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

User:   thorkong@node027.cluster
Date:   Mon Oct 17 13:19:31 2022
Arch:   x86_64
Pid:    38360
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: -2581817.792169

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: 243.12 MiB
  Calculator: 788.46 MiB
    Density: 42.61 MiB
      Arrays: 17.67 MiB
      Localized functions: 18.14 MiB
      Mixer: 6.80 MiB
    Hamiltonian: 12.00 MiB
      Arrays: 11.56 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.44 MiB
    Wavefunctions: 733.85 MiB
      Arrays psit_nG: 343.07 MiB
      Eigensolver: 373.04 MiB
      Projections: 1.77 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: 66
Number of atomic orbitals: 966
Number of bands in calculation: 411
Number of valence electrons: 678
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                              
                                              
                                              
                                              
                     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                     
                                              
                                              
                                              
                                              

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)

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 13:25:17 -5155.244350
iter:   2 13:26:17 -5216.406884  +1.61  -0.64
iter:   3 13:27:26 -4869.818524  +1.30  -0.67
iter:   4 13:28:17 -4732.266831  +0.14  -0.85
iter:   5 13:29:08 -4751.525247  -0.18  -1.07
iter:   6 13:30:02 -4551.599536  -1.05  -1.04
iter:   7 13:30:47 -4527.637476  -1.56  -1.44
iter:   8 13:31:32 -4524.320088  -1.77  -1.51
iter:   9 13:32:18 -4521.023095  -2.95  -1.47
iter:  10 13:33:04 -4526.664648  -2.68  -1.50
iter:  11 13:33:53 -4518.836752  -2.77  -1.49
iter:  12 13:34:45 -4530.532403  -1.88  -1.54
iter:  13 13:35:39 -4520.583778  -2.85  -1.48
iter:  14 13:36:32 -4514.465259  -2.39  -1.60
iter:  15 13:37:20 -4512.860451  -2.68  -1.63
iter:  16 13:38:05 -4512.293494  -2.62  -1.70
iter:  17 13:38:50 -4516.899422  -2.80  -1.75
iter:  18 13:39:37 -4515.883026  -3.23  -1.65
iter:  19 13:40:28 -4515.467011  -2.18  -1.70
iter:  20 13:41:19 -4512.114710  -3.29  -1.76
iter:  21 13:42:10 -4511.913004  -3.65  -2.01
iter:  22 13:43:00 -4511.948919c -3.01  -2.10
iter:  23 13:43:50 -4511.802320c -4.06  -2.23
iter:  24 13:44:40 -4511.630719c -3.63  -2.29
iter:  25 13:45:30 -4511.889013c -3.84  -2.44
iter:  26 13:46:20 -4511.597249c -4.21  -2.29
iter:  27 13:47:15 -4511.690733c -4.07  -2.63
iter:  28 13:48:12 -4511.578499c -4.41  -2.50
iter:  29 13:49:03 -4511.579499c -4.33  -2.78
iter:  30 13:49:55 -4511.561384c -4.48  -2.80
iter:  31 13:50:46 -4511.556337c -4.74  -3.02
iter:  32 13:51:44 -4511.555793c -6.02  -3.13
iter:  33 13:52:41 -4511.551517c -5.20  -3.14
iter:  34 13:53:39 -4511.551808c -4.98  -3.17
iter:  35 13:54:31 -4511.551193c -5.97  -3.45
iter:  36 13:55:26 -4511.551297c -5.52  -3.48
iter:  37 13:56:25 -4511.551181c -6.64  -3.58
iter:  38 13:57:15 -4511.551143c -7.18  -3.57
iter:  39 13:58:16 -4511.551645c -5.72  -3.67
iter:  40 13:59:16 -4511.551535c -7.02  -3.87
iter:  41 14:00:18 -4511.551360c -7.00  -3.94
iter:  42 14:01:13 -4511.551201c -6.69  -4.12c
iter:  43 14:02:06 -4511.551158c -7.65c -4.41c

Converged after 43 iterations.

Dipole moment: (-21.435320, -20.683531, -0.207279) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +550.704250
Potential:     -560.440437
External:        +0.000000
XC:            -4500.679738
Entropy (-ST):   -0.862638
Local:           -0.703914
--------------------------
Free energy:   -4511.982477
Extrapolated:  -4511.551158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.77151    1.64790
  0   338      0.84151    1.39834
  0   339      0.90260    1.11570
  0   340      0.94782    0.89056

  1   337      0.75584    1.69108
  1   338      0.77411    1.64030
  1   339      0.90278    1.11481
  1   340      0.97550    0.75670


Fermi level: 0.92584

No gap

Forces in eV/Ang:
  0 Cu    0.03558   -0.01284    0.04299
  1 Cu   -0.11356    0.15512    0.16228
  2 Cu    0.16604   -0.33361    0.16467
  3 Cu    0.44987   -0.01135    0.24150
  4 Cu   -0.06619    0.01821   -0.10696
  5 Cu   -0.05852    0.01165   -0.08723
  6 Cu    0.05039   -0.01149   -0.01633
  7 Cu    0.02913   -0.04096   -0.02559
  8 Cu    0.01968   -0.00869    0.02204
  9 Cu    0.01105    0.00006    0.01182
 10 Cu   -0.00213   -0.00772   -0.02807
 11 Cu   -0.00199   -0.00782   -0.04119
 12 Cu   -0.00593    0.00496   -0.04543
 13 Cu   -0.01147   -0.00287   -0.00788
 14 Cu    0.02183   -0.00587   -0.01276
 15 Cu    0.00170   -0.01166   -0.04969
 16 Cu   -0.02451    0.02374   -0.01994
 17 Cu    0.06132    0.00151    0.10522
 18 Cu   -0.04859    0.01804    0.00526
 19 Cu   -0.03427   -0.02207    0.04315
 20 Cu    0.10733   -0.02266   -0.18577
 21 Cu    0.12050   -0.19048   -0.05843
 22 Cu   -0.01951   -0.14027    0.16673
 23 Cu    0.17079    0.11420   -0.14339
 24 Cu   -0.01420   -0.01644    0.15951
 25 Cu    0.14390   -0.10639   -0.01794
 26 Cu   -0.01378    0.04093   -0.01272
 27 Cu    0.03799   -0.00643   -0.06539
 28 Cu    0.00036   -0.00806    0.03343
 29 Cu    0.01381   -0.00243   -0.01331
 30 Cu   -0.01705    0.01311   -0.01938
 31 Cu    0.01679    0.00133   -0.04230
 32 Cu   -0.03193   -0.02266    0.15164
 33 Cu   -0.01260    0.04683    0.03900
 34 Cu   -0.00130   -0.05686    0.01491
 35 Cu    0.19618   -0.07917    0.13118
 36 Cu   -0.20565    0.08367   -0.12690
 37 Cu   -0.36623   -0.03106    0.57337
 38 Cu    0.00270   -0.00477    0.01649
 39 Cu    0.01088    0.00897   -0.15058
 40 Cu   -0.01591   -0.00511    0.01693
 41 Cu   -0.01236    0.00395    0.03607
 42 Cu   -0.01686    0.00274   -0.01110
 43 Cu    0.01058    0.00105    0.04881
 44 Cu    0.08646   -0.00082    0.10296
 45 Cu   -0.00775   -0.06459    0.04051
 46 Cu   -0.15651    0.11490    0.05335
 47 Cu   -0.25729    0.11936    0.23104
 48 Cu   -0.00602    0.24914   -0.20852
 49 Cu   -0.02616    0.01271   -0.05810
 50 Cu   -0.01515    0.01122    0.02932
 51 Cu   -0.00437    0.00320    0.01500
 52 Cu    0.05702   -0.01196    0.06070
 53 Cu   -0.19900    0.17619    0.11356
 54 Cl    2.52200   -0.23318   -0.21565
 55 Cl   -0.77501    0.35102    0.00096
 56 Cl   -3.60505   -0.30821   -0.33769
 57 Cl    3.53839   -1.03805   -0.67227
 58 Cl   -2.96468   -1.41127    0.55063
 59 Cl    2.38104    0.74465   -0.24042
 60 Cl    1.69035   -0.45755    0.24184
 61 Cl   -2.52565    0.60890   -0.66653
 62 Cl    1.70807   -3.17452   -0.13702
 63 Cl   -1.52756    1.65559    0.07874
 64 Cl   -1.45911   -1.42232   -0.18122
 65 Cl    1.00725    4.70763    0.28855

