23 Cu   -0.00431   -0.00404   -0.00477
 24 Cu   -0.01679    0.01856    0.00194
 25 Cu    0.06738    0.02993    0.02881
 26 Cu    0.00121    0.00436    0.00965
 27 Cu   -0.00529   -0.00465    0.00962
 28 Cu   -0.01419   -0.00781   -0.00053
 29 Cu   -0.01099    0.00131    0.00122
 30 Cu   -0.01194   -0.00228   -0.00372
 31 Cu   -0.01488    0.01505    0.01221
 32 Cu    0.00918    0.00681    0.00760
 33 Cu    0.00158    0.00027   -0.00876
 34 Cu    0.02580   -0.00321   -0.00279
 35 Cu   -0.00806    0.00574   -0.00733
 36 Cu   -0.00538   -0.01295   -0.00951
 37 Cu   -0.00138   -0.00056   -0.00435
 38 Cu   -0.00731   -0.00348   -0.01436
 39 Cu   -0.00934    0.00110   -0.01205
 40 Cu   -0.00193    0.00188    0.00595
 41 Cu    0.00208   -0.00763   -0.00284
 42 Cu   -0.00507   -0.00420   -0.00140
 43 Cu    0.00465    0.01383   -0.00564
 44 Cu   -0.00374    0.00446   -0.00295
 45 Cu    0.00240    0.00332   -0.02370
 46 Cu    0.00421   -0.00117   -0.01141
 47 Cu    0.02286    0.00210    0.01936
 48 Cu    0.01576    0.00765   -0.02578
 49 Cu    0.00595   -0.00229    0.02300
 50 Cu   -0.00140   -0.00001   -0.00021
 51 Cu    0.00256    0.00624   -0.00257
 52 Cu    0.01178    0.00320    0.00286
 53 Cu   -0.00849   -0.00649   -0.01151
 54 Cl   -0.01708   -0.02804    0.00989
 55 Cl   -0.00847    0.03280   -0.05096
 56 Cl   -0.00226   -0.00373   -0.00265
 57 Cl   -0.02472    0.03885    0.01504
 58 Cl   -0.02415   -0.03242   -0.00656
 59 Cl   -0.02262    0.02830    0.01873
 60 Cl   -0.00332   -0.01447    0.02622
 61 Cl    0.00569   -0.00431   -0.00945
 62 Cl   -0.02958    0.00641   -0.02430
 63 Cl   -0.00494   -0.02416    0.01317
 64 Cl    0.00801   -0.00648    0.01618
 65 Cl    0.00182   -0.02077    0.02814
 66 Cl    0.00345   -0.00657   -0.01523
 67 Cl    0.02829   -0.02070   -0.00272

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.851698   -0.017464   10.098137    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.209428    2.315595    9.928143    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272304    0.024814   10.073603    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.582168    2.353967    9.913286    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.877666    3.094714   12.081037    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.556321    0.839173   12.126178    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.477862    3.060190   12.125628    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.194168    0.826572   12.128043    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.487138    1.582999   14.291549    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.792875    3.843011   14.281555    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.865659    1.578792   14.269258    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.181191    3.843031   14.267877    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.849198    0.076900   16.423001    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.167378    2.340038   16.424828    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.235654    0.077422   16.428456    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.544324    2.346903   16.432216    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.842869    3.130705   18.572491    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.528683    0.856348   18.553221    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.465468    3.109221   18.593835    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.155778    0.821327   18.562930    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.457995    1.579802   20.715100    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.780885    3.843802   20.720068    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.794342    1.586469   20.615156    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.114610    3.895045   20.720659    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.444633    4.574543   10.093778    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.257648    4.303582    6.520266    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.163383    5.349336   12.150150    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.790273    5.346519   12.159626    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.098387    6.117583   14.296132    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.489903    6.117592   14.285222    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.474431    4.607855   16.423675    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.854721    4.600500   16.400714    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.145601    5.352346   18.539822    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.793607    5.361727   18.551940    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.087594    6.068670   20.684031    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.446684    6.177206   20.590290    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.494002   -0.010194   10.051032    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.814369    2.306915   10.048028    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.119945    3.062711   12.145965    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.800445    0.806714   12.177782    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.102248    1.580986   14.296505    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.412949    3.840586   14.265300    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.480088    0.079583   16.425789    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.780511    2.340793   16.439807    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.091036    3.130940   18.607314    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.771368    0.861391   18.587977    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.081489    1.642798   20.678837    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.140758    3.224894   24.274095    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.092670    4.590306   10.119717    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.423507    5.356271   12.161234    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.723197    6.109860   14.293469    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.091518    4.597622   16.418610    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.385793    5.359415   18.540138    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.726050    6.126091   20.594529    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.882436    1.996996   22.937201    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.002727    4.028985    7.915691    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.220250    4.376506   25.697710    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.793463   -0.118604    4.963010    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.606914    5.855599    4.939700    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.892515    0.062872   25.764099    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.968452    5.131627   22.539715    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.850929    0.655297    8.218909    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.290722    4.581415    4.649614    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.629004   -1.127888   22.451605    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.929698    2.268982   22.493518    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.009884    3.970922    8.148751    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.083838    1.108039    8.150950    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.661966    5.966545   25.793640    ( 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 16:22:42 -4598.384475  -2.95
iter:   2 16:23:29 -4598.463439  -3.91  -3.01
iter:   3 16:24:24 -4598.407608c -4.35  -2.81
iter:   4 16:25:18 -4598.367616c -4.98  -3.10
iter:   5 16:26:05 -4598.382496c -4.82  -3.24
iter:   6 16:26:51 -4598.381631c -5.19  -3.38
iter:   7 16:27:41 -4598.384284c -5.69  -3.50
iter:   8 16:28:31 -4598.380412c -6.27  -3.50
iter:   9 16:29:22 -4598.379842c -5.77  -3.56
iter:  10 16:30:11 -4598.372504c -6.09  -3.81
iter:  11 16:31:00 -4598.376453c -6.53  -3.76
iter:  12 16:31:48 -4598.376082c -7.16  -4.05c
iter:  13 16:32:43 -4598.379203c -6.10  -4.02c
iter:  14 16:33:31 -4598.377365c -6.92  -4.20c
iter:  15 16:34:26 -4598.376916c -7.51c -4.25c

Converged after 15 iterations.

Dipole moment: (23.866848, 5.216630, 0.138719) |e|*Ang

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

Kinetic:       +505.641657
Potential:     -539.011696
External:        +0.000000
XC:            -4563.938120
Entropy (-ST):   -0.681802
Local:           -0.727857
--------------------------
Free energy:   -4598.717817
Extrapolated:  -4598.376916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49975    1.41720
  0   345      0.61902    0.84912
  0   346      0.67449    0.59520
  0   347      0.83260    0.16037

  1   344      0.32546    1.86572
  1   345      0.34138    1.84436
  1   346      0.36852    1.80066
  1   347      0.49788    1.42490


Fermi level: 0.58861

No gap

Forces in eV/Ang:
  0 Cu    0.02179    0.02022   -0.00052
  1 Cu   -0.01708    0.01916   -0.01138
  2 Cu    0.01277   -0.01079    0.00018
  3 Cu    0.01310    0.01089   -0.01747
  4 Cu    0.01224    0.00617   -0.01138
  5 Cu   -0.01470    0.00876   -0.00496
  6 Cu   -0.00034    0.00139    0.01609
  7 Cu    0.00392   -0.01362   -0.00024
  8 Cu   -0.00035   -0.00539    0.02194
  9 Cu    0.00448   -0.00666   -0.00379
 10 Cu    0.01501    0.00144   -0.00523
 11 Cu   -0.00994   -0.00199    0.01706
 12 Cu   -0.00445   -0.00890    0.00144
 13 Cu   -0.00435    0.00127    0.01133
 14 Cu    0.01334   -0.01321    0.00071
 15 Cu    0.00050   -0.00498   -0.01574
 16 Cu   -0.01028   -0.00978   -0.00821
 17 Cu    0.00053    0.00595    0.01552
 18 Cu   -0.00269   -0.00967    0.00602
 19 Cu   -0.00394    0.00801    0.01356
 20 Cu    0.00875   -0.00502   -0.01253
 21 Cu    0.00977   -0.00481    0.00703
 22 Cu   -0.00312    0.00775    0.00535
 23 Cu   -0.00921   -0.00637    0.00289
 24 Cu   -0.01268    0.00824   -0.02168
 25 Cu    0.07810    0.01225    0.06227
 26 Cu    0.00341    0.01155    0.01248
 27 Cu   -0.00289   -0.01991    0.00520
 28 Cu   -0.01880    0.00384   -0.00380
 29 Cu   -0.00934    0.00654   -0.01803
 30 Cu   -0.00349   -0.00484   -0.00516
 31 Cu   -0.00400    0.01200    0.00419
 32 Cu    0.01526    0.00056    0.01299
 33 Cu    0.00216    0.00625    0.00277
 34 Cu    0.02929   -0.00370    0.00276
 35 Cu   -0.00124   -0.00427    0.00550
 36 Cu   -0.01005    0.00788   -0.00964
 37 Cu   -0.00399   -0.00659   -0.00548
 38 Cu    0.00214   -0.01158   -0.00672
 39 Cu   -0.01901    0.00095   -0.01327
 40 Cu   -0.00322   -0.00465    0.01455
 41 Cu    0.00682   -0.00139    0.00675
 42 Cu   -0.01310   -0.00371    0.00118
 43 Cu    0.00563    0.01873   -0.00467
 44 Cu   -0.00175    0.01037    0.00354
 45 Cu    0.00428   -0.00273   -0.04511
 46 Cu    0.02244   -0.00988   -0.00890
 47 Cu    0.00496   -0.00618   -0.00492
 48 Cu    0.01525    0.00471   -0.03673
 49 Cu    0.00426   -0.01405    0.02970
 50 Cu    0.00256    0.01412    0.00611
 51 Cu   -0.00154    0.01477   -0.01521
 52 Cu    0.00988   -0.01304   -0.00560
 53 Cu   -0.01612    0.00125    0.00346
 54 Cl   -0.01077   -0.00677    0.02710
 55 Cl   -0.01423    0.02695   -0.03085
 56 Cl    0.00688    0.00612    0.01634
 57 Cl    0.01428    0.01875    0.00861
 58 Cl    0.00378   -0.03530    0.00827
 59 Cl   -0.00037    0.01929    0.01402
 60 Cl   -0.00757   -0.00722   -0.02382
 61 Cl    0.00827    0.00165   -0.01441
 62 Cl   -0.03055    0.00928   -0.03449
 63 Cl   -0.01267   -0.00807   -0.01210
 64 Cl   -0.00850   -0.00029    0.00690
 65 Cl    0.00045   -0.00791    0.05243
 66 Cl    0.00774   -0.00768    0.00223
 67 Cl    0.00457   -0.00870   -0.01259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.852486   -0.016029   10.095334    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.210606    2.317421    9.929229    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.275081    0.024824   10.074507    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584069    2.356942    9.913315    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878369    3.096045   12.079602    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.555216    0.840480   12.125709    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.476621    3.060230   12.126050    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193469    0.824502   12.128368    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.486411    1.582900   14.292225    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.792743    3.842774   14.280326    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.865342    1.580316   14.268493    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.179922    3.843392   14.269726    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.848843    0.077920   16.421700    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.166146    2.339425   16.425412    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.236649    0.077807   16.427453    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.543523    2.347144   16.432079    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.840947    3.130356   18.571384    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.526765    0.856782   18.555387    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.463055    3.109874   18.590834    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.153581    0.821749   18.564228    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.459699    1.580550   20.710158    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.780907    3.843845   20.715964    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.796892    1.585037   20.615833    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.113595    3.893391   20.721897    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.440299    4.576092   10.092828    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.288818    4.318432    6.523233    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.162877    5.350188   12.150987    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.788594    5.346638   12.158986    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.095211    6.117175   14.295538    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.487523    6.118715   14.284405    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.471651    4.608410   16.421489    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.851840    4.603078   16.401703    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.146542    5.353339   18.540186    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.793296    5.363040   18.550027    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.092076    6.067622   20.684388    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.446627    6.176256   20.589978    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.494019   -0.014731   10.049438    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.815193    2.306601   10.047135    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118562    3.062819   12.143640    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798442    0.807150   12.175718    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.101071    1.581632   14.296716    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.412719    3.839876   14.265080    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.478329    0.079933   16.424160    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.779901    2.343603   16.437771    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.089274    3.132404   18.605332    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.771028    0.862492   18.582471    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.081504    1.643319   20.678615    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.147746    3.215345   24.278328    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.092448    4.592055   10.118255    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.422728    5.355496   12.164271    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.722592    6.110497   14.292714    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.090697    4.599227   16.417262    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.386234    5.360734   18.539018    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.723991    6.126209   20.592451    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.887837    1.985093   22.941828    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.030562    4.033795    7.909281    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.218266    4.375834   25.703847    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.786333   -0.105737    4.969011    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.593836    5.853133    4.959324    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.894273    0.065711   25.741559    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.966487    5.124310   22.536304    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.854017    0.650754    8.218741    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.273655    4.583430    4.672186    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.631674   -1.154989   22.447811    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.933651    2.260254   22.495384    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.021512    3.974119    8.155993    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.095937    1.113956    8.151143    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.664633    5.970908   25.784507    ( 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 16:35:49 -4598.432342  -3.22
iter:   2 16:36:34 -4598.741597  -3.45  -2.81
iter:   3 16:37:22 -4598.519137c -3.73  -2.53
iter:   4 16:38:11 -4598.408721c -4.60  -2.87
iter:   5 16:38:59 -4598.378246c -5.00  -3.28
iter:   6 16:39:46 -4598.387561c -5.14  -3.43
iter:   7 16:40:34 -4598.383491c -5.27  -3.38
iter:   8 16:41:26 -4598.381883c -5.75  -3.60
iter:   9 16:42:15 -4598.385241c -6.32  -3.71
iter:  10 16:43:01 -4598.377228c -5.80  -3.73
iter:  11 16:43:48 -4598.384853c -6.06  -3.74
iter:  12 16:44:37 -4598.381740c -6.60  -3.94
iter:  13 16:45:24 -4598.380813c -7.10  -4.10c
iter:  14 16:46:34 -4598.383063c -6.49  -4.24c
iter:  15 16:47:25 -4598.383184c -7.22  -4.29c
iter:  16 16:48:17 -4598.381775c -6.94  -4.37c
iter:  17 16:49:05 -4598.381795c -8.02c -4.63c

Converged after 17 iterations.

Dipole moment: (23.648320, 4.175116, 0.134879) |e|*Ang

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

Kinetic:       +505.417669
Potential:     -538.818844
External:        +0.000000
XC:            -4563.910378
Entropy (-ST):   -0.682468
Local:           -0.729008
--------------------------
Free energy:   -4598.723028
Extrapolated:  -4598.381795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49830    1.41965
  0   345      0.61845    0.84767
  0   346      0.67381    0.59442
  0   347      0.83188    0.16016

  1   344      0.32605    1.86390
  1   345      0.34174    1.84259
  1   346      0.36625    1.80317
  1   347      0.49653    1.42689


Fermi level: 0.58775

No gap

Forces in eV/Ang:
  0 Cu    0.01635    0.01735    0.00624
  1 Cu   -0.01146    0.00863   -0.00426
  2 Cu    0.00113    0.00085   -0.00405
  3 Cu    0.01001    0.00285   -0.01509
  4 Cu    0.00911    0.00276   -0.00466
  5 Cu   -0.00745    0.00839   -0.00639
  6 Cu    0.00064    0.00351    0.00990
  7 Cu    0.00296   -0.00641   -0.00413
  8 Cu   -0.00289   -0.00471    0.01361
  9 Cu   -0.00182   -0.00230   -0.00499
 10 Cu    0.01225   -0.00468   -0.00636
 11 Cu   -0.00806   -0.00231    0.00940
 12 Cu   -0.00971   -0.00958    0.00706
 13 Cu   -0.00576    0.00708    0.00779
 14 Cu    0.00327   -0.00892    0.00391
 15 Cu   -0.00012   -0.00429   -0.01447
 16 Cu   -0.00689   -0.00435    0.00024
 17 Cu    0.00589    0.00888    0.00356
 18 Cu    0.00194   -0.00566    0.01066
 19 Cu    0.00198    0.00288    0.00246
 20 Cu    0.00600   -0.00328   -0.00554
 21 Cu    0.00951   -0.00477    0.00287
 22 Cu   -0.01114    0.00574    0.00960
 23 Cu   -0.00968   -0.00349    0.00442
 24 Cu    0.00453    0.00030   -0.01153
 25 Cu    0.05109    0.02046   -0.00094
 26 Cu    0.00118    0.00825    0.00908
 27 Cu   -0.00259   -0.01694   -0.00450
 28 Cu   -0.01045    0.00701   -0.00252
 29 Cu   -0.00108    0.00492   -0.01732
 30 Cu    0.00513   -0.00241    0.00055
 31 Cu    0.00594    0.00209    0.00011
 32 Cu    0.00795   -0.00591    0.00760
 33 Cu    0.00121    0.00538    0.00608
 34 Cu    0.01469   -0.00386    0.00166
 35 Cu    0.00241    0.00078    0.00949
 36 Cu   -0.00085    0.02019   -0.00966
 37 Cu   -0.00821   -0.00721   -0.01015
 38 Cu    0.00590   -0.00949    0.00114
 39 Cu   -0.01536   -0.00060   -0.00702
 40 Cu   -0.00202   -0.00524    0.00605
 41 Cu    0.00364    0.00169    0.00660
 42 Cu   -0.00883    0.00229    0.00499
 43 Cu    0.00366    0.00908   -0.00226
 44 Cu    0.00018    0.00611    0.00536
 45 Cu    0.00245   -0.00430   -0.02300
 46 Cu    0.02206   -0.01158    0.00231
 47 Cu    0.00296   -0.00668    0.00049
 48 Cu    0.00083    0.00156   -0.02087
 49 Cu    0.00089   -0.01222    0.01392
 50 Cu   -0.00221    0.01384    0.00972
 51 Cu   -0.00507    0.01105   -0.01282
 52 Cu    0.00293   -0.01482   -0.00731
 53 Cu   -0.00550    0.00616    0.01026
 54 Cl   -0.00119   -0.00739    0.01592
 55 Cl   -0.00390    0.02140   -0.03887
 56 Cl   -0.00173   -0.00363    0.00793
 57 Cl   -0.01378    0.02220    0.01037
 58 Cl   -0.00706   -0.02550    0.00650
 59 Cl    0.00044    0.02068    0.03158
 60 Cl   -0.00805   -0.00767   -0.00967
 61 Cl    0.01103    0.00678   -0.00974
 62 Cl    0.00269   -0.00377    0.01225
 63 Cl   -0.00805   -0.00754   -0.02046
 64 Cl    0.00468   -0.00815   -0.00017
 65 Cl   -0.00819   -0.00925    0.05049
 66 Cl    0.00620   -0.00593   -0.00097
 67 Cl    0.00591   -0.01660   -0.00947