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                      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                      
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.885637   -0.012261   10.035461    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.170778    2.213823    9.974755    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.275665   -0.008508   10.042786    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.581735    2.249689   10.050954    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.903090    3.014422   12.128296    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584829    0.751680   12.152366    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.503690    3.020860   12.123558    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204932    0.770451   12.118946    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510625    1.510903   14.274474    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818207    3.779204   14.273455    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895569    1.506786   14.281681    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204662    3.778773   14.273885    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898077   -0.005999   16.437371    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202352    2.263367   16.410922    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272078   -0.001926   16.414486    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580277    2.267236   16.415996    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897756    3.020501   18.534054    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577052    0.759640   18.539925    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.515446    3.018129   18.558056    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217356    0.768412   18.567704    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.486909    1.471803   20.713624    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.845688    3.818287   20.715639    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.871957    1.506871   20.658410    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.186274    3.798817   20.641135    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.532509    4.558540    9.960727    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873935    4.529639   10.028466    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212556    5.277902   12.126013    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801082    5.268334   12.112682    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121901    6.047305   14.245588    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517239    6.046570   14.277659    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510403    4.532369   16.409466    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889330    4.532981   16.404804    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203465    5.282783   18.540811    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813965    5.267765   18.567245    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131300    6.043203   20.650676    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509453    6.062700   20.653942    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.507111   -0.027445   10.032358    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.823113    2.240669   10.062139    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121513    3.020972   12.150766    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815851    0.756217   12.143435    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131918    1.510347   14.278936    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440304    3.775289   14.270133    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503399   -0.004499   16.402785    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817169    2.264227   16.410000    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116699    3.026522   18.557898    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805822    0.760537   18.555177    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.142067    1.505736   20.656259    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.442816    3.790402   20.655185    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143092    4.533036   10.021667    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443057    5.280080   12.145749    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749769    6.044369   14.268079    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125269    4.536205   16.404353    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434977    5.288974   18.530631    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.740413    6.037532   20.650976    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.251720    2.654631   22.658288    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.820959    3.381405    8.014903    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.951576    4.895057   23.041932    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.062664    1.084696    7.600569    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.734701    5.684737    7.646165    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.176353    0.323596   23.086442    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.910352    4.911058   23.067821    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.072232    1.130772    7.600350    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.596658    5.758903    7.618527    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.314265    0.261372   23.099677    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.475162    2.558845   22.660953    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.838624    3.144865    8.011317    ( 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 14:03:29 -4518.019338  -1.66
iter:   2 14:04:22 -4528.605166  -1.96  -1.92
iter:   3 14:05:07 -4518.120344  -2.14  -1.64
iter:   4 14:05:51 -4515.717914  -3.37  -1.96
iter:   5 14:06:44 -4515.507453  -4.18  -2.26
iter:   6 14:07:35 -4515.260944  -3.28  -2.31
iter:   7 14:08:28 -4515.273295c -4.02  -2.40
iter:   8 14:09:24 -4515.213807c -3.61  -2.40
iter:   9 14:10:11 -4515.051074c -4.69  -2.47
iter:  10 14:11:00 -4515.278206c -3.98  -2.71
iter:  11 14:11:50 -4515.018910c -3.95  -2.37
iter:  12 14:12:51 -4515.019875c -4.37  -2.99
iter:  13 14:13:42 -4515.018435c -4.97  -3.05
iter:  14 14:14:32 -4515.008647c -5.21  -3.04
iter:  15 14:15:21 -4515.010002c -5.57  -3.35
iter:  16 14:16:10 -4515.008050c -5.98  -3.43
iter:  17 14:17:02 -4515.008903c -5.51  -3.60
iter:  18 14:18:02 -4515.007894c -6.23  -3.69
iter:  19 14:19:02 -4515.008253c -6.28  -3.77
iter:  20 14:19:57 -4515.008147c -6.91  -3.98
iter:  21 14:20:54 -4515.008027c -7.07  -4.10c
iter:  22 14:21:52 -4515.008341c -7.20  -4.08c
iter:  23 14:22:51 -4515.008137c -7.36  -4.18c
iter:  24 14:23:40 -4515.008203c -7.62c -4.30c

Converged after 24 iterations.

Dipole moment: (-33.499624, -22.220278, -0.077261) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +528.908375
Potential:     -546.113034
External:        +0.000000
XC:            -4496.624050
Entropy (-ST):   -0.865543
Local:           -0.746723
--------------------------
Free energy:   -4515.440974
Extrapolated:  -4515.008203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61139    1.56542
  0   338      0.66571    1.35325
  0   339      0.70359    1.17787
  0   340      0.75865    0.90474

  1   337      0.52136    1.79720
  1   338      0.55827    1.71937
  1   339      0.73241    1.03562
  1   340      0.76630    0.86701


Fermi level: 0.73954

No gap

Forces in eV/Ang:
  0 Cu   -0.01154    0.03687   -0.07769
  1 Cu   -0.04298    0.15086    0.09733
  2 Cu    0.09508   -0.12961   -0.25616
  3 Cu    0.14293   -0.10147   -0.18156
  4 Cu   -0.06116    0.02035   -0.05697
  5 Cu   -0.04034    0.00168   -0.04468
  6 Cu    0.01775    0.00400    0.03852
  7 Cu    0.01469   -0.03588   -0.01357
  8 Cu    0.00892   -0.00875    0.00816
  9 Cu    0.00806    0.00312    0.00640
 10 Cu    0.00249   -0.00354   -0.04000
 11 Cu   -0.00461   -0.01016   -0.04789
 12 Cu   -0.00875    0.00699   -0.02626
 13 Cu   -0.01198   -0.00477    0.00384
 14 Cu    0.01817   -0.00473    0.00834
 15 Cu    0.00329   -0.01367   -0.03172
 16 Cu   -0.04324    0.01557    0.01887
 17 Cu    0.04188    0.00191    0.10273
 18 Cu   -0.02629    0.01087   -0.00942
 19 Cu   -0.03036   -0.02538    0.03313
 20 Cu    0.03609    0.05567   -0.10289
 21 Cu    0.06651   -0.11931   -0.11007
 22 Cu   -0.01936   -0.12230    0.05437
 23 Cu    0.10981    0.08010    0.09506
 24 Cu   -0.01823   -0.06736    0.12924
 25 Cu    0.13926    0.01559   -0.13563
 26 Cu   -0.00537    0.03388    0.01476
 27 Cu    0.03520    0.00594   -0.04119
 28 Cu    0.00343   -0.00482    0.02473
 29 Cu    0.00982   -0.00154   -0.01402
 30 Cu   -0.01194    0.01114   -0.00436
 31 Cu    0.01275    0.00318   -0.02159
 32 Cu   -0.02608    0.00871    0.10722
 33 Cu   -0.00587    0.03145    0.03111
 34 Cu    0.02112   -0.05829    0.09041
 35 Cu    0.09825   -0.07237    0.23727
 36 Cu   -0.08682    0.08960   -0.28107
 37 Cu   -0.10733   -0.03767   -0.03302
 38 Cu    0.02647    0.00991    0.01261
 39 Cu    0.00988   -0.02271   -0.07963
 40 Cu   -0.00939   -0.00781    0.00901
 41 Cu   -0.00761    0.00491    0.02636
 42 Cu   -0.01057    0.00272    0.00245
 43 Cu    0.00898    0.00168    0.05166
 44 Cu    0.08471   -0.00087    0.07157
 45 Cu    0.00299   -0.05530    0.01973
 46 Cu   -0.11861    0.00153    0.12495
 47 Cu   -0.11831    0.14640    0.36880
 48 Cu   -0.02310    0.12144   -0.24027
 49 Cu   -0.03167    0.00532   -0.07265
 50 Cu   -0.01458    0.00865    0.00680
 51 Cu   -0.00583    0.00038    0.03025
 52 Cu    0.04380   -0.01378    0.05109
 53 Cu   -0.12062    0.11781    0.33458
 54 Cl    1.64508    0.06636   -0.14593
 55 Cl   -0.73911    0.12946    0.07596
 56 Cl   -2.68683   -0.26245   -0.68808
 57 Cl    2.56094   -0.57537    0.06830
 58 Cl   -1.89791   -0.20702    0.51965
 59 Cl    1.52732   -0.02806   -0.25432
 60 Cl    0.84812    0.02252    0.02773
 61 Cl   -1.02161   -0.10972   -0.14873
 62 Cl    0.62858   -1.46733    0.21887
 63 Cl   -0.89414    1.03054   -0.17046
 64 Cl   -0.46201   -0.84685   -0.21582
 65 Cl    0.42730    2.14136    0.44883

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                      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                      
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.887113   -0.012794   10.037244    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.166068    2.220256    9.981485    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.282551   -0.022342   10.049615    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.600391    2.249218   10.060968    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900345    3.015177   12.123860    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.582403    0.752163   12.148748    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.505779    3.020383   12.122880    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206140    0.768753   12.117885    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511441    1.510543   14.275388    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818665    3.779206   14.273945    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895481    1.506466   14.280517    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204580    3.778448   14.272177    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897831   -0.005794   16.435487    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201877    2.263248   16.410595    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272984   -0.002170   16.413956    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580348    2.266753   16.413935    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896740    3.021486   18.533227    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579595    0.759703   18.544289    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.513431    3.018877   18.558274    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215935    0.767497   18.569494    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.491360    1.470864   20.705920    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.850685    3.810387   20.713216    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.871148    1.501054   20.665325    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.193356    3.803553   20.635188    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.531920    4.557858    9.967342    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.879903    4.525227   10.027722    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211984    5.279599   12.125486    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.802658    5.268068   12.109971    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121916    6.046970   14.246975    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517812    6.046470   14.277107    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509696    4.532912   16.408662    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890027    4.533036   16.403050    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202141    5.281844   18.547100    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813442    5.269707   18.568862    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131246    6.040845   20.651295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.517588    6.059417   20.659382    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.498582   -0.023976   10.027095    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.807925    2.239381   10.085916    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121625    3.020774   12.151450    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816303    0.756589   12.137190    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131259    1.510135   14.279638    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439792    3.775452   14.271628    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502700   -0.004386   16.402325    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817608    2.264270   16.412024    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120285    3.026488   18.562167    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805500    0.757859   18.556857    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.135576    1.510501   20.658472    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432147    3.795351   20.664767    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.142843    4.543368   10.013019    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441972    5.280608   12.143339    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749141    6.044834   14.269295    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125088    4.536338   16.404975    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.437341    5.288478   18.533148    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.732160    6.044838   20.655685    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.356306    2.644961   22.649345    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.788820    3.395962    8.014943    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.802076    4.882276   23.027928    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.209400    1.041648    7.572691    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.611757    5.626213    7.668999    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.275094    0.354476   23.076472    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.980450    4.892084   23.077850    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.967495    1.156023    7.572709    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.667491    5.627257    7.612845    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.250918    0.330028   23.102943    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.414654    2.499863   22.653438    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.880394    3.340088    8.023283    ( 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 14:24:58 -4519.092440  -1.79
iter:   2 14:25:57 -4520.894156  -2.06  -1.92
iter:   3 14:26:54 -4517.915641  -2.62  -1.91
iter:   4 14:27:48 -4517.096555  -3.28  -2.14
iter:   5 14:28:46 -4516.967757  -4.53  -2.38
iter:   6 14:29:32 -4516.813760c -3.76  -2.46
iter:   7 14:30:16 -4516.783206c -4.08  -2.63
iter:   8 14:31:01 -4516.793726c -4.38  -2.77
iter:   9 14:31:48 -4516.844642c -4.12  -2.77
iter:  10 14:32:33 -4516.796185c -4.50  -2.62
iter:  11 14:33:23 -4516.772381c -4.39  -2.79
iter:  12 14:34:17 -4516.756674c -5.50  -3.06
iter:  13 14:35:19 -4516.756712c -5.85  -3.32
iter:  14 14:36:28 -4516.755556c -5.89  -3.38
iter:  15 14:37:42 -4516.756049c -5.57  -3.48
iter:  16 14:38:36 -4516.755477c -5.66  -3.67
iter:  17 14:39:25 -4516.755740c -6.30  -3.86
iter:  18 14:40:15 -4516.755294c -6.29  -3.88
iter:  19 14:41:02 -4516.755394c -6.95  -4.01c
iter:  20 14:41:57 -4516.755646c -7.22  -4.09c
iter:  21 14:42:46 -4516.755423c -7.20  -4.17c
iter:  22 14:43:35 -4516.755500c -7.64c -4.32c

Converged after 22 iterations.