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.854746   -0.011911   10.087293    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.213984    2.322659    9.932344    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.283047    0.024850   10.077098    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.589525    2.365477    9.913397    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880388    3.099866   12.075485    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.552045    0.844229   12.124362    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.473060    3.060345   12.127263    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.191464    0.818565   12.129301    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.484327    1.582614   14.294167    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.792365    3.842095   14.276801    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.864435    1.584687   14.266298    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.176281    3.844430   14.275030    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.847826    0.080849   16.417967    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.162609    2.337666   16.427088    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.239502    0.078913   16.424575    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.541223    2.347833   16.431688    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.835434    3.129354   18.568206    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.521260    0.858026   18.561601    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.456131    3.111748   18.582225    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.147277    0.822957   18.567951    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.464589    1.582695   20.695980    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.780969    3.843969   20.704188    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.804209    1.580928   20.617775    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.110682    3.888647   20.725449    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.427865    4.580533   10.090102    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.378242    4.361034    6.531746    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.161426    5.352635   12.153389    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.783776    5.346980   12.157152    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.086101    6.116002   14.293834    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.480695    6.121938   14.282063    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.463678    4.610000   16.415216    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.843573    4.610473   16.404540    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.149241    5.356186   18.541229    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.792404    5.366808   18.544541    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.104934    6.064618   20.685411    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.446463    6.173531   20.589086    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.494068   -0.027746   10.044864    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.817556    2.305700   10.044573    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.114595    3.063130   12.136971    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.792695    0.808399   12.169797    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.097695    1.583486   14.297323    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.412060    3.837841   14.264450    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.473281    0.080934   16.419485    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.778150    2.351663   16.431928    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.084221    3.136603   18.599645    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.770052    0.865651   18.566676    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.081546    1.644811   20.677979    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.167792    3.187947   24.290473    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.091813    4.597073   10.114060    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.420496    5.353270   12.172983    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.720856    6.112323   14.290548    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.088340    4.603831   16.413395    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.387497    5.364518   18.535803    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.718084    6.126547   20.586488    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.903332    1.950944   22.955102    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.110416    4.047594    7.890892    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.212573    4.373905   25.721457    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.765877   -0.068822    4.986230    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.556313    5.846057    5.015623    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.899317    0.073855   25.676893    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.960848    5.103318   22.526517    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.862876    0.637720    8.218261    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.224691    4.589211    4.736943    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.639336   -1.232740   22.436926    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.944991    2.235212   22.500737    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.054873    3.983292    8.176770    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.130651    1.130934    8.151695    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.672284    5.983425   25.758307    ( 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 16:50:22 -4598.670533  -2.30
iter:   2 16:51:08 -4599.315394  -2.93  -2.50
iter:   3 16:51:58 -4598.715371  -3.25  -2.29
iter:   4 16:52:52 -4598.476016  -4.08  -2.62
iter:   5 16:53:38 -4598.399327c -4.29  -2.86
iter:   6 16:54:21 -4598.418636c -4.29  -2.93
iter:   7 16:55:11 -4598.364772c -4.28  -2.92
iter:   8 16:56:01 -4598.446519c -4.23  -3.00
iter:   9 16:56:50 -4598.392595c -5.00  -3.13
iter:  10 16:57:40 -4598.381004c -5.30  -3.40
iter:  11 16:58:29 -4598.412808c -4.80  -3.27
iter:  12 16:59:46 -4598.403583c -5.48  -3.28
iter:  13 17:00:32 -4598.380159c -5.29  -3.35
iter:  14 17:01:16 -4598.379953c -6.00  -3.85
iter:  15 17:01:59 -4598.381661c -6.57  -3.83
iter:  16 17:02:51 -4598.383244c -6.25  -4.00
iter:  17 17:03:37 -4598.383490c -6.67  -4.06c
iter:  18 17:04:24 -4598.383006c -7.12  -4.15c
iter:  19 17:05:16 -4598.383818c -7.62c -4.42c

Converged after 19 iterations.

Dipole moment: (22.594159, 0.977803, 0.123459) |e|*Ang

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

Kinetic:       +504.903112
Potential:     -538.394769
External:        +0.000000
XC:            -4563.826340
Entropy (-ST):   -0.680716
Local:           -0.725464
--------------------------
Free energy:   -4598.724176
Extrapolated:  -4598.383818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49545    1.42534
  0   345      0.61856    0.84002
  0   346      0.67368    0.58885
  0   347      0.83184    0.15807

  1   344      0.32055    1.86892
  1   345      0.34580    1.83439
  1   346      0.36317    1.80602
  1   347      0.49419    1.43047


Fermi level: 0.58628

No gap

Forces in eV/Ang:
  0 Cu    0.00491    0.01614    0.02452
  1 Cu   -0.00083   -0.02130    0.02189
  2 Cu   -0.03223    0.03638   -0.01588
  3 Cu    0.00231   -0.02264   -0.00546
  4 Cu    0.00190   -0.00890    0.01685
  5 Cu    0.01308    0.00823   -0.01007
  6 Cu    0.00343    0.00918   -0.00468
  7 Cu    0.00106    0.01237   -0.01787
  8 Cu   -0.01067   -0.00235   -0.00770
  9 Cu   -0.01769    0.01003   -0.00847
 10 Cu    0.00522   -0.02127   -0.00950
 11 Cu   -0.00346   -0.00200   -0.01013
 12 Cu   -0.02459   -0.01197    0.02116
 13 Cu   -0.01052    0.02373   -0.00225
 14 Cu   -0.02404    0.00211    0.01084
 15 Cu   -0.00172   -0.00065   -0.01290
 16 Cu    0.00321    0.00852    0.02507
 17 Cu    0.02210    0.01603   -0.02865
 18 Cu    0.01104    0.00404    0.02205
 19 Cu    0.01816   -0.01099   -0.02915
 20 Cu    0.00174   -0.00464    0.01278
 21 Cu    0.01109   -0.00461   -0.00431
 22 Cu   -0.03416    0.00525    0.01696
 23 Cu   -0.01353    0.00109    0.00759
 24 Cu    0.04716   -0.02290    0.00122
 25 Cu   -0.09014    0.03832   -0.20421
 26 Cu   -0.00297   -0.00090    0.00248
 27 Cu   -0.00093   -0.01059   -0.02907
 28 Cu    0.01131    0.01562    0.00070
 29 Cu    0.02149    0.00061   -0.01720
 30 Cu    0.02947    0.00421    0.01607
 31 Cu    0.03357   -0.02503   -0.01143
 32 Cu   -0.01088   -0.02441   -0.00957
 33 Cu   -0.00178    0.00441    0.01225
 34 Cu   -0.02032   -0.00731    0.00168
 35 Cu    0.01375    0.01297    0.01886
 36 Cu    0.02360    0.06034   -0.00338
 37 Cu   -0.01587   -0.01423   -0.01799
 38 Cu    0.01558   -0.00394    0.02565
 39 Cu   -0.00710   -0.00491    0.01143
 40 Cu    0.00082   -0.00732   -0.01706
 41 Cu   -0.00506    0.00999    0.00816
 42 Cu    0.00245    0.01880    0.01317
 43 Cu   -0.00170   -0.01677    0.00268
 44 Cu    0.00849   -0.00610    0.00872
 45 Cu   -0.00271   -0.01153    0.03233
 46 Cu    0.02226   -0.01658    0.03250
 47 Cu   -0.00185    0.00246    0.01303
 48 Cu   -0.04031   -0.00871    0.02734
 49 Cu   -0.01071   -0.00549   -0.02524
 50 Cu   -0.01524    0.01454    0.02089
 51 Cu   -0.01517    0.00127   -0.00830
 52 Cu   -0.01556   -0.01830   -0.01564
 53 Cu    0.01780    0.01930    0.03348
 54 Cl    0.01689    0.00969   -0.02037
 55 Cl    0.04968    0.01467    0.00441
 56 Cl   -0.02443   -0.02952   -0.02469
 57 Cl    0.00575    0.00274    0.01578
 58 Cl   -0.00094   -0.02168    0.00699
 59 Cl    0.01247    0.02272    0.03741
 60 Cl   -0.01096   -0.00584    0.00228
 61 Cl    0.02010    0.02086    0.01146
 62 Cl    0.13342   -0.03012    0.18018
 63 Cl    0.00977    0.01404   -0.06742
 64 Cl    0.01340   -0.00873   -0.02418
 65 Cl   -0.00694   -0.00512    0.03687
 66 Cl   -0.00011   -0.01716    0.00474
 67 Cl    0.00109   -0.01670   -0.00850

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.853716   -0.013788   10.090959    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.212444    2.320271    9.930924    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279415    0.024838   10.075917    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.587038    2.361586    9.913360    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879468    3.098124   12.077362    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.553490    0.842520   12.124976    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.474683    3.060293   12.126710    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192378    0.821272   12.128876    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.485277    1.582744   14.293282    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.792537    3.842405   14.278408    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.864849    1.582694   14.267298    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.177941    3.843957   14.272612    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.848290    0.079514   16.419669    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.164222    2.338468   16.426324    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.238201    0.078409   16.425887    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.542272    2.347519   16.431867    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.837948    3.129811   18.569655    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.523770    0.857459   18.558768    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.459287    3.110894   18.586150    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.150151    0.822406   18.566254    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.462360    1.581717   20.702444    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.780941    3.843913   20.709557    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.800873    1.582801   20.616890    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.112010    3.890810   20.723830    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.433534    4.578508   10.091345    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.337472    4.341611    6.527865    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.162088    5.351520   12.152294    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.785972    5.346824   12.157988    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.090255    6.116537   14.294611    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.483808    6.120469   14.283131    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.467313    4.609275   16.418076    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.847342    4.607101   16.403247    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.148010    5.354888   18.540753    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.792811    5.365090   18.547042    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.099072    6.065988   20.684945    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.446538    6.174774   20.589493    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.494046   -0.021812   10.046949    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.816479    2.306111   10.045741    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.116404    3.062988   12.140012    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.795315    0.807830   12.172497    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.099235    1.582641   14.297046    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.412361    3.838769   14.264738    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.475582    0.080478   16.421617    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.778948    2.347988   16.434592    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.086525    3.134688   18.602238    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.770497    0.864211   18.573877    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.081527    1.644131   20.678269    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.158653    3.200438   24.284936    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.092103    4.594785   10.115973    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.421514    5.354285   12.169011    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.721648    6.111490   14.291536    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.089414    4.601732   16.415158    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.386921    5.362793   18.537269    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.720777    6.126393   20.589206    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.896268    1.966513   22.949050    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.074009    4.041303    7.899276    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.215168    4.374784   25.713428    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.775203   -0.085652    4.978379    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.573420    5.849283    4.989956    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.897018    0.070142   25.706375    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.963419    5.112889   22.530979    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.858837    0.643662    8.218480    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.247014    4.586575    4.707420    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.635843   -1.197292   22.441888    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.939821    2.246629   22.498297    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.039663    3.979110    8.167298    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.114824    1.123194    8.151443    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.668796    5.977719   25.770252    ( 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 17:06:28 -4598.400726  -3.00
iter:   2 17:07:14 -4598.601666  -3.58  -2.84
iter:   3 17:07:58 -4598.452659c -4.08  -2.74
iter:   4 17:08:42 -4598.409517c -5.01  -3.01
iter:   5 17:09:26 -4598.396195c -5.11  -3.22
iter:   6 17:10:12 -4598.372278c -4.32  -3.32
iter:   7 17:10:54 -4598.419560c -4.38  -2.93
iter:   8 17:11:40 -4598.396425c -5.14  -3.25
iter:   9 17:12:25 -4598.374836c -5.08  -3.45
iter:  10 17:13:10 -4598.381390c -5.62  -3.46
iter:  11 17:13:56 -4598.379592c -5.86  -3.53
iter:  12 17:14:42 -4598.385908c -6.06  -3.66
iter:  13 17:15:30 -4598.383738c -6.18  -4.01c
iter:  14 17:16:15 -4598.385750c -7.15  -4.10c
iter:  15 17:17:02 -4598.384600c -6.74  -4.19c
iter:  16 17:17:59 -4598.385272c -6.87  -4.18c
iter:  17 17:18:52 -4598.386196c -6.95  -4.21c
iter:  18 17:19:47 -4598.385669c -7.83c -4.59c

Converged after 18 iterations.

Dipole moment: (23.147150, 2.472178, 0.129046) |e|*Ang

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

Kinetic:       +505.161771
Potential:     -538.611376
External:        +0.000000
XC:            -4563.868651
Entropy (-ST):   -0.681596
Local:           -0.726615
--------------------------
Free energy:   -4598.726467
Extrapolated:  -4598.385669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49701    1.42260
  0   345      0.61874    0.84352
  0   346      0.67398    0.59137
  0   347      0.83209    0.15901

  1   344      0.32429    1.86541
  1   345      0.34376    1.83880
  1   346      0.36411    1.80596
  1   347      0.49548    1.42889


Fermi level: 0.58718

No gap

Forces in eV/Ang:
  0 Cu    0.00812    0.01499    0.01524
  1 Cu   -0.00254   -0.00692    0.01041
  2 Cu   -0.01641    0.01842   -0.00963
  3 Cu    0.00679   -0.00859   -0.01266
  4 Cu    0.00624   -0.00335    0.00641
  5 Cu    0.00292    0.00766   -0.00824
  6 Cu    0.00193    0.00562    0.00003
  7 Cu    0.00243    0.00394   -0.00951
  8 Cu   -0.00793   -0.00311   -0.00004
  9 Cu   -0.01052    0.00394   -0.00875
 10 Cu    0.00833   -0.01415   -0.00832
 11 Cu   -0.00599   -0.00203   -0.00244
 12 Cu   -0.01909   -0.00994    0.01334
 13 Cu   -0.00896    0.01695    0.00097
 14 Cu   -0.01157   -0.00293    0.00685
 15 Cu   -0.00185   -0.00205   -0.01464
 16 Cu   -0.00156    0.00222    0.01481
 17 Cu    0.01442    0.01229   -0.01430
 18 Cu    0.00750   -0.00089    0.01800
 19 Cu    0.01093   -0.00363   -0.01294
 20 Cu    0.00449   -0.00182    0.00004
 21 Cu    0.00899   -0.00651   -0.00228
 22 Cu   -0.02370    0.00386    0.01242
 23 Cu   -0.01101   -0.00097    0.00582
 24 Cu    0.02655   -0.01186    0.00490
 25 Cu    0.00139    0.03675   -0.10183
 26 Cu   -0.00097    0.00301    0.00449
 27 Cu   -0.00210   -0.01233   -0.01665
 28 Cu    0.00189    0.01220   -0.00283
 29 Cu    0.01088    0.00325   -0.01884
 30 Cu    0.01775    0.00145    0.00837
 31 Cu    0.02108   -0.01260   -0.00661
 32 Cu   -0.00202   -0.01462   -0.00401
 33 Cu   -0.00155    0.00462    0.00840
 34 Cu   -0.00380   -0.00548    0.00085
 35 Cu    0.00825    0.00902    0.01600
 36 Cu    0.01314    0.04310   -0.00796
 37 Cu   -0.01650   -0.00965   -0.01319
 38 Cu    0.00963   -0.00770    0.01707
 39 Cu   -0.01057   -0.00135    0.00423
 40 Cu   -0.00087   -0.00577   -0.00806
 41 Cu   -0.00241    0.00612    0.00662
 42 Cu   -0.00362    0.01095    0.00796
 43 Cu    0.00078   -0.00416   -0.00205
 44 Cu    0.00373   -0.00080    0.00851
 45 Cu    0.00007   -0.00758    0.01018
 46 Cu    0.02089   -0.01456    0.01563
 47 Cu    0.00686   -0.00608    0.00810
 48 Cu   -0.02236   -0.00488    0.00129
 49 Cu   -0.00618   -0.00768   -0.00609
 50 Cu   -0.00950    0.01449    0.01430
 51 Cu   -0.01004    0.00544   -0.01184
 52 Cu   -0.00782   -0.01675   -0.01094
 53 Cu    0.00744    0.01371    0.02030
 54 Cl    0.00002   -0.01228   -0.00713
 55 Cl   -0.01514    0.03286   -0.06164
 56 Cl   -0.01402   -0.01546   -0.00856
 57 Cl   -0.04788    0.02202    0.01293
 58 Cl   -0.02704   -0.00095   -0.01958
 59 Cl   -0.00058    0.02341    0.05480
 60 Cl   -0.01175   -0.01294   -0.00201
 61 Cl    0.01421    0.01616   -0.00842
 62 Cl    0.03819   -0.01378    0.06585
 63 Cl   -0.00585   -0.00459   -0.04892
 64 Cl    0.00863   -0.01483   -0.01069
 65 Cl   -0.02646   -0.01862    0.06242
 66 Cl    0.00877   -0.01029    0.00013
 67 Cl    0.01267   -0.02627   -0.00335

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.854038   -0.007735   10.086979    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.215386    2.321082    9.933428    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.282746    0.029795   10.081968    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.592057    2.369686    9.907666    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881672    3.101735   12.073634    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.552842    0.848269   12.123719    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.473382    3.062544   12.126538    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.191682    0.819055   12.127134    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.481896    1.582010   14.295179    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.790058    3.841838   14.275253    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.864768    1.583368   14.264243    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.174810    3.843771   14.274954    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.845576    0.078428   16.416813    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.160003    2.337721   16.427659    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.237878    0.077576   16.426724    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.539993    2.347084   16.429551    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.834683    3.131001   18.568885    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.523264    0.860758   18.559051    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.454629    3.112381   18.584554    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.148623    0.823391   18.566372    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.467390    1.584125   20.697662    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.780518    3.844732   20.702792    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.803179    1.583551   20.617163    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.107322    3.888412   20.728068    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.427312    4.579610   10.085962    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.408040    4.390607    6.512535    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.161607    5.353621   12.154481    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.781568    5.347856   12.153842    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.085295    6.116671   14.291448    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.480176    6.121954   14.279834    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.462867    4.608101   16.416127    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.843629    4.608659   16.404549    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.147796    5.356174   18.541824    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.790702    5.369462   18.544075    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.105022    6.064861   20.686192    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.447704    6.176582   20.591073    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.495279   -0.025237   10.043167    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.816681    2.304404   10.044195    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.115858    3.063826   12.138506    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.790770    0.809158   12.172806    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.096253    1.582188   14.298424    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.411530    3.838011   14.264455    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.472408    0.080606   16.420955    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.776933    2.350589   16.432674    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.083842    3.139196   18.599271    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.770344    0.866341   18.569135    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.086111    1.647440   20.678284    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.168994    3.173726   24.302902    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.085698    4.598091   10.113450    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.419602    5.353538   12.171905    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.718946    6.112866   14.292766    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.085748    4.603687   16.410622    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.385915    5.364007   18.534762    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.718154    6.128164   20.589670    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.909655    1.939151   22.959763    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.125140    4.047462    7.883266    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.210191    4.368335   25.729309    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.755344   -0.057657    4.994548    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.539799    5.844894    5.010491    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.901813    0.077310   25.667025    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.957534    5.097074   22.523851    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.871441    0.628208    8.218272    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.219617    4.579058    4.743713    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.639011   -1.248729   22.429435    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.956912    2.223150   22.500420    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.062085    3.989137    8.186797    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.139969    1.131057    8.149613    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.674218    5.987883   25.764355    ( 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 17:21:09 -4598.448801  -2.59
iter:   2 17:22:02 -4598.706678  -3.37  -2.76
iter:   3 17:22:57 -4598.517985c -3.74  -2.53
iter:   4 17:23:49 -4598.411895c -4.55  -2.82
iter:   5 17:24:44 -4598.373992c -4.58  -3.09
iter:   6 17:25:36 -4598.415649c -4.51  -3.13
iter:   7 17:26:30 -4598.390076c -5.08  -3.15
iter:   8 17:27:23 -4598.389223c -5.60  -3.48
iter:   9 17:28:17 -4598.391764c -5.47  -3.44
iter:  10 17:29:10 -4598.390740c -5.38  -3.52
iter:  11 17:30:02 -4598.386729c -6.11  -3.55
iter:  12 17:30:56 -4598.395647c -5.62  -3.89
iter:  13 17:31:50 -4598.388308c -6.46  -3.86
iter:  14 17:32:43 -4598.391778c -6.52  -4.18c
iter:  15 17:33:36 -4598.390850c -7.08  -4.16c
iter:  16 17:34:24 -4598.389585c -7.23  -4.33c
iter:  17 17:35:18 -4598.389561c -7.78c -4.48c

Converged after 17 iterations.

Dipole moment: (22.157366, -0.352726, 0.114084) |e|*Ang

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

Kinetic:       +504.894299
Potential:     -538.406394
External:        +0.000000
XC:            -4563.815075
Entropy (-ST):   -0.680924
Local:           -0.721929
--------------------------
Free energy:   -4598.730023
Extrapolated:  -4598.389561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49721    1.43099
  0   345      0.62155    0.84080
  0   346      0.67770    0.58526
  0   347      0.83414    0.15930

  1   344      0.31992    1.87348
  1   345      0.35271    1.82858
  1   346      0.36602    1.80654
  1   347      0.49798    1.42786


Fermi level: 0.58943

No gap

Forces in eV/Ang:
  0 Cu   -0.00154    0.00894    0.01463
  1 Cu   -0.00030   -0.01415    0.01541
  2 Cu   -0.01683    0.02064   -0.01295
  3 Cu   -0.00365   -0.03302    0.01449
  4 Cu   -0.00168   -0.01109    0.02211
  5 Cu    0.00940    0.00140   -0.00755
  6 Cu    0.00360    0.00216   -0.00714
  7 Cu    0.00274    0.01236   -0.00939
  8 Cu   -0.00623    0.00407   -0.01004
  9 Cu   -0.01246    0.00959   -0.00526
 10 Cu   -0.00188   -0.01427   -0.00361
 11 Cu   -0.00099    0.00148   -0.01013
 12 Cu   -0.01874   -0.00053    0.01813
 13 Cu   -0.00545    0.01734   -0.00342
 14 Cu   -0.02057    0.00356    0.00441
 15 Cu   -0.00178    0.00202   -0.00672
 16 Cu    0.00358    0.00379    0.02498
 17 Cu    0.01166    0.00555   -0.01386
 18 Cu    0.01419    0.00415    0.01689
 19 Cu    0.01343   -0.00871   -0.01389
 20 Cu    0.00273   -0.01029    0.00334
 21 Cu    0.01483   -0.00826   -0.01158
 22 Cu   -0.01557    0.00001    0.02063
 23 Cu   -0.00481    0.00704    0.00633
 24 Cu    0.03640   -0.01065    0.00019
 25 Cu   -0.05519    0.00928   -0.14937
 26 Cu   -0.00510    0.00091   -0.00522
 27 Cu    0.00403   -0.00752   -0.01752
 28 Cu    0.01014    0.00981    0.00515
 29 Cu    0.01730   -0.00107   -0.00529
 30 Cu    0.02642    0.00795    0.01104
 31 Cu    0.02523   -0.01906   -0.00952
 32 Cu   -0.00471   -0.01651    0.00281
 33 Cu   -0.00148   -0.00204    0.01706
 34 Cu   -0.02708    0.00040   -0.01550
 35 Cu    0.00475    0.01211   -0.00048
 36 Cu    0.01675    0.04517    0.00056
 37 Cu   -0.01002   -0.00806   -0.01016
 38 Cu    0.00790   -0.00398    0.01418
 39 Cu   -0.00110   -0.00210    0.00510
 40 Cu    0.00339   -0.00178   -0.01874
 41 Cu   -0.00646    0.00665    0.00463
 42 Cu   -0.00049    0.01712    0.00744
 43 Cu   -0.00313   -0.01481    0.00361
 44 Cu    0.00413   -0.01556    0.00800
 45 Cu    0.00137   -0.01207    0.03674
 46 Cu    0.00413   -0.01697    0.03930
 47 Cu   -0.00196    0.00369    0.00550
 48 Cu   -0.03903   -0.00005    0.04547
 49 Cu   -0.01034   -0.00276   -0.02521
 50 Cu   -0.01035    0.00804    0.01441
 51 Cu   -0.00613   -0.00088   -0.00005
 52 Cu   -0.00913   -0.00939   -0.00739
 53 Cu    0.03416    0.02688    0.00161
 54 Cl    0.00744    0.01555   -0.03700
 55 Cl    0.03111    0.02331   -0.00026
 56 Cl   -0.02185   -0.02203   -0.02867
 57 Cl    0.02165   -0.00731    0.00848
 58 Cl   -0.00896   -0.01203    0.00952
 59 Cl    0.00845    0.02577    0.03905
 60 Cl   -0.00971   -0.00698    0.02629
 61 Cl    0.01442    0.04046   -0.00766
 62 Cl    0.09162   -0.00888    0.10770
 63 Cl    0.00103    0.00475   -0.01763
 64 Cl   -0.00443   -0.00498   -0.02101
 65 Cl    0.00793    0.00417   -0.01737
 66 Cl   -0.00061   -0.01462   -0.00310
 67 Cl    0.00798   -0.02160   -0.01930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.854353   -0.006533   10.090309    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.213466    2.319723    9.931607    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279970    0.031177   10.082719    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.591348    2.365921    9.905841    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881823    3.100610   12.074053    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.553550    0.848449   12.123760    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.474108    3.062594   12.125587    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192212    0.820803   12.125731    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.481261    1.581833   14.295591    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.788767    3.841848   14.274815    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.865561    1.581072   14.263869    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.174516    3.842916   14.273505    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.844406    0.077114   16.418677    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.160043    2.339734   16.427926    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.236713    0.076651   16.428474    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.540425    2.347137   16.428269    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.835887    3.131411   18.571322    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.526427    0.861994   18.557004    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.457537    3.112300   18.588306    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.151585    0.823561   18.564468    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.467465    1.582039   20.699442    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.781492    3.842954   20.705792    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.800239    1.584459   20.617966    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.106946    3.888671   20.727788    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.431986    4.578075   10.084638    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.391502    4.385274    6.505250    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.161885    5.353530   12.154756    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.782437    5.345983   12.152081    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.086935    6.117616   14.291121    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.482463    6.121073   14.278778    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.466356    4.607929   16.418131    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.847251    4.606141   16.403521    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.147276    5.354638   18.542444    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.790566    5.369303   18.546633    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.101115    6.064771   20.684788    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.447589    6.177208   20.591619    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.496053   -0.017235   10.044177    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.815541    2.303691   10.043449    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.117663    3.062747   12.140526    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.790531    0.808897   12.175432    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.096716    1.581015   14.298669    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.411331    3.838733   14.264980    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.473079    0.081454   16.423075    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.777578    2.348919   16.434700    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.085583    3.138747   18.602383    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.771989    0.864760   18.573673    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.088914    1.645042   20.680248    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.164068    3.180572   24.299977    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.083793    4.597269   10.114563    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.419614    5.353180   12.169039    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.718393    6.113447   14.295375    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.085485    4.603538   16.410031    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.385510    5.362032   18.534304    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.720731    6.128888   20.592010    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.905645    1.946699   22.956581    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.107703    4.048778    7.884550    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.210894    4.367866   25.724906    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.762771   -0.064880    4.993996    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.547540    5.842487    4.997925    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.902593    0.078522   25.688214    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.957121    5.100517   22.527119    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.872425    0.634515    8.217623    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.235307    4.578930    4.732745    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.635775   -1.230135   22.430028    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.955137    2.228403   22.498404    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.053037    3.985163    8.184791    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.133503    1.123861    8.147553    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.671662    5.982045   25.767225    ( 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 17:36:41 -4598.415931  -3.39
iter:   2 17:37:36 -4598.700340  -3.45  -2.82
iter:   3 17:38:30 -4598.488184c -3.89  -2.67
iter:   4 17:39:20 -4598.421285c -4.74  -2.97
iter:   5 17:40:08 -4598.415069c -5.43  -3.26
iter:   6 17:40:55 -4598.382241c -4.69  -3.36
iter:   7 17:41:51 -4598.396196c -5.55  -3.26
iter:   8 17:42:47 -4598.383389c -5.25  -3.55
iter:   9 17:43:36 -4598.393429c -5.62  -3.52
iter:  10 17:44:30 -4598.390781c -6.38  -3.64
iter:  11 17:45:21 -4598.396841c -6.30  -3.89
iter:  12 17:46:12 -4598.393310c -6.52  -3.91
iter:  13 17:47:00 -4598.394225c -6.17  -3.88
iter:  14 17:47:47 -4598.393634c -7.08  -4.37c
iter:  15 17:48:39 -4598.393583c -7.09  -4.26c
iter:  16 17:49:27 -4598.393380c -7.65c -4.56c

Converged after 16 iterations.

Dipole moment: (22.208152, -0.133364, 0.111857) |e|*Ang

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

Kinetic:       +505.231205
Potential:     -538.690225
External:        +0.000000
XC:            -4563.872616
Entropy (-ST):   -0.681084
Local:           -0.721202
--------------------------
Free energy:   -4598.733922
Extrapolated:  -4598.393380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49852    1.43106
  0   345      0.62261    0.84209
  0   346      0.67933    0.58403
  0   347      0.83484    0.16023

  1   344      0.32181    1.87281
  1   345      0.35323    1.82986
  1   346      0.36691    1.80731
  1   347      0.49962    1.42659


Fermi level: 0.59076

No gap

Forces in eV/Ang:
  0 Cu   -0.00559    0.00221   -0.00048
  1 Cu    0.00187   -0.00137    0.00807
  2 Cu    0.00052    0.00087   -0.01018
  3 Cu   -0.00572   -0.01694    0.01400
  4 Cu   -0.00259   -0.00554    0.01428
  5 Cu    0.00373   -0.00649   -0.00440
  6 Cu    0.00218    0.00040   -0.00832
  7 Cu    0.00199    0.00537    0.00346
  8 Cu   -0.00203    0.00751   -0.00804
  9 Cu   -0.00351    0.00493   -0.00119
 10 Cu   -0.00555   -0.00361    0.00189
 11 Cu    0.00181    0.00631   -0.00603
 12 Cu   -0.00896    0.00710    0.00640
 13 Cu   -0.00116    0.00656   -0.00178
 14 Cu   -0.01046    0.00345   -0.00057
 15 Cu   -0.00280    0.00282    0.00028
 16 Cu    0.00200   -0.00068    0.01359
 17 Cu    0.00016   -0.00240   -0.00108
 18 Cu    0.00816   -0.00136    0.00576
 19 Cu    0.00425   -0.00472    0.00124
 20 Cu   -0.00168   -0.00387    0.00082
 21 Cu    0.00913   -0.00240   -0.00290
 22 Cu    0.00217   -0.00343    0.01160
 23 Cu    0.00216    0.00919    0.00789
 24 Cu    0.01265    0.00161    0.00988
 25 Cu    0.05749    0.00284   -0.01584
 26 Cu   -0.00412    0.00106   -0.01049
 27 Cu    0.00120    0.00139    0.00091
 28 Cu    0.00584    0.00330    0.00265
 29 Cu    0.00551   -0.00105    0.00137
 30 Cu    0.01157    0.00484    0.00349
 31 Cu    0.00835   -0.00712   -0.00204
 32 Cu    0.00013   -0.00801    0.00130
 33 Cu    0.00350   -0.00502    0.00759
 34 Cu   -0.01517    0.00318   -0.01791
 35 Cu    0.00611    0.00261    0.00278
 36 Cu    0.00235    0.01454   -0.00470
 37 Cu   -0.00694    0.00626   -0.00069
 38 Cu   -0.00042   -0.00295    0.00308
 39 Cu    0.00430   -0.00096   -0.00028
 40 Cu    0.00277    0.00237   -0.01462
 41 Cu   -0.00534    0.00299   -0.00013
 42 Cu   -0.00386    0.00806    0.00092
 43 Cu   -0.00254   -0.00794    0.00086
 44 Cu    0.00135   -0.01618    0.00103
 45 Cu    0.00260   -0.00562    0.02107
 46 Cu   -0.00851   -0.00728    0.01811
 47 Cu   -0.00249   -0.01548   -0.00383
 48 Cu   -0.01643    0.00505    0.02649
 49 Cu   -0.00341    0.00133   -0.01358
 50 Cu   -0.00526    0.00128    0.00110
 51 Cu    0.00281   -0.00272    0.00458
 52 Cu   -0.00193   -0.00191    0.00000
 53 Cu    0.02457    0.01606   -0.01391
 54 Cl    0.00689   -0.00117   -0.01131
 55 Cl   -0.00664    0.03399   -0.05061
 56 Cl   -0.01359   -0.01197   -0.01201
 57 Cl   -0.04644    0.01320    0.00014
 58 Cl   -0.02297    0.00642   -0.00527
 59 Cl   -0.00816    0.03055    0.05992
 60 Cl   -0.01196   -0.01218    0.01151
 61 Cl    0.00667    0.02721   -0.02108
 62 Cl   -0.02455    0.00086   -0.04725
 63 Cl   -0.00514   -0.01522   -0.00589
 64 Cl   -0.00284   -0.01394   -0.00741
 65 Cl   -0.01798   -0.01552    0.02249
 66 Cl    0.01057   -0.00660    0.00696
 67 Cl    0.02373   -0.03361   -0.00807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.854294   -0.003839   10.091947    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.213437    2.317798    9.931878    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279396    0.034942   10.084876    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.591474    2.362939    9.906483    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881285    3.099983   12.076532    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.554533    0.849543   12.123797    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.473832    3.063185   12.122890    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192227    0.822361   12.123439    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.478849    1.582424   14.293734    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.784852    3.843170   14.272324    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.865170    1.578379   14.263700    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.172708    3.842428   14.272089    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.840670    0.077855   16.421831    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.158525    2.343518   16.427844    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.232926    0.077857   16.430612    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.539367    2.348144   16.427180    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.835899    3.132612   18.576973    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.528427    0.864617   18.556790    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.458887    3.114636   18.589639    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.153165    0.824549   18.562151    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.469148    1.581283   20.695655    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.783815    3.841913   20.701889    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.798503    1.583711   20.621845    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.106289    3.889651   20.731030    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.435187    4.576646   10.082523    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.422337    4.396833    6.476647    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.160455    5.354438   12.155615    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.781919    5.345394   12.149164    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.087038    6.119412   14.290867    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.483884    6.121071   14.277933    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.469571    4.610110   16.419300    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.850454    4.603728   16.402612    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.146305    5.353787   18.543577    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.789409    5.370794   18.549195    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.098363    6.064039   20.681540    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.448704    6.178106   20.594865    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.498779   -0.010896   10.042721    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.813873    2.303270   10.039924    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.117603    3.061836   12.141221    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.788941    0.808693   12.176952    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.095779    1.580597   14.296742    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.408838    3.839797   14.265483    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.471973    0.084567   16.424823    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.776474    2.348216   16.434771    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.086408    3.137454   18.604004    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.772962    0.864360   18.579393    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.092108    1.643009   20.686923    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.162363    3.168635   24.310563    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.076356    4.597202   10.116932    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.417325    5.352737   12.165366    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.715760    6.114657   14.298494    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.083713    4.604315   16.408753    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.384408    5.361247   18.531816    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.725460    6.133213   20.593374    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.912215    1.935930   22.959649    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.122787    4.056176    7.875963    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.207660    4.361845   25.729810    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.755506   -0.056432    5.003456    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.533329    5.840040    5.001211    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.906905    0.084530   25.688012    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.955818    5.093983   22.528275    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.881813    0.642128    8.215532    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.228976    4.580286    4.733490    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.632871   -1.248593   22.421676    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.962334    2.221428   22.496733    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.064226    3.989731    8.193100    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.141095    1.120537    8.147065    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.672503    5.980061   25.759722    ( 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 17:50:50 -4598.402079  -3.19
iter:   2 17:51:50 -4598.465707  -4.06  -2.99
iter:   3 17:52:50 -4598.405761c -4.92  -3.07
iter:   4 17:53:37 -4598.394270c -4.97  -3.29
iter:   5 17:54:28 -4598.391734c -5.08  -3.25
iter:   6 17:55:14 -4598.420200c -5.03  -3.48
iter:   7 17:56:02 -4598.399169c -5.53  -3.46
iter:   8 17:56:49 -4598.397597c -5.99  -3.68
iter:   9 17:57:36 -4598.401755c -5.84  -3.75
iter:  10 17:58:22 -4598.396595c -6.15  -3.84
iter:  11 17:59:13 -4598.397634c -6.69  -3.99
iter:  12 18:00:03 -4598.398044c -6.08  -4.25c
iter:  13 18:00:56 -4598.397403c -7.40c -4.40c