Dipole moment: (-34.210273, -21.853856, -0.033309) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +517.301568
Potential:     -538.132521
External:        +0.000000
XC:            -4494.826199
Entropy (-ST):   -0.805985
Local:           -0.695356
--------------------------
Free energy:   -4517.158493
Extrapolated:  -4516.755500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.58163    1.44318
  0   338      0.62436    1.25666
  0   339      0.66407    1.06391
  0   340      0.69552    0.90700

  1   337      0.32338    1.94333
  1   338      0.39198    1.89053
  1   339      0.69071    0.93091
  1   340      0.75139    0.64371


Fermi level: 0.67687

No gap

Forces in eV/Ang:
  0 Cu   -0.09096    0.09934   -0.18173
  1 Cu    0.00579    0.09877    0.10076
  2 Cu    0.06309    0.04418   -0.50134
  3 Cu   -0.06646   -0.18647   -0.44790
  4 Cu   -0.04248    0.02890    0.00571
  5 Cu   -0.02359   -0.00743    0.00810
  6 Cu   -0.02302    0.02537    0.09410
  7 Cu   -0.00061   -0.02786   -0.00298
  8 Cu    0.00349   -0.00856   -0.00593
  9 Cu    0.00488    0.00381    0.00302
 10 Cu    0.00570    0.00112   -0.04891
 11 Cu   -0.00613   -0.00988   -0.04721
 12 Cu   -0.01118    0.00911   -0.01329
 13 Cu   -0.01036   -0.00446    0.00979
 14 Cu    0.01416   -0.00381    0.02330
 15 Cu    0.00324   -0.01582   -0.01700
 16 Cu   -0.05591    0.01141    0.05081
 17 Cu    0.02162    0.00144    0.10450
 18 Cu   -0.00423    0.00299   -0.02014
 19 Cu   -0.02825   -0.02845    0.02756
 20 Cu   -0.01626    0.09945   -0.08759
 21 Cu    0.02329   -0.02250   -0.20075
 22 Cu   -0.03584   -0.12494   -0.20427
 23 Cu    0.06268    0.06559    0.21775
 24 Cu   -0.01581   -0.08073    0.18256
 25 Cu    0.11477    0.10796   -0.16022
 26 Cu   -0.00346    0.01716    0.04474
 27 Cu    0.03311    0.01656   -0.02586
 28 Cu    0.00606   -0.00364    0.01949
 29 Cu    0.00602   -0.00376   -0.01512
 30 Cu   -0.00958    0.00793    0.01017
 31 Cu    0.01140    0.00555   -0.00675
 32 Cu   -0.02214    0.03798    0.06354
 33 Cu    0.00264    0.01637    0.02258
 34 Cu    0.05407   -0.06503    0.16041
 35 Cu    0.01110   -0.08050    0.26490
 36 Cu    0.02206    0.12486   -0.27019
 37 Cu    0.06092   -0.06810   -0.30141
 38 Cu    0.04627    0.02089    0.01410
 39 Cu    0.01185   -0.05910   -0.00379
 40 Cu   -0.00814   -0.00946    0.00458
 41 Cu   -0.00281    0.00628    0.01723
 42 Cu   -0.00456    0.00364    0.01494
 43 Cu    0.00645    0.00153    0.05197
 44 Cu    0.07825   -0.00290    0.03795
 45 Cu    0.01606   -0.04184   -0.00211
 46 Cu   -0.06936   -0.08411    0.12422
 47 Cu   -0.01085    0.16603    0.46049
 48 Cu   -0.01620    0.07846    0.13661
 49 Cu   -0.02953   -0.00089   -0.08703
 50 Cu   -0.01346    0.00613   -0.01216
 51 Cu   -0.00673   -0.00230    0.04098
 52 Cu    0.03015   -0.01731    0.04103
 53 Cu   -0.05942    0.06377    0.44772
 54 Cl    0.98078    0.29867    0.03086
 55 Cl   -0.57612   -0.12437   -0.08281
 56 Cl   -2.04532   -0.28240   -0.97916
 57 Cl    1.84553    0.07171    0.70200
 58 Cl   -0.96500    0.96126    0.13539
 59 Cl    0.80138   -0.67305   -0.11253
 60 Cl    0.31227    0.31928   -0.12342
 61 Cl   -0.25913   -0.63135    0.12351
 62 Cl   -0.17352   -0.59293    0.40650
 63 Cl   -0.30974    0.47361   -0.28480
 64 Cl    0.25524   -0.15366   -0.01685
 65 Cl    0.07206    0.10970    0.07181

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                      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                      
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.880497   -0.005366   10.023807    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.165622    2.228950    9.990386    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.288627   -0.021596   10.012908    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.598864    2.234999   10.028910    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896610    3.017510   12.123459    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.580158    0.751691   12.148682    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.504428    3.022216   12.129884    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206320    0.766322   12.117460    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511859    1.509826   14.275110    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819121    3.779495   14.274266    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895896    1.506491   14.276591    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204099    3.777639   14.268278    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896938   -0.005065   16.434126    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201002    2.262887   16.411276    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274227   -0.002504   16.415623    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580607    2.265463   16.412260    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892312    3.022536   18.536922    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581711    0.759823   18.553029    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512732    3.019244   18.556789    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213527    0.765168   18.571919    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.490965    1.478223   20.697834    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.853390    3.807197   20.697547    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.868280    1.490492   20.651146    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.199438    3.809414   20.650571    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530612    4.551612    9.982420    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.889722    4.532579   10.015440    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211614    5.281219   12.128777    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805463    5.269272   12.107501    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122378    6.046632   14.248713    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518375    6.046166   14.275857    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508837    4.533615   16.409282    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891021    4.533468   16.402209    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200214    5.284545   18.553098    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813544    5.271313   18.570877    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.135333    6.035473   20.663567    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.519960    6.052699   20.680479    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.498650   -0.013862   10.005631    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.809685    2.233978   10.067547    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.125152    3.022320   12.152647    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817286    0.752180   12.135728    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130518    1.509378   14.280117    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439483    3.775959   14.273215    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502223   -0.004088   16.403370    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818179    2.264394   16.416343    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126889    3.026263   18.565846    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806657    0.754185   18.557012    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.129099    1.505023   20.668301    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.429318    3.808864   20.701464    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.141568    4.551257   10.021745    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439530    5.280639   12.136292    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748002    6.045387   14.268602    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124544    4.536188   16.408197    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440071    5.287073   18.536731    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.726105    6.051045   20.690499    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.450301    2.665776   22.650002    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.739117    3.389275    8.008675    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.618964    4.858472   22.951094    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.376852    1.038986    7.620644    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.515506    5.688049    7.683554    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.354393    0.309281   23.066069    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.017298    4.912710   23.070384    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.928159    1.112929    7.576870    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.667664    5.557564    7.642580    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.215531    0.378831   23.081975    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.422615    2.477125   22.650747    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.893711    3.385120    8.030975    ( 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 14:44:53 -4524.140646  -1.86
iter:   2 14:45:43 -4527.188449  -1.63  -1.71
iter:   3 14:46:32 -4519.688863  -2.23  -1.80
iter:   4 14:47:27 -4518.714476  -3.01  -2.07
iter:   5 14:48:18 -4518.339276  -4.28  -2.29
iter:   6 14:49:16 -4518.134075  -4.26  -2.43
iter:   7 14:50:08 -4518.110617c -4.10  -2.67
iter:   8 14:51:01 -4518.081872c -4.03  -2.74
iter:   9 14:51:53 -4518.074744c -4.54  -2.96
iter:  10 14:52:45 -4518.074541c -4.99  -3.02
iter:  11 14:53:37 -4518.083584c -4.79  -3.07
iter:  12 14:54:29 -4518.071126c -5.02  -3.01
iter:  13 14:55:17 -4518.070037c -5.90  -3.39
iter:  14 14:56:04 -4518.069121c -5.69  -3.50
iter:  15 14:56:54 -4518.068571c -5.70  -3.70
iter:  16 14:57:52 -4518.068790c -6.65  -3.78
iter:  17 14:58:42 -4518.068704c -7.14  -3.98
iter:  18 14:59:28 -4518.068668c -7.22  -4.07c
iter:  19 15:00:14 -4518.068782c -6.81  -4.11c
iter:  20 15:00:59 -4518.068685c -7.18  -4.27c
iter:  21 15:01:44 -4518.068690c -7.91c -4.39c