Converged after 13 iterations.

Dipole moment: (21.702085, -1.569960, 0.103910) |e|*Ang

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

Kinetic:       +505.380351
Potential:     -538.834331
External:        +0.000000
XC:            -4563.879517
Entropy (-ST):   -0.680764
Local:           -0.723523
--------------------------
Free energy:   -4598.737785
Extrapolated:  -4598.397403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49954    1.43682
  0   345      0.62504    0.84215
  0   346      0.68294    0.57917
  0   347      0.83616    0.16190

  1   344      0.32118    1.87642
  1   345      0.35755    1.82690
  1   346      0.37071    1.80493
  1   347      0.50273    1.42387


Fermi level: 0.59320

No gap

Forces in eV/Ang:
  0 Cu   -0.00794   -0.00405   -0.01288
  1 Cu   -0.00535    0.01518    0.00140
  2 Cu    0.00970   -0.02187   -0.01052
  3 Cu   -0.00696    0.00812    0.00897
  4 Cu   -0.00345    0.00257    0.00474
  5 Cu   -0.00394   -0.01489   -0.00010
  6 Cu    0.00195    0.00225   -0.00474
  7 Cu    0.00237   -0.00492    0.01402
  8 Cu    0.00553    0.01110    0.00120
  9 Cu    0.01146   -0.00274    0.00792
 10 Cu   -0.00968    0.01247    0.00803
 11 Cu    0.00471    0.01483   -0.00202
 12 Cu    0.00668    0.01099   -0.01019
 13 Cu    0.00490   -0.00751    0.00260
 14 Cu    0.00305   -0.00070   -0.00479
 15 Cu   -0.00323    0.00387    0.00738
 16 Cu    0.00306   -0.00481   -0.00460
 17 Cu   -0.00962   -0.01393    0.01455
 18 Cu   -0.00077   -0.00903   -0.00621
 19 Cu   -0.00474    0.00042    0.01332
 20 Cu   -0.01219   -0.00057    0.01449
 21 Cu   -0.00013    0.00345    0.01709
 22 Cu    0.02152   -0.00224   -0.00571
 23 Cu    0.00788    0.00705    0.00976
 24 Cu   -0.01862    0.01448   -0.00781
 25 Cu    0.07464   -0.00802    0.05090
 26 Cu   -0.00187   -0.00189   -0.01929
 27 Cu   -0.00511    0.00979    0.02575
 28 Cu    0.00230   -0.00628    0.00116
 29 Cu   -0.01259   -0.00169    0.00715
 30 Cu   -0.00632   -0.00207   -0.00316
 31 Cu   -0.01206    0.00918    0.00744
 32 Cu    0.00755   -0.00062    0.00001
 33 Cu    0.00855   -0.00795   -0.00793
 34 Cu    0.01142    0.00845   -0.00971
 35 Cu    0.00815   -0.01021   -0.00741
 36 Cu   -0.01059   -0.02149   -0.01253
 37 Cu    0.00356    0.01538    0.00767
 38 Cu   -0.00464   -0.00202   -0.00494
 39 Cu    0.00985   -0.00223   -0.00855
 40 Cu    0.00186    0.00458   -0.00190
 41 Cu   -0.00063    0.00072   -0.00497
 42 Cu   -0.00585   -0.00524   -0.00461
 43 Cu   -0.00043   -0.00069    0.00174
 44 Cu    0.00142   -0.01260   -0.00891
 45 Cu    0.00718    0.00109   -0.00819
 46 Cu   -0.01720    0.00533   -0.01168
 47 Cu   -0.00617   -0.01687   -0.01712
 48 Cu    0.02636    0.00599   -0.00969
 49 Cu    0.00895    0.00632   -0.00026
 50 Cu    0.00366   -0.00698   -0.01445
 51 Cu    0.01321   -0.00385    0.00938
 52 Cu    0.00796    0.00354    0.00623
 53 Cu   -0.00963   -0.00704   -0.00374
 54 Cl   -0.01024    0.00927    0.02204
 55 Cl   -0.01843    0.02493   -0.03087
 56 Cl   -0.00644    0.00171   -0.00864
 57 Cl   -0.01690    0.00312   -0.00824
 58 Cl    0.01754   -0.01194    0.00335
 59 Cl   -0.00886    0.03207    0.05347
 60 Cl   -0.00744   -0.01744    0.00295
 61 Cl   -0.00388    0.01296   -0.02378
 62 Cl   -0.05368    0.00418   -0.09219
 63 Cl    0.00540   -0.00044   -0.01230
 64 Cl   -0.00043   -0.01042    0.01090
 65 Cl   -0.00409   -0.00157    0.03405
 66 Cl    0.01267   -0.00039    0.00392
 67 Cl    0.02231   -0.02720   -0.00908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.854934   -0.002719   10.091665    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.211621    2.320668    9.929882    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279853    0.033890   10.082544    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.589994    2.361331    9.907907    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880961    3.099690   12.077923    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.554654    0.848163   12.122952    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.473732    3.063329   12.122167    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192865    0.822597   12.124011    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.478880    1.583794   14.292906    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.785381    3.843391   14.272103    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.864656    1.578488   14.264612    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.173071    3.843915   14.272116    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.839794    0.078888   16.423092    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.158843    2.344168   16.428833    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.232021    0.078056   16.430227    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.539032    2.348441   16.427628    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.836965    3.131946   18.579174    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.528316    0.863459   18.559011    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.460730    3.113437   18.591857    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.153527    0.823867   18.562812    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.467672    1.580757   20.697753    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.786512    3.841499   20.706606    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.800084    1.583222   20.624004    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.108241    3.891708   20.733605    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.436353    4.577787   10.082336    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.421501    4.395632    6.463009    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.160100    5.355094   12.155146    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.782477    5.345505   12.150331    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.087446    6.119216   14.291500    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.484124    6.121006   14.278504    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.471121    4.609997   16.419983    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.851317    4.603476   16.402693    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.148158    5.352428   18.544648    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.790218    5.368929   18.549578    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.098250    6.063648   20.676212    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.450621    6.177688   20.596058    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.498553   -0.008869   10.040083    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.812044    2.304550   10.038150    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.117311    3.061433   12.139595    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.789454    0.808381   12.174784    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.096159    1.580837   14.294074    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.408475    3.839986   14.264770    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.471164    0.085708   16.424565    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.776786    2.347491   16.434789    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.087602    3.135229   18.604724    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.774029    0.863113   18.580122    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.090937    1.641543   20.689575    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.159799    3.168809   24.315376    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.077810    4.598058   10.115799    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.417507    5.353027   12.163537    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.714922    6.114988   14.297990    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.085041    4.603781   16.409307    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.386196    5.360641   18.530480    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.726338    6.134133   20.594054    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.908375    1.940399   22.961709    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.113075    4.060762    7.874754    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.208085    4.362215   25.731961    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.760873   -0.061142    4.998713    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.539140    5.833359    4.991365    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.908853    0.087869   25.711438    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.954980    5.094698   22.532940    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.882462    0.646527    8.211274    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.231367    4.580135    4.716345    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.628517   -1.243435   22.419727    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.959320    2.225604   22.497695    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.062102    3.986809    8.193290    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.141780    1.116084    8.146352    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.670576    5.973888   25.765620    ( 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 18:02:33 -4598.454812  -3.64
iter:   2 18:03:18 -4598.470781  -4.08  -3.10
iter:   3 18:04:11 -4598.423410c -4.40  -2.80
iter:   4 18:05:04 -4598.395624c -5.02  -3.31
iter:   5 18:05:52 -4598.406668c -5.69  -3.41
iter:   6 18:06:43 -4598.393022c -5.66  -3.66
iter:   7 18:07:29 -4598.392773c -6.08  -3.59
iter:   8 18:08:23 -4598.399037c -6.27  -3.78
iter:   9 18:09:10 -4598.400022c -6.63  -4.08c
iter:  10 18:09:57 -4598.400173c -6.42  -3.96
iter:  11 18:10:44 -4598.400790c -6.89  -4.01c
iter:  12 18:11:35 -4598.400417c -8.10c -4.32c

Converged after 12 iterations.

Dipole moment: (21.628967, -1.664582, 0.100123) |e|*Ang

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

Kinetic:       +505.000313
Potential:     -538.548647
External:        +0.000000
XC:            -4563.777677
Entropy (-ST):   -0.679147
Local:           -0.734831
--------------------------
Free energy:   -4598.739990
Extrapolated:  -4598.400417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49891    1.43817
  0   345      0.62560    0.83794
  0   346      0.68311    0.57725
  0   347      0.83610    0.16153

  1   344      0.31776    1.87998
  1   345      0.35604    1.82880
  1   346      0.36970    1.80616
  1   347      0.50235    1.42417


Fermi level: 0.59290

No gap

Forces in eV/Ang:
  0 Cu   -0.00808   -0.01010    0.00274
  1 Cu   -0.00436    0.00831    0.00667
  2 Cu   -0.00294   -0.01221   -0.01683
  3 Cu   -0.00261    0.01213    0.00481
  4 Cu   -0.00131   -0.00323    0.00407
  5 Cu   -0.00077   -0.00861    0.00589
  6 Cu    0.00181    0.00300   -0.00521
  7 Cu   -0.00044   -0.00230    0.01052
  8 Cu    0.00495    0.00625    0.00807
  9 Cu    0.00883   -0.00435    0.01430
 10 Cu   -0.00497    0.01197    0.00973
 11 Cu    0.00346    0.00646    0.00286
 12 Cu    0.00966    0.00493   -0.00874
 13 Cu    0.00335   -0.00749    0.00101
 14 Cu    0.00838   -0.00267   -0.00038
 15 Cu    0.00075   -0.00085    0.00873
 16 Cu    0.00296   -0.00545   -0.00755
 17 Cu   -0.00580   -0.00928    0.00747
 18 Cu   -0.00266   -0.00701   -0.00751
 19 Cu   -0.00488    0.00639    0.00848
 20 Cu   -0.00217    0.00383    0.00688
 21 Cu   -0.00455    0.00200    0.00787
 22 Cu    0.00346   -0.00221   -0.01378
 23 Cu    0.00666    0.00431    0.00370
 24 Cu   -0.01949    0.00946   -0.00641
 25 Cu    0.08199    0.00242    0.04925
 26 Cu    0.00237   -0.00595   -0.01462
 27 Cu   -0.00466    0.00823    0.01444
 28 Cu   -0.00276   -0.00060    0.00434
 29 Cu   -0.01245    0.00065    0.01297
 30 Cu   -0.01092   -0.00124   -0.00180
 31 Cu   -0.01081    0.01029    0.00882
 32 Cu    0.00472    0.00254   -0.00317
 33 Cu    0.00626   -0.00785   -0.00882
 34 Cu    0.01155    0.00827    0.00112
 35 Cu    0.00470   -0.01173    0.00425
 36 Cu   -0.00685   -0.01514   -0.01182
 37 Cu    0.00644    0.00822    0.00823
 38 Cu   -0.00612    0.00060    0.00262
 39 Cu    0.00441    0.00131   -0.00161
 40 Cu   -0.00165    0.00175    0.01619
 41 Cu    0.00209   -0.00017    0.00139
 42 Cu   -0.00358   -0.00815   -0.00293
 43 Cu   -0.00171    0.00251    0.00393
 44 Cu   -0.00248   -0.00401    0.00057
 45 Cu    0.00175    0.00705   -0.00808
 46 Cu   -0.00508    0.00626   -0.01611
 47 Cu   -0.00217   -0.02031   -0.02140
 48 Cu    0.01447    0.00650    0.00080
 49 Cu    0.00695    0.00883    0.00828
 50 Cu    0.00496   -0.00313   -0.00801
 51 Cu    0.00370    0.00091    0.00905
 52 Cu    0.00669    0.00277    0.01080
 53 Cu   -0.00417   -0.01079   -0.00782
 54 Cl    0.00795   -0.00562    0.00854
 55 Cl   -0.02039    0.03178   -0.04913
 56 Cl   -0.00924   -0.00130   -0.01383
 57 Cl   -0.03532    0.00130   -0.00920
 58 Cl   -0.01976    0.01071   -0.00029
 59 Cl   -0.00953    0.02340    0.05434
 60 Cl   -0.01439    0.00033   -0.01343
 61 Cl   -0.00078    0.01052    0.00242
 62 Cl   -0.03689   -0.00266   -0.04101
 63 Cl    0.00443   -0.01245   -0.00696
 64 Cl    0.00118   -0.01618    0.01519
 65 Cl   -0.00563   -0.01601    0.02671
 66 Cl    0.01398    0.01882   -0.00653
 67 Cl    0.02567   -0.02693    0.01011

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.855038    0.001032   10.088928    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.208548    2.329691    9.928826    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.281386    0.032248   10.074234    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588332    2.359524    9.913582    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880294    3.099324   12.082460    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.554755    0.845073   12.120400    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.472756    3.064933   12.118031    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193307    0.822279   12.125948    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.477854    1.588725   14.291066    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.785992    3.844096   14.270840    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.861863    1.580864   14.267436    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.172998    3.849342   14.273064    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.837002    0.082940   16.424572    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.158059    2.345714   16.431681    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.229508    0.079041   16.428471    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.536872    2.349820   16.429398    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.838108    3.129900   18.584628    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.526563    0.860007   18.564956    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.462900    3.110942   18.593917    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.152768    0.822892   18.564593    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.466548    1.580898   20.698149    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.792624    3.839859   20.714002    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.805626    1.579709   20.628360    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.112015    3.893510   20.743224    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.434284    4.582563   10.079040    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.466073    4.417841    6.435857    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.158161    5.356878   12.151372    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.781288    5.347587   12.152268    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.085852    6.119321   14.292610    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.481502    6.122028   14.280176    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.472648    4.610944   16.420055    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.850971    4.605172   16.404182    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.153341    5.348717   18.546270    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.792747    5.364530   18.548576    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.102057    6.062592   20.662439    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.457690    6.174172   20.598520    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.498324   -0.007066   10.031376    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.808879    2.309111   10.032563    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.115190    3.060297   12.135098    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.789386    0.808227   12.168497    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.095623    1.582050   14.288730    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.406705    3.840697   14.263336    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.466507    0.089011   16.422782    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.775791    2.347609   16.433228    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.088329    3.129537   18.604902    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.776786    0.861020   18.578095    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.088401    1.637193   20.695315    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.164817    3.156128   24.325065    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.078916    4.602869   10.115635    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.416920    5.354275   12.159972    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.711586    6.116385   14.295853    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.086745    4.603901   16.409946    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.390471    5.359452   18.526271    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.729901    6.135070   20.591058    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.909251    1.939062   22.968895    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.131794    4.088866    7.859244    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.203425    4.358373   25.741103    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.763193   -0.057362    4.987578    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.533137    5.813912    4.992917    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.919091    0.105051   25.756211    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.944367    5.085614   22.539452    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.889982    0.654196    8.200741    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.218556    4.578527    4.716656    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.621872   -1.265240   22.404382    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.956345    2.219523   22.502976    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.068414    3.979477    8.206159    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.163398    1.115452    8.143261    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.668871    5.961357   25.771038    ( 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 18:12:51 -4598.521190  -2.88
iter:   2 18:13:39 -4599.046809  -3.10  -2.63
iter:   3 18:14:26 -4598.612890  -3.57  -2.43
iter:   4 18:15:10 -4598.487952  -4.52  -2.80
iter:   5 18:15:57 -4598.440008c -4.80  -3.03
iter:   6 18:16:47 -4598.410795c -4.53  -3.14
iter:   7 18:17:41 -4598.407766c -5.50  -3.23
iter:   8 18:18:33 -4598.420393c -4.63  -3.34
iter:   9 18:19:23 -4598.423234c -5.22  -3.26
iter:  10 18:20:13 -4598.403965c -5.45  -3.50
iter:  11 18:20:56 -4598.406356c -6.51  -3.66
iter:  12 18:21:41 -4598.404756c -5.65  -3.75
iter:  13 18:22:27 -4598.407193c -5.80  -3.60
iter:  14 18:23:19 -4598.407140c -6.58  -3.87
iter:  15 18:24:06 -4598.405831c -6.83  -4.22c
iter:  16 18:24:57 -4598.406196c -7.35  -4.38c
iter:  17 18:26:00 -4598.405108c -7.39  -4.46c
iter:  18 18:26:48 -4598.405237c -7.40c -4.41c

Converged after 18 iterations.

Dipole moment: (21.002520, -3.695216, 0.099063) |e|*Ang

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

Kinetic:       +504.112630
Potential:     -537.870919
External:        +0.000000
XC:            -4563.573169
Entropy (-ST):   -0.680653
Local:           -0.733452
--------------------------
Free energy:   -4598.745563
Extrapolated:  -4598.405237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49400    1.44974
  0   345      0.62511    0.83049
  0   346      0.68193    0.57378
  0   347      0.83268    0.16360

  1   344      0.31093    1.88529
  1   345      0.35715    1.82383
  1   346      0.37442    1.79404
  1   347      0.49885    1.43019


Fermi level: 0.59087

No gap

Forces in eV/Ang:
  0 Cu   -0.00109   -0.00929    0.00380
  1 Cu   -0.00232   -0.01239    0.01404
  2 Cu   -0.02452    0.00904   -0.01471
  3 Cu    0.00268    0.00983    0.00579
  4 Cu   -0.00171   -0.00291   -0.00389
  5 Cu   -0.00354    0.00245    0.01004
  6 Cu    0.00245    0.00719   -0.00070
  7 Cu   -0.00192    0.00173   -0.00819
  8 Cu    0.00268   -0.00625    0.00055
  9 Cu    0.00388   -0.00136    0.01184
 10 Cu    0.00736    0.00688   -0.00144
 11 Cu    0.00118   -0.00966   -0.00421
 12 Cu    0.01191   -0.01134   -0.00823
 13 Cu    0.00170    0.00075   -0.00756
 14 Cu    0.01207   -0.00470    0.00498
 15 Cu    0.00612   -0.00638    0.00840
 16 Cu    0.00610   -0.00208   -0.01238
 17 Cu    0.01016   -0.00390   -0.00546
 18 Cu   -0.00320   -0.00062    0.00216
 19 Cu   -0.00142    0.00700   -0.01054
 20 Cu    0.00761    0.00521    0.01023
 21 Cu   -0.01333    0.00107   -0.00073
 22 Cu   -0.02325    0.00200   -0.02316
 23 Cu    0.00887   -0.00549   -0.00032
 24 Cu   -0.00670   -0.00581   -0.01911
 25 Cu   -0.03100    0.01569   -0.06978
 26 Cu    0.00334   -0.01282   -0.00908
 27 Cu   -0.00024    0.00152   -0.00470
 28 Cu   -0.00342    0.00838   -0.00165
 29 Cu   -0.00675    0.00230   -0.00088
 30 Cu   -0.01274   -0.00322   -0.00171
 31 Cu   -0.00456    0.00493   -0.00275
 32 Cu   -0.00308    0.00452   -0.00797
 33 Cu    0.00281   -0.00571   -0.01241
 34 Cu    0.01487    0.00537    0.02309
 35 Cu   -0.00355   -0.01428    0.01739
 36 Cu   -0.00050    0.00113   -0.01340
 37 Cu    0.00754   -0.00531   -0.00307
 38 Cu   -0.00266    0.00915    0.01559
 39 Cu   -0.00084    0.00483   -0.00426
 40 Cu   -0.00638   -0.00247    0.02617
 41 Cu    0.00622    0.00469    0.00149
 42 Cu    0.01051   -0.01444   -0.00201
 43 Cu    0.00095    0.00516    0.00192
 44 Cu   -0.00189    0.01654    0.01264
 45 Cu   -0.01445    0.00792   -0.00112
 46 Cu    0.01556    0.00732   -0.01455
 47 Cu   -0.00128   -0.00961   -0.01138
 48 Cu   -0.01110    0.00797    0.01221
 49 Cu    0.00589    0.00851    0.01336
 50 Cu    0.00718    0.00320   -0.01130
 51 Cu   -0.00740    0.00305    0.00013
 52 Cu    0.00176   -0.00137    0.00536
 53 Cu   -0.00487   -0.01308    0.00317
 54 Cl   -0.00843   -0.02123   -0.00877
 55 Cl    0.03777    0.00865    0.01412
 56 Cl   -0.01710   -0.00275   -0.01788
 57 Cl   -0.02937   -0.01207   -0.00300
 58 Cl   -0.02002    0.02686    0.00273
 59 Cl    0.00508    0.01007    0.03806
 60 Cl   -0.02296    0.00779   -0.01474
 61 Cl   -0.00978    0.01283    0.03760
 62 Cl    0.03881   -0.02067    0.03066
 63 Cl    0.01631   -0.00433    0.01750
 64 Cl    0.01463   -0.01778    0.02187
 65 Cl   -0.00323   -0.00773   -0.00473
 66 Cl    0.01914    0.01988   -0.00160
 67 Cl    0.01740   -0.01100    0.01371

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.854554    0.003443   10.088046    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.206807    2.332452    9.929002    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279660    0.032581   10.069653    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.587886    2.360233    9.913164    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880700    3.099388   12.082832    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.554239    0.844649   12.119103    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.473144    3.067410   12.115667    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193844    0.822383   12.125867    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.477259    1.590750   14.291614    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.787021    3.843814   14.271443    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.861687    1.582680   14.267742    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.173212    3.851572   14.272687    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.836703    0.082780   16.423301    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.157262    2.346447   16.433007    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.229690    0.077571   16.428528    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.535979    2.349936   16.429703    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.838820    3.128854   18.585063    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.527614    0.858418   18.565330    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.463551    3.108797   18.596810    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.153465    0.822753   18.565105    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.467346    1.581128   20.702006    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.793071    3.839223   20.718595    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.805338    1.579975   20.627145    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.111827    3.893006   20.747428    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.432586    4.584711   10.073137    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.486016    4.435723    6.410383    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.158074    5.356581   12.146945    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.779739    5.348371   12.152469    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.085175    6.120349   14.292108    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.479440    6.122541   14.279175    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.472511    4.609851   16.420419    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.850461    4.606196   16.404847    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.155086    5.346859   18.546568    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.794343    5.362650   18.548174    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.104498    6.064180   20.660675    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.460545    6.172330   20.599479    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.497542   -0.004309   10.027051    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.808844    2.311110   10.031841    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.115690    3.060232   12.135829    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.789353    0.808480   12.166826    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.094953    1.581719   14.289817    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.407384    3.841867   14.263173    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.465045    0.088325   16.422973    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.775514    2.347623   16.433851    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.088312    3.129299   18.606881    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.777713    0.860312   18.577485    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.089614    1.636971   20.696042    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.164541    3.146107   24.335645    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.076923    4.606616   10.118108    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.417827    5.355620   12.159631    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.710893    6.117523   14.294322    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.086994    4.604185   16.409814    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.391735    5.357887   18.526484    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.731417    6.134819   20.590011    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.910480    1.939159   22.972478    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.140892    4.102221    7.850925    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.199997    4.353670   25.748803    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.762237   -0.056901    4.981879    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.527233    5.805347    4.987785    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.924884    0.115147   25.786560    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.936423    5.081617   22.540876    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.893626    0.656158    8.198150    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.219728    4.569313    4.706070    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.623186   -1.273052   22.399631    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.958737    2.212437   22.506703    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.070329    3.979261    8.213243    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.173956    1.115344    8.141153    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.667835    5.956722   25.781051    ( 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 18:27:57 -4598.431380  -3.38
iter:   2 18:28:49 -4598.405205  -4.59  -3.27
iter:   3 18:29:43 -4598.417102c -5.18  -3.23
iter:   4 18:30:37 -4598.417594c -5.54  -3.39
iter:   5 18:31:24 -4598.400353c -5.30  -3.46
iter:   6 18:32:14 -4598.406710c -5.37  -3.52
iter:   7 18:33:01 -4598.410255c -5.83  -3.68
iter:   8 18:33:48 -4598.407640c -6.83  -3.80
iter:   9 18:34:34 -4598.409702c -5.72  -3.91
iter:  10 18:35:21 -4598.410140c -7.08  -4.04c
iter:  11 18:36:13 -4598.408441c -5.98  -4.15c
iter:  12 18:37:01 -4598.409100c -7.02  -4.34c
iter:  13 18:37:46 -4598.408815c -7.37  -4.44c
iter:  14 18:38:47 -4598.408653c -7.40  -4.58c
iter:  15 18:39:40 -4598.408976c -8.03c -4.79c

Converged after 15 iterations.

Dipole moment: (20.950167, -4.524630, 0.090970) |e|*Ang

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

Kinetic:       +503.652064
Potential:     -537.525706
External:        +0.000000
XC:            -4563.462073
Entropy (-ST):   -0.679640
Local:           -0.733441
--------------------------
Free energy:   -4598.748796
Extrapolated:  -4598.408976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49463    1.45493
  0   345      0.62810    0.82537
  0   346      0.68501    0.56910
  0   347      0.83426    0.16415

  1   344      0.30955    1.88883
  1   345      0.35877    1.82434
  1   346      0.37836    1.79032
  1   347      0.50091    1.42969


Fermi level: 0.59281

No gap

Forces in eV/Ang:
  0 Cu   -0.00664   -0.00646   -0.00080
  1 Cu    0.00198   -0.01353    0.01656
  2 Cu   -0.01272    0.00951    0.00034
  3 Cu    0.00150    0.00800    0.01537
  4 Cu   -0.00479   -0.00217   -0.00417
  5 Cu   -0.00504    0.00495    0.00933
  6 Cu    0.00096    0.00310    0.00061
  7 Cu   -0.00348    0.00474   -0.01011
  8 Cu    0.00291   -0.00936   -0.00512
  9 Cu   -0.00090    0.00493    0.00812
 10 Cu    0.00470    0.00162   -0.00390
 11 Cu    0.00130   -0.01287   -0.00518
 12 Cu    0.01035   -0.01033   -0.00381
 13 Cu    0.00363   -0.00091   -0.01184
 14 Cu    0.00851    0.00071    0.00436
 15 Cu    0.00722   -0.00646    0.01083
 16 Cu    0.00624    0.00160   -0.01112
 17 Cu    0.00651   -0.00441   -0.00659
 18 Cu   -0.00328    0.00577    0.00149
 19 Cu   -0.00021    0.00246   -0.01229
 20 Cu    0.00983    0.00186    0.00157
 21 Cu   -0.00587    0.00246   -0.01019
 22 Cu   -0.00947    0.00432   -0.00436
 23 Cu    0.00935   -0.00918    0.00045
 24 Cu   -0.00377   -0.00702   -0.00848
 25 Cu    0.01422    0.00493   -0.02715
 26 Cu    0.00036   -0.00894   -0.00371
 27 Cu    0.00204    0.00212   -0.00666
 28 Cu   -0.00453    0.00675   -0.00156
 29 Cu    0.00125    0.00087    0.00027
 30 Cu   -0.01026   -0.00076   -0.00354
 31 Cu   -0.00238    0.00035   -0.00847
 32 Cu   -0.00292    0.00526   -0.00516
 33 Cu   -0.00032   -0.00131   -0.00815
 34 Cu    0.00927   -0.00241    0.01973
 35 Cu   -0.00818   -0.00697    0.00978
 36 Cu   -0.00264   -0.00304   -0.00698
 37 Cu    0.00503   -0.00309   -0.00447
 38 Cu   -0.00355    0.01227    0.01468
 39 Cu   -0.00051    0.00810   -0.00559
 40 Cu   -0.00370    0.00163    0.01883
 41 Cu    0.00276    0.00325    0.00283
 42 Cu    0.01592   -0.00796   -0.00533
 43 Cu    0.00069    0.00286    0.00334
 44 Cu    0.00128    0.01275    0.00983
 45 Cu   -0.01629    0.00642    0.00514
 46 Cu    0.01179    0.00367   -0.00492
 47 Cu    0.00356   -0.00377   -0.00994
 48 Cu   -0.00944    0.00051    0.00622
 49 Cu    0.00151    0.00657    0.00843
 50 Cu    0.00688    0.00216   -0.00787
 51 Cu   -0.00827   -0.00016   -0.00007
 52 Cu    0.00111    0.00286    0.00186
 53 Cu    0.00176   -0.00787   -0.00012
 54 Cl   -0.01838   -0.03328   -0.02948
 55 Cl    0.01112    0.01771   -0.01272
 56 Cl   -0.01882   -0.00179   -0.01649
 57 Cl   -0.02637   -0.01778    0.00194
 58 Cl   -0.01239    0.03307    0.00194
 59 Cl    0.00390    0.00181    0.01918
 60 Cl   -0.02563    0.00948   -0.00038
 61 Cl   -0.01434    0.01761    0.03130
 62 Cl    0.01643   -0.01350    0.01019
 63 Cl    0.01031   -0.00957    0.02922
 64 Cl    0.00405   -0.01930   -0.00146
 65 Cl   -0.01044   -0.00327   -0.00763
 66 Cl    0.02044    0.01533    0.00288
 67 Cl    0.02068   -0.00667    0.01059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.853993    0.006237   10.087024    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.204788    2.335652    9.929206    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.277658    0.032967   10.064344    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.587368    2.361053    9.912679    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881171    3.099463   12.083264    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.553642    0.844157   12.117599    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.473593    3.070282   12.112928    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.194467    0.822503   12.125774    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.476568    1.593098   14.292250    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.788214    3.843488   14.272142    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.861482    1.584785   14.268097    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.173461    3.854156   14.272250    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.836357    0.082594   16.421828    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.156338    2.347296   16.434545    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.229901    0.075866   16.428595    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.534944    2.350069   16.430058    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.839646    3.127642   18.585568    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.528834    0.856577   18.565764    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.464306    3.106311   18.600163    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.154274    0.822593   18.565698    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.468271    1.581395   20.706477    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.793588    3.838485   20.723919    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.805003    1.580283   20.625738    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.111610    3.892423   20.752300    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.430619    4.587202   10.066294    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.509131    4.456451    6.380855    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.157973    5.356236   12.141815    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.777942    5.349278   12.152702    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.084391    6.121540   14.291527    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.477050    6.123136   14.278014    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.472352    4.608583   16.420842    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.849871    4.607382   16.405618    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.157108    5.344706   18.546913    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.796192    5.360470   18.547707    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.107326    6.066020   20.658630    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.463853    6.170195   20.600591    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.496636   -0.001114   10.022038    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.808802    2.313426   10.031003    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.116269    3.060156   12.136675    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.789315    0.808774   12.164889    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.094176    1.581336   14.291076    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.408170    3.843222   14.262983    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.463350    0.087530   16.423195    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.775194    2.347639   16.434572    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.088292    3.129023   18.609174    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.778787    0.859491   18.576779    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.091020    1.636713   20.696884    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.164221    3.134492   24.347909    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.074613    4.610959   10.120974    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.418878    5.357178   12.159236    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.710089    6.118841   14.292548    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.087283    4.604513   16.409661    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.393201    5.356073   18.526730    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.733175    6.134528   20.588798    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.911905    1.939271   22.976630    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.151439    4.117700    7.841282    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.196025    4.348218   25.757728    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.761128   -0.056367    4.975273    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.520390    5.795418    4.981837    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.931599    0.126850   25.821738    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.927215    5.076984   22.542526    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.897849    0.658432    8.195147    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.221086    4.558633    4.693800    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.624709   -1.282107   22.394124    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.961508    2.204224   22.511022    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.072550    3.979011    8.221454    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.186192    1.115219    8.138709    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.666634    5.951350   25.792656    ( 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 18:40:52 -4598.415324  -3.26
iter:   2 18:41:39 -4598.441564  -4.40  -3.16
iter:   3 18:42:26 -4598.415479c -5.10  -3.21
iter:   4 18:43:19 -4598.403994c -5.19  -3.33
iter:   5 18:44:11 -4598.411383c -5.59  -3.31
iter:   6 18:44:56 -4598.404184c -5.25  -3.52
iter:   7 18:45:57 -4598.409907c -5.59  -3.58
iter:   8 18:46:50 -4598.408565c -6.43  -3.64
iter:   9 18:47:40 -4598.410943c -5.99  -3.75
iter:  10 18:48:36 -4598.408826c -6.72  -3.87
iter:  11 18:49:30 -4598.413126c -6.38  -4.07c
iter:  12 18:50:16 -4598.410696c -7.20  -4.13c
iter:  13 18:51:11 -4598.410030c -6.35  -4.33c
iter:  14 18:51:58 -4598.409789c -7.33  -4.45c
iter:  15 18:52:45 -4598.410190c -7.85c -4.63c

Converged after 15 iterations.