Converged after 21 iterations.

Dipole moment: (-33.830294, -22.540579, -0.022634) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +512.499331
Potential:     -534.947069
External:        +0.000000
XC:            -4494.574623
Entropy (-ST):   -0.759478
Local:           -0.666590
--------------------------
Free energy:   -4518.448429
Extrapolated:  -4518.068690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.60221    1.42468
  0   338      0.64233    1.24754
  0   339      0.67976    1.06556
  0   340      0.71427    0.89352

  1   337      0.27982    1.96836
  1   338      0.38429    1.91262
  1   339      0.70261    0.95143
  1   340      0.76456    0.65623


Fermi level: 0.69289

No gap

Forces in eV/Ang:
  0 Cu   -0.08491    0.07295   -0.23880
  1 Cu    0.01656    0.07771    0.13061
  2 Cu    0.04937    0.03486   -0.41605
  3 Cu   -0.06167   -0.10711   -0.45006
  4 Cu   -0.06592    0.01727   -0.05522
  5 Cu   -0.02404    0.00182   -0.05851
  6 Cu    0.01476   -0.00994    0.03862
  7 Cu   -0.00725   -0.02925   -0.03932
  8 Cu    0.00283   -0.00606   -0.00095
  9 Cu    0.00568    0.00068    0.00763
 10 Cu    0.00637    0.00406   -0.03819
 11 Cu   -0.00826   -0.00540   -0.01604
 12 Cu   -0.01329    0.00807   -0.00581
 13 Cu   -0.01019    0.00010    0.01222
 14 Cu    0.00982   -0.00115    0.02674
 15 Cu    0.00452   -0.01616   -0.00861
 16 Cu   -0.04725    0.04114    0.08678
 17 Cu   -0.01441   -0.02019    0.07448
 18 Cu   -0.01340    0.00791   -0.00991
 19 Cu   -0.00160   -0.04949    0.00540
 20 Cu   -0.03381    0.11049   -0.05884
 21 Cu   -0.00627   -0.01292   -0.23564
 22 Cu   -0.02793   -0.02959   -0.16764
 23 Cu    0.02603    0.02520    0.17687
 24 Cu    0.00559   -0.08858    0.16173
 25 Cu    0.03288    0.09958   -0.10736
 26 Cu   -0.01237    0.04192   -0.01659
 27 Cu    0.01430    0.04678   -0.00696
 28 Cu    0.00927   -0.00480    0.01432
 29 Cu    0.00015   -0.00488   -0.00721
 30 Cu   -0.00942    0.00415    0.01062
 31 Cu    0.01026    0.00358    0.00334
 32 Cu   -0.02348    0.03228    0.10092
 33 Cu    0.00581    0.02757    0.02897
 34 Cu    0.05110   -0.03027    0.20697
 35 Cu   -0.01266   -0.06359    0.17879
 36 Cu    0.03153    0.10602   -0.15960
 37 Cu    0.05875   -0.02817   -0.22130
 38 Cu    0.03717   -0.02628   -0.04879
 39 Cu    0.01982   -0.03338   -0.07758
 40 Cu   -0.00907   -0.00694    0.00326
 41 Cu   -0.00085    0.01031    0.01455
 42 Cu    0.00131    0.00267    0.01573
 43 Cu    0.00533   -0.00043    0.03436
 44 Cu    0.08254   -0.00847    0.04993
 45 Cu    0.01407   -0.03809    0.03372
 46 Cu   -0.02298   -0.07371    0.08782
 47 Cu    0.01840    0.05256    0.39577
 48 Cu    0.00591    0.03301    0.20662
 49 Cu    0.00129    0.01766   -0.08383
 50 Cu   -0.00971   -0.00017   -0.01221
 51 Cu   -0.00476   -0.00368    0.03824
 52 Cu    0.02754   -0.01325    0.08426
 53 Cu   -0.02259    0.06843    0.37054
 54 Cl    0.54773    0.53022    0.06455
 55 Cl   -0.19996   -0.41072   -0.11910
 56 Cl   -1.57408   -0.18855   -1.16019
 57 Cl    1.55098   -0.00640    1.01526
 58 Cl   -0.68720    0.85519    0.01465
 59 Cl    0.52379   -0.63372   -0.04628
 60 Cl   -0.08425    0.15720   -0.10506
 61 Cl    0.08477   -0.35415    0.12999
 62 Cl   -0.54056   -0.05410    0.36211
 63 Cl    0.10858   -0.03027   -0.24338
 64 Cl    0.44937    0.12396    0.03313
 65 Cl   -0.21117   -0.23325   -0.00916