Dipole moment: (20.908684, -5.437007, 0.080324) |e|*Ang

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

Kinetic:       +503.185498
Potential:     -537.183034
External:        +0.000000
XC:            -4563.337231
Entropy (-ST):   -0.680000
Local:           -0.735422
--------------------------
Free energy:   -4598.750190
Extrapolated:  -4598.410190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49497    1.46196
  0   345      0.63110    0.82108
  0   346      0.68809    0.56521
  0   347      0.83563    0.16527

  1   344      0.30834    1.89227
  1   345      0.36145    1.82343
  1   346      0.38360    1.78438
  1   347      0.50287    1.43030


Fermi level: 0.59493

No gap

Forces in eV/Ang:
  0 Cu   -0.01111   -0.00077   -0.00298
  1 Cu    0.00659   -0.01743    0.01908
  2 Cu   -0.00122    0.01449    0.02051
  3 Cu    0.00185    0.00438    0.02854
  4 Cu   -0.00837   -0.00384   -0.00306
  5 Cu   -0.00697    0.00924    0.00927
  6 Cu    0.00156   -0.00424    0.00355
  7 Cu   -0.00359    0.00816   -0.01148
  8 Cu    0.00327   -0.01347   -0.01299
  9 Cu   -0.00682    0.01096    0.00278
 10 Cu    0.00307   -0.00507   -0.00819
 11 Cu    0.00245   -0.01919   -0.00703
 12 Cu    0.00840   -0.00948    0.00256
 13 Cu    0.00598   -0.00366   -0.01627
 14 Cu    0.00534    0.00757    0.00608
 15 Cu    0.00898   -0.00806    0.01467
 16 Cu    0.00591    0.00576   -0.00795
 17 Cu    0.00110   -0.00436   -0.00886
 18 Cu   -0.00279    0.01362    0.00212
 19 Cu    0.00146   -0.00140   -0.01417
 20 Cu    0.01328   -0.00263   -0.00879
 21 Cu    0.00259    0.00477   -0.02265
 22 Cu    0.00336    0.00766    0.01680
 23 Cu    0.00810   -0.01421   -0.00153
 24 Cu    0.00263   -0.01268    0.00304
 25 Cu    0.04795   -0.00864    0.01957
 26 Cu   -0.00185   -0.00375    0.00515
 27 Cu    0.00656    0.00182   -0.00987
 28 Cu   -0.00593    0.00619   -0.00316
 29 Cu    0.01156   -0.00013    0.00061
 30 Cu   -0.00719    0.00189   -0.00332
 31 Cu    0.00113   -0.00572   -0.01363
 32 Cu   -0.00297    0.00736   -0.00029
 33 Cu   -0.00635    0.00351   -0.00191
 34 Cu    0.00102   -0.01048    0.01941
 35 Cu   -0.01347    0.00391    0.00075
 36 Cu   -0.00531   -0.00604    0.00322
 37 Cu    0.00161   -0.00225   -0.00321
 38 Cu   -0.00574    0.01566    0.01408
 39 Cu   -0.00148    0.01399   -0.00505
 40 Cu   -0.00121    0.00576    0.01097
 41 Cu   -0.00093    0.00068    0.00342
 42 Cu    0.02282    0.00031   -0.00789
 43 Cu    0.00044   -0.00068    0.00721
 44 Cu    0.00384    0.00780    0.00883
 45 Cu   -0.01750    0.00537    0.01443
 46 Cu    0.00903   -0.00128    0.00409
 47 Cu    0.00992    0.00439   -0.00945
 48 Cu   -0.00838   -0.00799    0.00612
 49 Cu   -0.00580    0.00578    0.00373
 50 Cu    0.00667    0.00272   -0.00416
 51 Cu   -0.01090   -0.00397    0.00101
 52 Cu    0.00108    0.00801   -0.00014
 53 Cu    0.00973   -0.00012   -0.00434
 54 Cl   -0.02541   -0.04816   -0.05211
 55 Cl   -0.01925    0.01448   -0.04158
 56 Cl   -0.01871    0.00422   -0.02093
 57 Cl   -0.02145   -0.02226   -0.00208
 58 Cl   -0.00995    0.03350   -0.00419
 59 Cl    0.01552   -0.00435    0.02549
 60 Cl   -0.02020    0.01824    0.02219
 61 Cl   -0.02515    0.02666    0.01340
 62 Cl   -0.01113   -0.00584   -0.00481
 63 Cl    0.00503   -0.01506    0.04731
 64 Cl   -0.01146   -0.02183   -0.02015
 65 Cl   -0.00062    0.01050   -0.03397
 66 Cl    0.01604    0.01819    0.00382
 67 Cl    0.01464   -0.00084    0.01857

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.851725    0.007752   10.085595    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.203593    2.335378    9.929892    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.275821    0.035102   10.064855    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586916    2.361787    9.917730    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879105    3.099133   12.083911    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.552643    0.843772   12.119606    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.473732    3.071986   12.109785    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.194121    0.824077   12.123819    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.476307    1.593132   14.289638    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.787255    3.844464   14.272806    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.860672    1.585457   14.268521    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.173360    3.853148   14.269743    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.837484    0.082381   16.421482    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.157054    2.348042   16.432827    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.229956    0.076632   16.430328    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.535401    2.349656   16.433462    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.841989    3.127909   18.587045    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.530248    0.854283   18.567053    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.465009    3.107188   18.601499    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.155098    0.823629   18.563790    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.469958    1.580942   20.707737    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.794370    3.838658   20.724550    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.806073    1.579445   20.626504    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.115392    3.890974   20.757043    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.428903    4.587881   10.062274    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.538369    4.471794    6.358201    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.157172    5.354880   12.139114    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.777594    5.351310   12.152340    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.083656    6.122922   14.290948    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.476024    6.122979   14.278836    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.471087    4.608928   16.420650    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.849541    4.607075   16.404474    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.157755    5.344918   18.547194    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.797001    5.359296   18.546897    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.109969    6.066008   20.657175    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.465486    6.167620   20.603035    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.495992    0.000016   10.017305    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.808904    2.315730   10.027236    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.114395    3.062420   12.138044    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.789556    0.810598   12.162851    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.092851    1.581786   14.293156    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.407125    3.844252   14.262253    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.465270    0.087026   16.422367    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.774711    2.347387   16.435708    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.089622    3.129114   18.611701    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.777408    0.860385   18.580089    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.093126    1.636488   20.698478    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.163501    3.124726   24.349811    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.072899    4.613553   10.122160    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.418570    5.359853   12.157408    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.710109    6.118942   14.290216    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.086479    4.603802   16.410040    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.394792    5.356374   18.526179    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.735431    6.133290   20.589710    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.910441    1.931080   22.975151    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.164162    4.131701    7.832508    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.191418    4.343551   25.756696    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.757372   -0.056647    4.973940    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.514442    5.791852    4.978431    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.939838    0.136926   25.849622    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.916472    5.073090   22.546760    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.901235    0.667398    8.195982    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.216609    4.553976    4.690212    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.622968   -1.292176   22.392115    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.965319    2.193924   22.513001    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.078600    3.978397    8.225354    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.198817    1.116003    8.137544    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.666627    5.945550   25.795552    ( 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 18:54:01 -4598.424676  -3.36
iter:   2 18:54:57 -4598.463984  -4.16  -3.10
iter:   3 18:55:46 -4598.430114c -5.09  -2.98
iter:   4 18:56:33 -4598.408172c -5.46  -3.38
iter:   5 18:57:29 -4598.408117c -5.31  -3.35
iter:   6 18:58:17 -4598.443827c -4.98  -3.53
iter:   7 18:59:10 -4598.418024c -5.23  -3.40
iter:   8 18:59:59 -4598.413345c -5.78  -3.74
iter:   9 19:00:49 -4598.417166c -6.03  -3.82
iter:  10 19:01:40 -4598.413144c -6.03  -3.99
iter:  11 19:02:29 -4598.414782c -6.72  -4.03c
iter:  12 19:03:24 -4598.414073c -7.06  -4.26c
iter:  13 19:04:22 -4598.413379c -6.78  -4.44c
iter:  14 19:05:15 -4598.414016c -7.78c -4.49c

Converged after 14 iterations.

Dipole moment: (20.977089, -6.037455, 0.073757) |e|*Ang

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

Kinetic:       +502.940516
Potential:     -537.011487
External:        +0.000000
XC:            -4563.265633
Entropy (-ST):   -0.678720
Local:           -0.738052
--------------------------
Free energy:   -4598.753376
Extrapolated:  -4598.414016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49608    1.46473
  0   345      0.63368    0.81741
  0   346      0.69147    0.55889
  0   347      0.83724    0.16560

  1   344      0.30743    1.89501
  1   345      0.36291    1.82400
  1   346      0.38824    1.77888
  1   347      0.50430    1.43191


Fermi level: 0.59674

No gap

Forces in eV/Ang:
  0 Cu   -0.01457    0.00414   -0.00521
  1 Cu    0.00644   -0.00597    0.02011
  2 Cu    0.01066    0.00631    0.02218
  3 Cu    0.00456    0.01077    0.01563
  4 Cu   -0.00293    0.00078   -0.00084
  5 Cu   -0.00830    0.01092    0.00555
  6 Cu    0.00232   -0.00504    0.00561
  7 Cu   -0.00286    0.00288   -0.00679
  8 Cu    0.00502   -0.01217   -0.00805
  9 Cu   -0.00662    0.00872   -0.00055
 10 Cu   -0.00001   -0.00688   -0.00757
 11 Cu    0.00039   -0.01152   -0.00201
 12 Cu    0.00567   -0.00821    0.00183
 13 Cu    0.00523   -0.00675   -0.01157
 14 Cu    0.00416    0.00468    0.00075
 15 Cu    0.00726   -0.00425    0.00364
 16 Cu    0.00183    0.00516   -0.00702
 17 Cu   -0.00373    0.00324   -0.00457
 18 Cu   -0.00511    0.01046   -0.00349
 19 Cu   -0.00076   -0.00531   -0.00766
 20 Cu    0.01107   -0.00609   -0.01296
 21 Cu    0.00533    0.01360   -0.01122
 22 Cu    0.00733    0.00589    0.00925
 23 Cu   -0.00150   -0.01629   -0.00421
 24 Cu    0.00031   -0.01199    0.00083
 25 Cu   -0.00350   -0.00668   -0.01948
 26 Cu   -0.00018    0.00379    0.01029
 27 Cu    0.00095   -0.00094   -0.00823
 28 Cu   -0.00246    0.00202   -0.00344
 29 Cu    0.00933    0.00153   -0.00548
 30 Cu   -0.00453    0.00026   -0.00360
 31 Cu    0.00268   -0.00550   -0.01338
 32 Cu   -0.00472    0.00652    0.00088
 33 Cu   -0.00507    0.01187    0.00338
 34 Cu   -0.00361   -0.01169    0.01645
 35 Cu   -0.00502    0.01381   -0.00876
 36 Cu   -0.00885   -0.01152    0.01213
 37 Cu   -0.00313    0.00724    0.00819
 38 Cu   -0.00589    0.00890    0.01310
 39 Cu   -0.00507    0.01212   -0.00177
 40 Cu    0.00368    0.00736    0.00531
 41 Cu    0.00008   -0.00100    0.00929
 42 Cu    0.01634    0.00255   -0.01018
 43 Cu    0.00200    0.00199    0.00671
 44 Cu    0.00733    0.00235    0.00134
 45 Cu   -0.00438    0.00241    0.00255
 46 Cu    0.00874   -0.00617   -0.01196
 47 Cu   -0.00226   -0.00705   -0.02199
 48 Cu    0.00044   -0.01684   -0.01346
 49 Cu   -0.00553    0.00363    0.00716
 50 Cu    0.00865    0.00249    0.00045
 51 Cu   -0.00515   -0.00333   -0.00242
 52 Cu    0.00008    0.00703   -0.00450
 53 Cu   -0.00128   -0.00444    0.00237
 54 Cl   -0.02275   -0.03966   -0.01835
 55 Cl   -0.01250   -0.00527   -0.02024
 56 Cl   -0.01388    0.00607   -0.01607
 57 Cl   -0.02827   -0.01852   -0.00632
 58 Cl    0.00560    0.02993   -0.00297
 59 Cl    0.02638   -0.00471    0.04381
 60 Cl    0.00325    0.00863    0.01771
 61 Cl   -0.02058    0.00574   -0.02137
 62 Cl    0.04271   -0.01108    0.06224
 63 Cl    0.01219   -0.00929    0.03623
 64 Cl   -0.01519   -0.02014   -0.00963
 65 Cl    0.01167    0.01260   -0.01818
 66 Cl    0.00031    0.02635    0.00115
 67 Cl    0.00515    0.01065    0.03378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.849787    0.009047   10.084374    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.202571    2.335144    9.930479    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274250    0.036926   10.065293    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586529    2.362414    9.922046    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.877339    3.098851   12.084463    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.551791    0.843442   12.121321    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.473850    3.073441   12.107100    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193826    0.825422   12.122148    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.476084    1.593162   14.287406    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.786435    3.845298   14.273373    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.859980    1.586031   14.268883    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.173273    3.852287   14.267600    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.838447    0.082200   16.421186    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.157666    2.348678   16.431359    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.230002    0.077286   16.431810    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.535791    2.349302   16.436371    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.843992    3.128137   18.588307    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.531456    0.852323   18.568154    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.465610    3.107938   18.602640    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.155802    0.824514   18.562161    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.471399    1.580556   20.708814    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.795038    3.838806   20.725089    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.806987    1.578728   20.627159    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.118624    3.889736   20.761097    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.427437    4.588462   10.058840    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.563353    4.484905    6.338843    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.156488    5.353721   12.136806    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.777296    5.353047   12.152031    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.083029    6.124103   14.290453    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.475147    6.122846   14.279538    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.470005    4.609222   16.420485    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.849260    4.606813   16.403497    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.158308    5.345099   18.547435    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.797692    5.358293   18.546205    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.112227    6.065999   20.655932    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.466881    6.165418   20.605124    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.495442    0.000982   10.013260    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.808990    2.317699   10.024017    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.112795    3.064354   12.139214    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.789762    0.812157   12.161110    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.091718    1.582170   14.294933    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.406232    3.845131   14.261630    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.466910    0.086596   16.421659    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.774298    2.347172   16.436678    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.090758    3.129192   18.613860    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.776229    0.861149   18.582917    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.094925    1.636296   20.699840    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.162885    3.116382   24.351436    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.071434    4.615769   10.123174    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.418306    5.362138   12.155845    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.710125    6.119027   14.288223    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.085793    4.603194   16.410364    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.396152    5.356631   18.525709    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.737359    6.132232   20.590489    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.909191    1.924082   22.973888    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.175034    4.143664    7.825010    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.187481    4.339563   25.755813    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.754163   -0.056887    4.972800    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.509359    5.788804    4.975521    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.946878    0.145535   25.873448    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.907292    5.069763   22.550378    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.904129    0.675059    8.196696    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.212784    4.549996    4.687146    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.621481   -1.300781   22.390398    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.968576    2.185123   22.514691    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.083770    3.977873    8.228687    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.209604    1.116672    8.136548    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.666622    5.940593   25.798027    ( 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 19:06:33 -4598.405929  -3.49
iter:   2 19:07:24 -4598.488819  -4.17  -3.10
iter:   3 19:08:11 -4598.421398c -4.83  -3.09
iter:   4 19:08:58 -4598.416186c -5.33  -3.43
iter:   5 19:09:46 -4598.417614c -5.72  -3.39
iter:   6 19:10:37 -4598.405027c -5.29  -3.56
iter:   7 19:11:27 -4598.421019c -5.50  -3.62
iter:   8 19:12:15 -4598.414100c -6.29  -3.68
iter:   9 19:13:02 -4598.414671c -6.21  -3.88
iter:  10 19:13:56 -4598.416523c -6.32  -4.09c
iter:  11 19:14:50 -4598.415559c -6.60  -4.04c
iter:  12 19:15:38 -4598.414868c -7.06  -4.29c
iter:  13 19:16:24 -4598.415107c -7.60c -4.52c

Converged after 13 iterations.