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                      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                      
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.873882    0.002062   10.010371    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.165175    2.237644    9.999287    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.294703   -0.020850    9.976202    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.597336    2.220781    9.996852    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892875    3.019842   12.123057    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.577914    0.751218   12.148616    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.503077    3.024049   12.136887    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206501    0.763891   12.117034    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512278    1.509109   14.274833    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819577    3.779784   14.274587    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896311    1.506516   14.272666    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203619    3.776829   14.264379    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896044   -0.004336   16.432764    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200127    2.262527   16.411956    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275470   -0.002838   16.417289    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580866    2.264173   16.410584    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887883    3.023586   18.540617    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583828    0.759944   18.561769    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512033    3.019611   18.555304    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211119    0.762840   18.574344    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.490570    1.485583   20.689748    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.856095    3.804007   20.681878    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.865412    1.479930   20.636967    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205521    3.815276   20.665954    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.529303    4.545366    9.997499    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.899542    4.539930   10.003159    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211244    5.282838   12.132068    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808268    5.270477   12.105031    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122840    6.046293   14.250451    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518939    6.045862   14.274607    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507978    4.534318   16.409901    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892016    4.533899   16.401367    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198288    5.287247   18.559096    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813646    5.272918   18.572893    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.139421    6.030101   20.675839    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.522331    6.045981   20.701576    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.498718   -0.003748    9.984166    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811445    2.228576   10.049179    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128679    3.023865   12.153844    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818269    0.747772   12.134266    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129776    1.508621   14.280596    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439173    3.776465   14.274803    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.501746   -0.003791   16.404415    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818751    2.264518   16.420662    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.133493    3.026037   18.569525    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807813    0.750510   18.557168    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.122622    1.499546   20.678130    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.426489    3.822377   20.738162    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.140294    4.559146   10.030471    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437088    5.280670   12.129244    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746864    6.045939   14.267910    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124000    4.536038   16.411420    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.442800    5.285668   18.540313    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.720050    6.057251   20.725312    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.544295    2.686590   22.650658    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.689415    3.382588    8.002407    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.435852    4.834668   22.874260    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.544303    1.036324    7.668598    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.419255    5.749885    7.698109    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.433693    0.264086   23.055667    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.054146    4.933336   23.062918    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.888823    1.069835    7.581031    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.667838    5.487871    7.672315    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.180145    0.427634   23.061007    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.430576    2.454387   22.648057    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.907028    3.430152    8.038667    ( 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 15:02:54 -4524.245448  -1.88
iter:   2 15:03:39 -4527.142755  -1.71  -1.76
iter:   3 15:04:23 -4521.225109  -2.25  -1.84
iter:   4 15:05:09 -4519.221993  -3.01  -1.99
iter:   5 15:05:59 -4519.117205  -4.03  -2.41
iter:   6 15:06:55 -4518.972385c -3.79  -2.47
iter:   7 15:07:59 -4518.930060c -4.90  -2.64
iter:   8 15:08:55 -4518.933801c -4.19  -2.77
iter:   9 15:09:44 -4518.896514c -4.23  -2.81
iter:  10 15:10:43 -4518.892360c -4.88  -3.10
iter:  11 15:11:43 -4518.891922c -5.04  -3.28
iter:  12 15:12:43 -4518.891893c -5.80  -3.36
iter:  13 15:13:43 -4518.890929c -5.57  -3.45
iter:  14 15:14:49 -4518.892692c -5.65  -3.58
iter:  15 15:15:48 -4518.890620c -6.07  -3.53
iter:  16 15:16:50 -4518.890498c -6.56  -3.83
iter:  17 15:17:40 -4518.890494c -7.06  -3.89
iter:  18 15:18:29 -4518.890408c -6.53  -3.94
iter:  19 15:19:33 -4518.890457c -6.90  -4.10c
iter:  20 15:20:23 -4518.890413c -7.51c -4.36c

Converged after 20 iterations.

Dipole moment: (-33.020886, -22.468913, -0.020130) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +512.050010
Potential:     -534.892564
External:        +0.000000
XC:            -4494.996275
Entropy (-ST):   -0.752797
Local:           -0.675185
--------------------------
Free energy:   -4519.266811
Extrapolated:  -4518.890413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.65117    1.46332
  0   338      0.69920    1.25561
  0   339      0.72662    1.12364
  0   340      0.77623    0.87688

  1   337      0.32997    1.97089
  1   338      0.44644    1.90960
  1   339      0.75228    0.99598
  1   340      0.82884    0.63141


Fermi level: 0.75148

No gap

Forces in eV/Ang:
  0 Cu   -0.06013    0.03854   -0.27175
  1 Cu    0.02931    0.05277    0.17118
  2 Cu    0.01855    0.02600   -0.26174
  3 Cu   -0.05673   -0.00057   -0.38278
  4 Cu   -0.08157    0.01000   -0.10437
  5 Cu   -0.02243    0.01132   -0.11842
  6 Cu    0.04978   -0.04417   -0.00894
  7 Cu   -0.01149   -0.02943   -0.06803
  8 Cu    0.00317   -0.00422    0.00577
  9 Cu    0.00634   -0.00207    0.01510
 10 Cu    0.00592    0.00693   -0.02544
 11 Cu   -0.01171   -0.00012    0.01689
 12 Cu   -0.01495    0.00710    0.00374
 13 Cu   -0.00974    0.00495    0.01650
 14 Cu    0.00523    0.00081    0.03427
 15 Cu    0.00557   -0.01565    0.00490
 16 Cu   -0.03089    0.06805    0.11743
 17 Cu   -0.05209   -0.04406    0.04026
 18 Cu   -0.02218    0.01346   -0.00116
 19 Cu    0.02278   -0.06879   -0.02115
 20 Cu   -0.05599    0.10874   -0.06358
 21 Cu   -0.05250   -0.00533   -0.26814
 22 Cu   -0.02490    0.05645   -0.13666
 23 Cu   -0.00564   -0.00836    0.12887
 24 Cu    0.03660   -0.09075    0.17595
 25 Cu   -0.06318    0.08066    0.00713
 26 Cu   -0.02207    0.05791   -0.06643
 27 Cu   -0.00137    0.07483    0.01905
 28 Cu    0.01195   -0.00632    0.01051
 29 Cu   -0.00555   -0.00625    0.00020
 30 Cu   -0.01091    0.00063    0.01293
 31 Cu    0.00962    0.00159    0.01752
 32 Cu   -0.02061    0.02218    0.13405
 33 Cu    0.00533    0.03865    0.02676
 34 Cu    0.02047    0.02045    0.21118
 35 Cu   -0.03793   -0.04890    0.08598
 36 Cu    0.04311    0.09128   -0.04250
 37 Cu    0.06082    0.00713   -0.14469
 38 Cu    0.02242   -0.06946   -0.10240
 39 Cu    0.02319   -0.00520   -0.14265
 40 Cu   -0.01066   -0.00511    0.00152
 41 Cu    0.00152    0.01431    0.01116
 42 Cu    0.00723    0.00146    0.02027
 43 Cu    0.00472   -0.00322    0.01823
 44 Cu    0.07914   -0.01856    0.05003
 45 Cu    0.01234   -0.02829    0.06340
 46 Cu    0.02943   -0.05429    0.01489
 47 Cu    0.05676   -0.14576    0.11478
 48 Cu    0.03507   -0.00413    0.28397
 49 Cu    0.03274    0.03712   -0.07584
 50 Cu   -0.00601   -0.00651   -0.01300
 51 Cu   -0.00128   -0.00518    0.03745
 52 Cu    0.02434   -0.00733    0.12146
 53 Cu    0.03722    0.08076    0.22740
 54 Cl    0.17469    0.85426    0.04885
 55 Cl    0.20481   -0.82149   -0.15748
 56 Cl   -1.02483    0.03724   -0.94796
 57 Cl    1.10020   -0.10947    1.13577
 58 Cl   -0.39929    0.71025   -0.11336
 59 Cl    0.26193   -0.53877    0.04631
 60 Cl   -0.36873   -0.03878   -0.09155
 61 Cl    0.34926    0.01137    0.11911
 62 Cl   -0.81366    0.66789    0.17567
 63 Cl    0.36639   -0.76479   -0.10189
 64 Cl    0.57813    0.46195    0.06975
 65 Cl   -0.41821   -0.68514   -0.07391

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.867295    0.007884    9.987714    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.165968    2.246079   10.015055    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.299876   -0.021179    9.943792    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.596214    2.213834    9.959854    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.885680    3.021693   12.115804    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.575077    0.751757   12.140806    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.505790    3.022171   12.139600    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206088    0.760659   12.112528    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512805    1.508450   14.275199    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820256    3.779798   14.275739    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896855    1.506896   14.269045    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202664    3.776380   14.263250    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894667   -0.003521   16.432028    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199038    2.262635   16.413231    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276533   -0.002990   16.420083    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581340    2.262524   16.409739    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883714    3.028382   18.549384    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582100    0.757339   18.569127    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510021    3.020727   18.554556    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211111    0.757397   18.574520    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.487711    1.495566   20.680742    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.855027    3.800857   20.657679    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.862390    1.477327   20.622991    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.209261    3.818361   20.680195    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530799    4.536745   10.016506    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.901405    4.547636    9.997566    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209634    5.287409   12.129532    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809791    5.275553   12.104556    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123790    6.045693   14.252151    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518968    6.045321   14.273928    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506787    4.534783   16.410852    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893192    4.534212   16.401739    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195894    5.289737   18.571144    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813933    5.276353   18.575750    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.142619    6.028374   20.694654    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.522501    6.039247   20.717825    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.499971    0.007221    9.970408    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.813496    2.226201   10.035462    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131753    3.020361   12.148318    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.820222    0.745398   12.123885    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128665    1.507913   14.281034    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439033    3.777604   14.276487    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.501841   -0.003541   16.406073    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819384    2.264390   16.424176    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.142057    3.024796   18.575028    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809065    0.746589   18.561366    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.120233    1.494398   20.684121    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.426827    3.820837   20.764336    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.141769    4.564379   10.050482    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437724    5.283025   12.120859    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745849    6.045886   14.266987    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123632    4.535674   16.415343    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.445976    5.284466   18.549817    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.718048    6.066332   20.756616    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.617196    2.746851   22.652474    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.672692    3.331906    7.989845    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.261174    4.823394   22.777510    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.715576    1.021354    7.756007    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.328634    5.813127    7.701964    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.503868    0.214723   23.051845    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.060956    4.937791   23.055415    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.873964    1.053945    7.585734    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.630141    5.473352    7.696338    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.175000    0.415920   23.045280    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.459580    2.461835   22.649766    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.894889    3.442178    8.039838    ( 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 15:21:43 -4523.372588  -1.90
iter:   2 15:22:34 -4523.003991  -1.95  -1.87
iter:   3 15:23:24 -4519.936060  -2.91  -1.94
iter:   4 15:24:19 -4520.473139  -3.31  -2.43
iter:   5 15:25:16 -4519.742461  -3.85  -2.24
iter:   6 15:26:12 -4519.684302  -4.03  -2.69
iter:   7 15:26:59 -4519.694730c -3.98  -2.87
iter:   8 15:27:45 -4519.672411c -4.41  -2.81
iter:   9 15:28:40 -4519.663566c -5.43  -3.01
iter:  10 15:29:37 -4519.660386c -4.78  -3.14
iter:  11 15:30:29 -4519.661995c -5.53  -3.21
iter:  12 15:31:23 -4519.658804c -5.18  -3.18
iter:  13 15:32:19 -4519.658498c -5.86  -3.64
iter:  14 15:33:16 -4519.657777c -6.48  -3.73
iter:  15 15:34:15 -4519.657585c -6.50  -3.75
iter:  16 15:35:20 -4519.657788c -6.12  -3.87
iter:  17 15:36:15 -4519.657763c -6.38  -4.16c
iter:  18 15:37:11 -4519.657855c -7.50c -4.26c

Converged after 18 iterations.

Dipole moment: (-33.124806, -22.752484, -0.032569) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +512.397011
Potential:     -535.627220
External:        +0.000000
XC:            -4495.382582
Entropy (-ST):   -0.749311
Local:           -0.670408
--------------------------
Free energy:   -4520.032510
Extrapolated:  -4519.657855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.63545    1.54801
  0   338      0.67934    1.37659
  0   339      0.71757    1.20211
  0   340      0.78707    0.85840

  1   337      0.36325    1.96233
  1   338      0.47071    1.89354
  1   339      0.75973    0.99416
  1   340      0.81328    0.73301