Dipole moment: (21.045126, -6.522329, 0.065711) |e|*Ang

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

Kinetic:       +502.618641
Potential:     -536.762263
External:        +0.000000
XC:            -4563.191862
Entropy (-ST):   -0.679139
Local:           -0.740054
--------------------------
Free energy:   -4598.754676
Extrapolated:  -4598.415107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49653    1.46799
  0   345      0.63518    0.81636
  0   346      0.69368    0.55515
  0   347      0.83807    0.16628

  1   344      0.30654    1.89715
  1   345      0.36596    1.82114
  1   346      0.39121    1.77554
  1   347      0.50492    1.43457


Fermi level: 0.59803

No gap

Forces in eV/Ang:
  0 Cu   -0.01230    0.00827   -0.00832
  1 Cu    0.00956   -0.00269    0.02391
  2 Cu    0.01618    0.00142    0.02313
  3 Cu    0.00251    0.01739    0.00787
  4 Cu    0.00339    0.00353    0.00181
  5 Cu   -0.00810    0.01475    0.00089
  6 Cu   -0.00034   -0.00618    0.00762
  7 Cu   -0.00371    0.00099   -0.00389
  8 Cu    0.00457   -0.00963   -0.00048
  9 Cu   -0.00854    0.00792    0.00008
 10 Cu   -0.00044   -0.00866   -0.00596
 11 Cu   -0.00092   -0.00668    0.00500
 12 Cu    0.00298   -0.00875    0.00418
 13 Cu    0.00554   -0.00936   -0.00642
 14 Cu    0.00395    0.00007   -0.00118
 15 Cu    0.00718   -0.00169   -0.00484
 16 Cu   -0.00036    0.00526   -0.00433
 17 Cu   -0.00784    0.00844   -0.00034
 18 Cu   -0.00596    0.00970   -0.00387
 19 Cu   -0.00028   -0.00837    0.00003
 20 Cu    0.01265   -0.00580   -0.01449
 21 Cu    0.00604    0.01572   -0.00383
 22 Cu    0.01067    0.00483    0.00766
 23 Cu   -0.00648   -0.01438   -0.00499
 24 Cu   -0.00061   -0.01029   -0.00122
 25 Cu   -0.04337   -0.00139   -0.05738
 26 Cu    0.00055    0.00883    0.01411
 27 Cu   -0.00396   -0.00351   -0.00757
 28 Cu   -0.00174   -0.00127   -0.00063
 29 Cu    0.00974    0.00167   -0.00584
 30 Cu   -0.00159   -0.00090   -0.00120
 31 Cu    0.00637   -0.00519   -0.01086
 32 Cu   -0.00250    0.00453    0.00545
 33 Cu   -0.00610    0.01637    0.01037
 34 Cu   -0.00648   -0.01296    0.01264
 35 Cu   -0.00395    0.01979   -0.01391
 36 Cu   -0.01213   -0.01084    0.01623
 37 Cu   -0.00688    0.01005    0.01504
 38 Cu   -0.00373    0.00233    0.01153
 39 Cu   -0.00857    0.01003   -0.00090
 40 Cu    0.00771    0.00885    0.00353
 41 Cu    0.00221   -0.00235    0.01526
 42 Cu    0.00952    0.00533   -0.00991
 43 Cu    0.00088    0.00563    0.00897
 44 Cu    0.00767   -0.00006   -0.00024
 45 Cu    0.00532    0.00056   -0.00581
 46 Cu    0.00524   -0.01010   -0.02112
 47 Cu   -0.00945   -0.01331   -0.03053
 48 Cu    0.00824   -0.02526   -0.03347
 49 Cu   -0.00431    0.00057    0.01019
 50 Cu    0.01027    0.00158    0.00798
 51 Cu   -0.00300   -0.00117   -0.00238
 52 Cu   -0.00253    0.00704   -0.00424
 53 Cu   -0.00583   -0.00773    0.01188
 54 Cl   -0.01628   -0.03332   -0.00442
 55 Cl    0.00119   -0.00188   -0.01462
 56 Cl   -0.01057    0.00966   -0.01153
 57 Cl   -0.03133   -0.02277   -0.00313
 58 Cl    0.01030    0.03586    0.00102
 59 Cl    0.02386   -0.01287    0.01641
 60 Cl   -0.00222    0.00192    0.00517
 61 Cl   -0.02185    0.00359   -0.02186
 62 Cl    0.07410   -0.01239    0.09155
 63 Cl    0.01620   -0.01037    0.02804
 64 Cl   -0.01638   -0.01606   -0.01396
 65 Cl   -0.00799    0.01323    0.00981
 66 Cl    0.00807    0.01659    0.00559
 67 Cl    0.00909    0.01535    0.03405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.845997    0.009217   10.082603    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.203827    2.332585    9.937338    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274311    0.039075   10.069289    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.587341    2.366337    9.927002    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.876280    3.099356   12.084362    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.549614    0.845464   12.123053    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.474781    3.074101   12.108271    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193201    0.826266   12.120181    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.477461    1.590551   14.285424    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.785526    3.847146   14.275478    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.859999    1.585317   14.267060    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.173793    3.849228   14.265638    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.840692    0.079315   16.420106    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.159062    2.346686   16.427940    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.231409    0.077048   16.432720    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.537408    2.347380   16.438363    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.845423    3.129351   18.586191    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.531530    0.851372   18.566981    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.464134    3.109098   18.603500    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.156290    0.824107   18.560021    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.473948    1.578785   20.709406    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.794457    3.841807   20.722883    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.808284    1.580406   20.625316    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.121015    3.887598   20.762680    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.425590    4.586337   10.057503    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.568565    4.490827    6.344761    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.156470    5.353047   12.136629    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.777499    5.354451   12.150939    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.082665    6.124946   14.289708    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.476085    6.122674   14.278757    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.467506    4.608016   16.419731    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.848980    4.605386   16.400239    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.157292    5.346318   18.546988    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.797260    5.359243   18.545803    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.114054    6.065169   20.660345    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.465900    6.166375   20.603595    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.493112   -0.001453   10.012987    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.809217    2.318460   10.024425    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.111303    3.067918   12.143450    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.789461    0.815382   12.159816    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.091749    1.583506   14.298119    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.406538    3.845716   14.263042    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.471180    0.084759   16.419278    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.774080    2.346854   16.439147    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.092458    3.130314   18.614806    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.773695    0.861799   18.584410    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.096693    1.636647   20.695245    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.163735    3.113995   24.335548    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.071165    4.614535   10.122789    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.417856    5.364215   12.156724    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.712923    6.118969   14.286132    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.084682    4.601507   16.410489    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.396474    5.357737   18.525664    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.737292    6.130666   20.591640    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.903540    1.915727   22.966751    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.180925    4.147636    7.823077    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.184673    4.337926   25.743557    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.746887   -0.062242    4.971585    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.509158    5.799817    4.975974    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.952136    0.147464   25.881392    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.899409    5.070386   22.550789    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.899729    0.676282    8.198611    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.218408    4.543414    4.700275    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.623162   -1.300923   22.396466    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.968546    2.175645   22.512890    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.080307    3.978022    8.228827    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.215602    1.123484    8.138954    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.669087    5.941458   25.803540    ( 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 19:17:47 -4598.680320  -3.39
iter:   2 19:18:35 -4599.933904  -2.75  -2.49
iter:   3 19:19:24 -4598.955396  -3.06  -2.26
iter:   4 19:20:26 -4598.602715  -3.89  -2.59
iter:   5 19:21:22 -4598.476972  -4.17  -2.99
iter:   6 19:22:12 -4598.465456c -4.95  -3.22
iter:   7 19:23:01 -4598.421906c -4.12  -3.29
iter:   8 19:23:49 -4598.433223c -4.75  -2.94
iter:   9 19:24:43 -4598.423284c -6.17  -3.53
iter:  10 19:25:32 -4598.418035c -5.67  -3.62
iter:  11 19:26:23 -4598.416884c -5.95  -3.62
iter:  12 19:27:13 -4598.422464c -5.96  -3.80
iter:  13 19:28:04 -4598.420968c -7.20  -3.96
iter:  14 19:28:51 -4598.418779c -6.53  -4.07c
iter:  15 19:29:39 -4598.418853c -6.82  -3.97
iter:  16 19:30:30 -4598.417229c -6.97  -4.33c
iter:  17 19:31:20 -4598.418163c -7.51c -4.29c

Converged after 17 iterations.

Dipole moment: (21.556325, -5.896017, 0.062807) |e|*Ang

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

Kinetic:       +502.561627
Potential:     -536.674611
External:        +0.000000
XC:            -4563.231154
Entropy (-ST):   -0.680801
Local:           -0.733624
--------------------------
Free energy:   -4598.758564
Extrapolated:  -4598.418163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.49593    1.46831
  0   345      0.63413    0.81895
  0   346      0.69324    0.55486
  0   347      0.83791    0.16575

  1   344      0.30761    1.89559
  1   345      0.36622    1.81989
  1   346      0.39325    1.77040
  1   347      0.50415    1.43563


Fermi level: 0.59751

No gap

Forces in eV/Ang:
  0 Cu   -0.00625    0.00439   -0.01060
  1 Cu    0.00555    0.00645    0.00725
  2 Cu    0.00623   -0.00215   -0.00419
  3 Cu   -0.00029    0.00965   -0.00849
  4 Cu    0.00419    0.01135    0.00826
  5 Cu   -0.00012    0.00918   -0.00218
  6 Cu   -0.00319    0.00217    0.00511
  7 Cu   -0.00843   -0.00720    0.00410
  8 Cu    0.00495    0.00033    0.00679
  9 Cu   -0.00649   -0.00177   -0.00574
 10 Cu   -0.00308   -0.00667    0.00213
 11 Cu   -0.00285    0.00451    0.00833
 12 Cu   -0.00196    0.00085    0.00582
 13 Cu    0.00230   -0.01047    0.00432
 14 Cu    0.00117   -0.00083   -0.00649
 15 Cu    0.00456    0.00319   -0.01352
 16 Cu   -0.00155    0.00041   -0.00031
 17 Cu   -0.00149    0.01490   -0.00033
 18 Cu   -0.00062    0.00431   -0.01000
 19 Cu   -0.00193   -0.00811    0.00665
 20 Cu    0.00944    0.00020   -0.01603
 21 Cu    0.00824    0.00708    0.00740
 22 Cu    0.00244   -0.00811   -0.00772
 23 Cu   -0.00984   -0.00549   -0.00454
 24 Cu   -0.00036    0.00127   -0.00251
 25 Cu   -0.00759   -0.00466   -0.04087
 26 Cu    0.00045    0.01289    0.01016
 27 Cu   -0.00966   -0.00208   -0.00948
 28 Cu    0.00717   -0.00682   -0.00067
 29 Cu    0.00165    0.00356   -0.00419
 30 Cu    0.00512    0.00205    0.00413
 31 Cu    0.00769   -0.00189    0.00272
 32 Cu   -0.00313   -0.00047    0.00445
 33 Cu    0.00077    0.01460    0.01358
 34 Cu   -0.01112   -0.01059    0.00036
 35 Cu    0.00664    0.01851   -0.00384
 36 Cu   -0.00370   -0.00666    0.01017
 37 Cu   -0.00626    0.00951    0.00517
 38 Cu   -0.00026   -0.00291    0.00170
 39 Cu   -0.00660   -0.00397    0.00695
 40 Cu    0.00716    0.00626   -0.00368
 41 Cu    0.00084   -0.00278    0.01046
 42 Cu   -0.00396    0.00612   -0.00351
 43 Cu    0.00321    0.00545    0.00234
 44 Cu    0.00272   -0.00010   -0.00804
 45 Cu    0.01584   -0.00113   -0.01675
 46 Cu    0.00024   -0.00830   -0.01278
 47 Cu   -0.01653   -0.01168   -0.01194
 48 Cu   -0.00381   -0.01144   -0.02152
 49 Cu   -0.00222   -0.00458    0.00517
 50 Cu    0.00642    0.00021    0.00949
 51 Cu    0.00568    0.00216    0.00126
 52 Cu   -0.00644    0.00431   -0.00656
 53 Cu   -0.00988   -0.01657    0.02385
 54 Cl   -0.01079   -0.02955    0.00248
 55 Cl    0.03047   -0.00271    0.01708
 56 Cl   -0.02011   -0.01753   -0.01034
 57 Cl   -0.03758   -0.01870   -0.00149
 58 Cl    0.04261    0.02706    0.00629
 59 Cl   -0.00410    0.00471    0.00622
 60 Cl   -0.00359   -0.00226   -0.00151
 61 Cl   -0.00018    0.00155    0.00974
 62 Cl    0.01468    0.00192    0.01589
 63 Cl    0.01533   -0.00847    0.00451
 64 Cl   -0.00779   -0.00563    0.01067
 65 Cl   -0.00414   -0.00578    0.01355
 66 Cl    0.00324    0.01377    0.01700
 67 Cl    0.02986    0.00501    0.02917

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.837098    0.011301   10.078139    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.204077    2.331510    9.954348    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274282    0.042682   10.070403    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.587859    2.375340    9.937136    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.874459    3.101792   12.089163    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.545016    0.849863   12.125010    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.476204    3.078148   12.109408    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.191382    0.826383   12.117731    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.479409    1.589134   14.282575    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.783375    3.851056   14.278752    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.858809    1.585129   14.265495    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.174316    3.847394   14.263676    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.842354    0.075320   16.419298    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.160236    2.343456   16.424571    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.232295    0.076293   16.433694    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.538667    2.344951   16.441271    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.848408    3.131891   18.584090    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.532088    0.850817   18.566126    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.461501    3.110603   18.607209    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.156635    0.822821   18.557436    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.480796    1.576380   20.710492    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.796408    3.847949   20.721233    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.811801    1.584536   20.620777    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.124935    3.885200   20.772506    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.419449    4.584752   10.051597    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.622201    4.513623    6.310914    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.155241    5.354009   12.133849    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.774852    5.357414   12.148836    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.081626    6.126946   14.288333    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.475758    6.123835   14.276848    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.463936    4.605978   16.419922    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.848894    4.604069   16.395506    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.157825    5.346713   18.547853    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.797777    5.360863   18.545657    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.118874    6.063925   20.661061    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.469085    6.169438   20.602983    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.488024   -0.006259   10.007681    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.808515    2.322579   10.023502    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.108167    3.073709   12.151633    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.787436    0.820426   12.155413    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.091246    1.587211   14.303033    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.406682    3.848199   14.266722    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.475450    0.083240   16.414462    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.772806    2.347178   16.444425    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.095922    3.131506   18.617076    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.771432    0.862536   18.584264    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.100852    1.636026   20.689077    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.162965    3.090514   24.318173    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.065914    4.614476   10.124159    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.416497    5.367833   12.157497    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.716519    6.120906   14.281908    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.083235    4.599128   16.411146    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.398061    5.359688   18.522597    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.738070    6.128095   20.594854    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.895236    1.881425   22.961514    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.216057    4.168608    7.810811    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.174900    4.324381   25.724482    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.723768   -0.072008    4.972419    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.500744    5.820118    4.980489    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.968465    0.162370   25.912590    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.881511    5.064303   22.552340    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.901734    0.688388    8.202693    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.216862    4.529034    4.713194    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.625678   -1.326683   22.396780    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.974149    2.146616   22.514787    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.089841    3.985901    8.240950    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.242824    1.136984    8.145639    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.675544    5.940303   25.817587    ( 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 19:32:43 -4598.581517  -2.75
iter:   2 19:33:34 -4598.896779  -3.25  -2.66
iter:   3 19:34:27 -4598.524074  -4.16  -2.38
iter:   4 19:35:16 -4598.413609  -4.25  -2.85
iter:   5 19:36:05 -4598.414623c -5.08  -3.13
iter:   6 19:36:55 -4598.411606c -4.71  -3.16
iter:   7 19:38:00 -4598.425862c -5.22  -3.29
iter:   8 19:38:47 -4598.430151c -5.95  -3.54
iter:   9 19:39:36 -4598.422465c -5.96  -3.55
iter:  10 19:40:26 -4598.425084c -5.38  -3.52
iter:  11 19:41:25 -4598.416799c -5.93  -3.79
iter:  12 19:42:17 -4598.422078c -6.77  -3.79
iter:  13 19:43:04 -4598.419995c -6.77  -3.86
iter:  14 19:43:52 -4598.422148c -6.91  -3.97
iter:  15 19:44:44 -4598.424538c -6.18  -4.12c
iter:  16 19:45:31 -4598.423690c -7.41c -4.34c

Converged after 16 iterations.

Dipole moment: (22.613941, -5.211078, 0.035360) |e|*Ang

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

Kinetic:       +502.961602
Potential:     -537.045376
External:        +0.000000
XC:            -4563.268207
Entropy (-ST):   -0.677507
Local:           -0.732955
--------------------------
Free energy:   -4598.762444
Extrapolated:  -4598.423690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.50277    1.46919
  0   345      0.64212    0.81447
  0   346      0.70329    0.54296
  0   347      0.84598    0.16422

  1   344      0.31227    1.89795
  1   345      0.37249    1.82118
  1   346      0.40369    1.76345
  1   347      0.51159    1.43411


Fermi level: 0.60458

No gap

Forces in eV/Ang:
  0 Cu    0.01389    0.00352   -0.00005
  1 Cu   -0.00043    0.00642    0.00375
  2 Cu   -0.00884   -0.00175   -0.00503
  3 Cu   -0.00175   -0.00138   -0.00918
  4 Cu    0.00764    0.01379    0.01620
  5 Cu    0.01273    0.00347   -0.00726
  6 Cu   -0.01207    0.00046    0.00504
  7 Cu   -0.01194   -0.00649    0.01924
  8 Cu   -0.00075    0.01253    0.01094
  9 Cu   -0.00363   -0.01073   -0.00914
 10 Cu    0.00139   -0.00520    0.01119
 11 Cu   -0.00396    0.01451    0.01284
 12 Cu   -0.00749    0.01004   -0.00049
 13 Cu   -0.00175   -0.00722    0.01110
 14 Cu    0.00125   -0.00135   -0.01191
 15 Cu    0.00482    0.00987   -0.02318
 16 Cu   -0.00510   -0.00361    0.00687
 17 Cu    0.00012    0.01897   -0.00779
 18 Cu    0.01261    0.00003   -0.01462
 19 Cu    0.00555   -0.00105    0.00981
 20 Cu   -0.00344    0.01010   -0.02403
 21 Cu    0.00534   -0.01338    0.00873
 22 Cu    0.00714   -0.01699   -0.01080
 23 Cu   -0.01107   -0.00194   -0.01168
 24 Cu    0.00445    0.01683    0.00781
 25 Cu   -0.00643   -0.00426   -0.00459
 26 Cu    0.00182    0.01460    0.01004
 27 Cu   -0.01416    0.00241   -0.00708
 28 Cu    0.01411   -0.01493    0.00086
 29 Cu   -0.00219    0.00159    0.00358
 30 Cu    0.01523    0.00980    0.00656
 31 Cu    0.01223    0.00062    0.02080
 32 Cu   -0.00643    0.00369    0.00991
 33 Cu   -0.00008    0.00250    0.01282
 34 Cu   -0.00239   -0.00399   -0.00080
 35 Cu    0.00702    0.00571    0.00187
 36 Cu    0.00836    0.00423    0.01510
 37 Cu   -0.00644    0.00269    0.01870
 38 Cu    0.00327   -0.01094   -0.01757
 39 Cu   -0.00613   -0.01590    0.01808
 40 Cu    0.00326   -0.00155   -0.01635
 41 Cu   -0.00099   -0.00345    0.00082
 42 Cu   -0.01913    0.00541    0.00370
 43 Cu    0.00761    0.00470   -0.01466
 44 Cu   -0.00927    0.00348   -0.01558
 45 Cu    0.02805   -0.01120   -0.01246
 46 Cu   -0.01487   -0.00066   -0.00178
 47 Cu   -0.03400   -0.01816   -0.02050
 48 Cu   -0.01706    0.00686    0.00265
 49 Cu   -0.00151   -0.01157    0.00043
 50 Cu   -0.00018   -0.00473    0.01418
 51 Cu    0.01224    0.00975    0.00140
 52 Cu   -0.00507    0.00263   -0.00200
 53 Cu   -0.01078   -0.02287    0.01428
 54 Cl    0.01393    0.00349    0.02146
 55 Cl    0.00955    0.01209   -0.01000
 56 Cl   -0.01141   -0.01492   -0.01123
 57 Cl   -0.00744   -0.02413    0.00543
 58 Cl    0.02406    0.01057    0.01143
 59 Cl   -0.00805   -0.00047   -0.00419
 60 Cl   -0.00126   -0.01395   -0.00661
 61 Cl   -0.00007   -0.01036   -0.01633
 62 Cl    0.01765    0.01716    0.02138
 63 Cl   -0.00210   -0.00466   -0.03931
 64 Cl   -0.01299    0.01100    0.00592
 65 Cl    0.00179   -0.00208   -0.00478
 66 Cl   -0.01079   -0.00516   -0.00339
 67 Cl    0.02207    0.00592    0.00828

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.837747    0.009649   10.078965    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.204885    2.331053    9.958873    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.273981    0.041277   10.069535    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.587737    2.375394    9.936871    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.875375    3.103092   12.091988    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.545558    0.850735   12.124163    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.475144    3.077030   12.112458    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.189721    0.824603   12.120660    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.479638    1.590092   14.284186    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.782992    3.850642   14.277937    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.859170    1.584387   14.266332    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.174124    3.848961   14.265994    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.841246    0.076094   16.419624    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.159839    2.342680   16.425799    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.232324    0.076552   16.431490    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.538928    2.346355   16.438298    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.847062    3.132398   18.583223    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.531308    0.853887   18.563810    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.461509    3.111192   18.604872    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.156315    0.822021   18.558278    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.480618    1.577541   20.705773    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.796420    3.847056   20.719143    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.812075    1.584406   20.618857    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.122691    3.884812   20.770445    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.419756    4.584362   10.054660    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.618873    4.499273    6.320282    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.154857    5.355857   12.136110    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.773489    5.356232   12.148800    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.082908    6.125538   14.288602    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.476267    6.124584   14.276486    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.465653    4.607307   16.420391    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.850196    4.604727   16.396861    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.156928    5.347207   18.547978    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.797277    5.362297   18.546829    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.117652    6.063093   20.661575    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.468905    6.171245   20.601187    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.488463   -0.008392   10.011400    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.808099    2.322370   10.026726    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.108746    3.071923   12.151394    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.786269    0.818565   12.157509    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.092054    1.587817   14.301232    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.406969    3.848072   14.268047    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.473526    0.084565   16.414279    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.773523    2.348569   16.443053    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.094863    3.132272   18.614809    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.773813    0.861544   18.580664    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.098763    1.635321   20.687123    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.161772    3.091613   24.307780    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.064090    4.612761   10.125765    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.415806    5.365300   12.159002    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.716796    6.121159   14.283728    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.084166    4.600484   16.411205    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.396549    5.360435   18.521430    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.736663    6.126078   20.594002    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.894912    1.873954   22.962922    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.220707    4.165931    7.812580    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.176269    4.323860   25.714977    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.718598   -0.075379    4.978845    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.503043    5.832242    4.994165    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.965942    0.157583   25.892604    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.887229    5.063374   22.548392    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.900391    0.691135    8.203900    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.214874    4.537177    4.724823    ( 0.0000,  0.0000,  0.0000)
  63 Cl     5.627369   -1.330918   22.393842    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.971937    2.147762   22.513751    ( 0.0000,  0.0000,  0.0000)
  65 Cl     9.091152    3.988985    8.241516    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.240407    1.138793    8.148687    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.677717    5.944222   25.809017    ( 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 19:46:52 -4598.431042  -3.58
iter:   2 19:47:43 -4598.420535  -4.65  -3.15
iter:   3 19:48:35 -4598.426378c -5.39  -3.30
iter:   4 19:49:21 -4598.434029c -5.38  -3.40
iter:   5 19:50:15 -4598.421565c -5.92  -3.56
iter:   6 19:51:05 -4598.430898c -5.42  -3.61
iter:   7 19:51:52 -4598.429191c -5.89  -3.69
iter:   8 19:52:41 -4598.428784c -6.91  -3.77
iter:   9 19:53:28 -4598.425637c -5.94  -3.91
iter:  10 19:54:20 -4598.423086c -6.56  -4.12c
iter:  11 19:55:11 -4598.426714c -6.36  -4.18c
iter:  12 19:56:00 -4598.424000c -7.02  -4.30c
iter:  13 19:56:56 -4598.425929c -7.00  -4.48c
iter:  14 19:57:42 -4598.425274c -7.61c -4.64c

Converged after 14 iterations.

Dipole moment: (22.818656, -4.537216, 0.035906) |e|*Ang

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

Kinetic:       +503.166848
Potential:     -537.166560
External:        +0.000000
XC:            -4563.352424
Entropy (-ST):   -0.678409
Local:           -0.733933
--------------------------
Free energy:   -4598.764479
Extrapolated:  -4598.425274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344      0.50178    1.46708
  0   345      0.63969    0.81879
  0   346      0.70106    0.54573
  0   347      0.84452    0.16412

  1   344      0.31274    1.89600
  1   345      0.37147    1.82035
  1   346      0.40161    1.76461
  1   347      0.51080    1.43110


Fermi level: 0.60305

No gap

Forces in eV/Ang:
  0 Cu    0.00998    0.00751   -0.00139
  1 Cu   -0.00380    0.00290   -0.00039
  2 Cu   -0.00932    0.00098   -0.00204
  3 Cu    0.00205    0.00092   -0.00896
  4 Cu    0.00305    0.00744    0.00823
  5 Cu    0.00915    0.00042   -0.00696
  6 Cu   -0.00937    0.00351    0.00192
  7 Cu   -0.00699   -0.00335    0.01425
  8 Cu   -0.00272    0.00715    0.00662
  9 Cu    0.00117   -0.00470   -0.00562
 10 Cu    0.00343   -0.00139    0.00799
 11 Cu   -0.00253    0.00875    0.01024
 12 Cu   -0.00281    0.00711   -0.00296
 13 Cu    0.00060    0.00094    0.00742
 14 Cu    0.00068    0.00151   -0.00664
 15 Cu    0.00322    0.00669   -0.01351
 16 Cu   -0.00271   -0.00361    0.00539
 17 Cu    0.00474    0.00871   -0.00446
 18 Cu    0.01000   -0.00121   -0.01311
 19 Cu    0.00775    0.00300    0.00240
 20 Cu   -0.00661    0.00402   -0.01116
 21 Cu    0.00313   -0.01325    0.00645
 22 Cu    0.00301   -0.01486   -0.00501
 23 Cu   -0.00262   -0.00202   -0.00657
 24 Cu   -0.00404    0.01243   -0.00021
 25 Cu    0.01890    0.01457   -0.00159
 26 Cu    0.00262    0.00811    0.00117
 27 Cu   -0.01059    0.00512    0.00230
 28 Cu    0.00647   -0.00986    0.00021
 29 Cu    0.00053   -0.00026    0.00290
 30 Cu    0.00912    0.00568    0.00434
 31 Cu    0.00789    0.00122    0.01703
 32 Cu    0.00012    0.00396    0.00339
 33 Cu   -0.00125   -0.00021    0.00288
 34 Cu    0.00253    0.00103    0.00099
 35 Cu    0.00081   -0.00029    0.00624
 36 Cu    0.00870    0.00724    0.00482
 37 Cu   -0.00827   -0.00305    0.01202
 38 Cu    0.00000   -0.00447   -0.01158
 39 Cu   -0.00334   -0.01029    0.01208
 40 Cu   -0.00044   -0.00430   -0.01200
 41 Cu   -0.00151   -0.00275   -0.00317
 42 Cu   -0.00883    0.00194    0.00415
 43 Cu    0.00623   -0.00059   -0.01445
 44 Cu   -0.00623    0.00397   -0.01129
 45 Cu    0.01337   -0.00913   -0.00345
 46 Cu   -0.00911    0.00239    0.00854
 47 Cu   -0.02285   -0.01291   -0.00003
 48 Cu   -0.00668    0.00807   -0.00779
 49 Cu   -0.00110   -0.00549    0.00060
 50 Cu   -0.00385   -0.00370    0.00887
 51 Cu    0.00737    0.00773   -0.00072
 52 Cu   -0.00140    0.00196    0.00225
 53 Cu   -0.00465   -0.00859    0.00313
 54 Cl    0.00643   -0.00430    0.00855
 55 Cl    0.01315    0.01669   -0.00564
 56 Cl   -0.01173   -0.01200   -0.00231
 57 Cl   -0.01545   -0.01269    0.01019
 58 Cl    0.02189    0.00701    0.00799
 59 Cl   -0.01025   -0.00677   -0.01559
 60 Cl   -0.01220   -0.01543    0.00194
 61 Cl   -0.00161   -0.01320   -0.00959
 62 Cl    0.00648    0.00243   -0.00879
 63 Cl   -0.01309   -0.00843   -0.01919
 64 Cl   -0.00558    0.00654    0.00195
 65 Cl   -0.00344   -0.00718    0.00683
 66 Cl   -0.00260    0.00194   -0.00852
 67 Cl    0.02599   -0.00087   -0.00169

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   460.113   460.109   0.4% |
 Symmetrize density:                         0.004     0.004   0.0% |
Forces:                                   1854.894  1854.894   1.7% ||
Hamiltonian:                               788.156     1.636   0.0% |
 Atomic:                                    39.367    15.282   0.0% |
  XC Correction:                            24.085    24.085   0.0% |
 Calculate atomic Hamiltonians:            170.519   170.519   0.2% |
 Communicate:                                9.075     9.075   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.451     0.451   0.0% |
 XC 3D grid:                               567.107    80.287   0.1% |
  VdW-DF integral:                         486.820    18.155   0.0% |
   Convolution:                             28.696    28.696   0.0% |
   FFT:                                     15.080    15.080   0.0% |
   gather:                                 200.579   200.579   0.2% |
   hmm1:                                     8.702     8.702   0.0% |
   hmm2:                                    21.595    21.595   0.0% |
   iFFT:                                    15.754    15.754   0.0% |
   potential:                              171.196     2.011   0.0% |
    collect:                                25.848    25.848   0.0% |
    p1:                                     79.153    79.153   0.1% |
    p2:                                     30.457    30.457   0.0% |
    sum:                                    33.727    33.727   0.0% |
   splines:                                  7.062     7.062   0.0% |
LCAO initialization:                       299.253     0.688   0.0% |
 LCAO eigensolver:                          12.904     0.003   0.0% |
  Blacs Orbital Layouts:                     0.674     0.001   0.0% |
   General diagonalize:                      0.663     0.663   0.0% |
   Redistribute coefs:                       0.005     0.005   0.0% |
   Send coefs to domains:                    0.004     0.004   0.0% |
  Calculate projections:                     0.012     0.012   0.0% |
  Distribute overlap matrix:                11.724     0.001   0.0% |
   Scalapack redistribute:                   0.012     0.012   0.0% |
   blocked summation:                       11.711    11.711   0.0% |
  Potential matrix:                          0.381     0.381   0.0% |
  SparseAtomicCorrection:                    0.024     0.024   0.0% |
  Sum over cells:                            0.086     0.086   0.0% |
 LCAO to grid:                             282.812   282.812   0.3% |
 Set positions (LCAO WFS):                   2.849     0.059   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.085     0.085   0.0% |
  ST tci:                                    0.622     0.622   0.0% |
  Scalapack redistribute:                    0.021     0.021   0.0% |
  blocked summation:                         1.837     1.837   0.0% |
  mktci:                                     0.222     0.222   0.0% |
PWDescriptor:                                0.711     0.711   0.0% |
Redistribute:                                0.751     0.751   0.0% |
SCF-cycle:                               105832.683  5679.046   5.2% |-|
 Davidson:                               75733.640 18458.425  16.8% |------|
  Apply H:                                7937.336  7816.883   7.1% |--|
   HMM T:                                  120.453   120.453   0.1% |
  Subspace diag:                         13116.373     0.416   0.0% |
   calc_h_matrix:                         9823.013  1987.777   1.8% ||
    Apply H:                              7835.236  7705.190   7.0% |--|
     HMM T:                                130.046   130.046   0.1% |
   diagonalize:                            454.198   454.198   0.4% |
   rotate_psi:                            2838.746  2838.746   2.6% ||
  calc. matrices:                        28248.387 12601.067  11.5% |----|
   Apply H:                              15647.320 15408.262  14.0% |-----|
    HMM T:                                 239.058   239.058   0.2% |
  diagonalize:                            2709.730  2709.730   2.5% ||
  rotate_psi:                             5263.390  5263.390   4.8% |-|
 Density:                                 8980.569     0.089   0.0% |
  Atomic density matrices:                  42.012    42.012   0.0% |
  Mix:                                    4181.676  4181.676   3.8% |-|
  Multipole moments:                         1.890     1.890   0.0% |
  Pseudo density:                         4754.902  4754.827   4.3% |-|
   Symmetrize density:                       0.075     0.075   0.0% |
 Hamiltonian:                            15012.391    37.697   0.0% |
  Atomic:                                  751.823   271.445   0.2% |
   XC Correction:                          480.379   480.379   0.4% |
  Calculate atomic Hamiltonians:          3484.174  3484.174   3.2% ||
  Communicate:                             122.015   122.015   0.1% |
  Poisson:                                   9.387     9.387   0.0% |
  XC 3D grid:                            10607.296  1566.283   1.4% ||
   VdW-DF integral:                       9041.013   362.396   0.3% |
    Convolution:                           564.285   564.285   0.5% |
    FFT:                                   301.100   301.100   0.3% |
    gather:                               3478.495  3478.495   3.2% ||
    hmm1:                                  183.099   183.099   0.2% |
    hmm2:                                  434.787   434.787   0.4% |
    iFFT:                                  317.256   317.256   0.3% |
    potential:                            3399.575    41.113   0.0% |
     collect:                              511.997   511.997   0.5% |
     p1:                                  1564.397  1564.397   1.4% ||
     p2:                                   618.825   618.825   0.6% |
     sum:                                  663.244   663.244   0.6% |
    splines:                                 0.020     0.020   0.0% |
 Orthonormalize:                           427.037     0.036   0.0% |
  calc_s_matrix:                            47.088    47.088   0.0% |
  inverse-cholesky:                         88.768    88.768   0.1% |
  projections:                             220.080   220.080   0.2% |
  rotate_psi_s:                             71.066    71.066   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     611.549   611.549   0.6% |
-------------------------------------------------------------------
Total:                                             109848.110 100.0%

Memory usage: 1.30 GiB
Date: Tue Oct 18 19:58:08 2022