Fermi level: 0.75856

No gap

Forces in eV/Ang:
  0 Cu    0.00285   -0.01733   -0.29968
  1 Cu    0.03685    0.07065    0.13734
  2 Cu   -0.02911   -0.02361   -0.18066
  3 Cu   -0.06440    0.11994   -0.27834
  4 Cu   -0.07156    0.00906   -0.09447
  5 Cu   -0.00638    0.01091   -0.14890
  6 Cu    0.04742   -0.04701   -0.00228
  7 Cu   -0.02194   -0.02803   -0.06583
  8 Cu    0.00350   -0.00602    0.00016
  9 Cu    0.00844   -0.00388    0.00682
 10 Cu    0.00292    0.00835   -0.02898
 11 Cu   -0.01129    0.00249    0.01390
 12 Cu   -0.01319    0.00420   -0.00068
 13 Cu   -0.01116    0.00581    0.01935
 14 Cu   -0.00302   -0.00367    0.03341
 15 Cu    0.00986   -0.00940    0.01309
 16 Cu   -0.01002    0.05814    0.09977
 17 Cu   -0.05938   -0.04732    0.00354
 18 Cu   -0.02146    0.01350   -0.01547
 19 Cu    0.02780   -0.07189   -0.02789
 20 Cu   -0.02347    0.10080    0.02884
 21 Cu   -0.07911   -0.02873   -0.23547
 22 Cu   -0.00589    0.08984    0.01717
 23 Cu   -0.03082   -0.02908    0.11572
 24 Cu    0.00491   -0.08467    0.07086
 25 Cu   -0.07453    0.06574   -0.02426
 26 Cu   -0.01621    0.04120   -0.06761
 27 Cu   -0.01469    0.09146    0.04847
 28 Cu    0.01349   -0.00359    0.00920
 29 Cu   -0.01162   -0.00228    0.00050
 30 Cu   -0.01107    0.00193    0.01208
 31 Cu    0.00481    0.00163    0.03470
 32 Cu   -0.01104    0.00963    0.13102
 33 Cu    0.00849    0.04262    0.01254
 34 Cu   -0.02751    0.06918    0.19897
 35 Cu   -0.03469   -0.00258    0.06690
 36 Cu    0.02977    0.04075   -0.02070
 37 Cu    0.08356    0.04565   -0.13988
 38 Cu    0.01856   -0.07389   -0.10059
 39 Cu    0.01660    0.00703   -0.14091
 40 Cu   -0.00807   -0.00521   -0.01506
 41 Cu   -0.00041    0.01065   -0.00464
 42 Cu    0.01244   -0.00244    0.01670
 43 Cu    0.00359   -0.00624    0.00741
 44 Cu    0.05483   -0.03040    0.00971
 45 Cu    0.00368   -0.00819    0.06382
 46 Cu    0.01405   -0.03196    0.07067
 47 Cu    0.12721   -0.37610   -0.33821
 48 Cu    0.04005   -0.05094    0.11792
 49 Cu    0.04556    0.04491   -0.01891
 50 Cu    0.00019   -0.00252   -0.02065
 51 Cu    0.00436   -0.00459    0.03684
 52 Cu    0.01253    0.00799    0.13593
 53 Cu    0.07490    0.10357    0.16946
 54 Cl    0.08942    0.66482   -0.05848
 55 Cl    0.19953   -0.62769   -0.08982
 56 Cl   -0.59885    0.29527   -0.45270
 57 Cl    0.67074   -0.09194    1.12169
 58 Cl   -0.27254    0.43232   -0.05632
 59 Cl    0.17558   -0.35876   -0.00923
 60 Cl   -0.57603   -0.13895   -0.04163
 61 Cl    0.58879    0.15999    0.06432
 62 Cl   -0.76827    0.80956    0.24505
 63 Cl    0.35352   -0.91320   -0.19820
 64 Cl    0.51623    0.56705   -0.01855
 65 Cl   -0.43732   -0.86942    0.07200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.860707    0.013705    9.965056    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.166761    2.254513   10.030823    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.305049   -0.021507    9.911383    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.595091    2.206888    9.922856    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878486    3.023545   12.108551    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.572239    0.752296   12.132996    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508504    3.020294   12.142313    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205675    0.757426   12.108021    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513331    1.507790   14.275566    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820935    3.779812   14.276890    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897400    1.507276   14.265423    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201709    3.775931   14.262121    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893290   -0.002707   16.431292    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197948    2.262743   16.414506    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277596   -0.003141   16.422877    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581814    2.260875   16.408893    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.879544    3.033177   18.558151    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580373    0.754733   18.576486    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508008    3.021843   18.553807    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211103    0.751953   18.574695    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.484852    1.505548   20.671735    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.853960    3.797707   20.633479    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.859368    1.474724   20.609015    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.213001    3.821446   20.694436    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.532294    4.528124   10.035514    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.903268    4.555343    9.991974    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208023    5.291979   12.126997    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.811315    5.280630   12.104081    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124740    6.045092   14.253851    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518996    6.044779   14.273250    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505596    4.535248   16.411803    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894369    4.534525   16.402111    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.193501    5.292228   18.583191    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814220    5.279788   18.578607    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.145817    6.026647   20.713469    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.522671    6.032514   20.734074    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.501223    0.018190    9.956650    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.815547    2.223825   10.021744    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.134828    3.016856   12.142792    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822176    0.743024   12.113503    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127554    1.507205   14.281471    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438892    3.778742   14.278172    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.501937   -0.003291   16.407730    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820017    2.264261   16.427689    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.150621    3.023556   18.580531    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810317    0.742668   18.565563    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.117843    1.489251   20.690111    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.427164    3.819298   20.790509    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143244    4.569612   10.070493    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438359    5.285379   12.112475    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744834    6.045832   14.266065    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123263    4.535309   16.419267    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.449152    5.283264   18.559322    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.716045    6.075412   20.787920    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.690097    2.807113   22.654290    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.655969    3.281223    7.977283    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.086496    4.812121   22.680761    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.886849    1.006384    7.843415    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.238014    5.876369    7.705819    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.574043    0.165360   23.048023    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.067767    4.942245   23.047912    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.859106    1.038054    7.590437    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.592444    5.458832    7.720361    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.169855    0.404207   23.029552    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.488585    2.469284   22.651475    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.882749    3.454204    8.041009    ( 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 15:38:30 -4523.787501  -1.88
iter:   2 15:39:20 -4524.836368  -1.92  -1.88
iter:   3 15:40:14 -4520.902979  -2.68  -1.92
iter:   4 15:41:03 -4520.304731  -3.58  -2.20
iter:   5 15:41:57 -4520.236828  -3.83  -2.50
iter:   6 15:42:45 -4520.228237c -3.48  -2.54
iter:   7 15:43:32 -4520.074682c -4.16  -2.49
iter:   8 15:44:25 -4520.098929c -4.22  -2.84
iter:   9 15:45:26 -4520.053817c -4.74  -2.78
iter:  10 15:46:19 -4520.047303c -5.10  -3.07
iter:  11 15:47:17 -4520.044850c -5.05  -3.12
iter:  12 15:48:22 -4520.054419c -5.12  -3.19
iter:  13 15:49:39 -4520.043152c -5.14  -3.14
iter:  14 15:50:45 -4520.042330c -5.53  -3.52
iter:  15 15:51:43 -4520.042753c -6.17  -3.66
iter:  16 15:52:39 -4520.042774c -6.36  -3.84
iter:  17 15:53:54 -4520.042717c -5.97  -3.92
iter:  18 15:54:44 -4520.042596c -6.80  -4.09c
iter:  19 15:55:35 -4520.042645c -7.47c -4.28c

Converged after 19 iterations.

Dipole moment: (-33.008679, -22.080456, -0.057333) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +516.241922
Potential:     -538.961927
External:        +0.000000
XC:            -4496.272010
Entropy (-ST):   -0.746797
Local:           -0.677232
--------------------------
Free energy:   -4520.416044
Extrapolated:  -4520.042645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.61610    1.64433
  0   338      0.65119    1.52996
  0   339      0.73142    1.18674
  0   340      0.80584    0.81886

  1   337      0.40311    1.94988
  1   338      0.49793    1.87556
  1   339      0.77281    0.98202
  1   340      0.80781    0.80935


Fermi level: 0.76921

No gap

Forces in eV/Ang:
  0 Cu    0.10394   -0.11623   -0.21861
  1 Cu    0.05230    0.09011    0.10842
  2 Cu   -0.09074   -0.07369   -0.08517
  3 Cu   -0.10416    0.29026   -0.10079
  4 Cu   -0.05897    0.01172   -0.07748
  5 Cu    0.00947    0.00865   -0.17213
  6 Cu    0.04472   -0.05310    0.00722
  7 Cu   -0.02866   -0.02731   -0.05647
  8 Cu    0.00462   -0.00835   -0.00517
  9 Cu    0.01075   -0.00579   -0.00145
 10 Cu   -0.00147    0.00966   -0.03617
 11 Cu   -0.01135    0.00509    0.01092
 12 Cu   -0.01128    0.00180    0.00014
 13 Cu   -0.01251    0.00717    0.02632
 14 Cu   -0.01137   -0.00868    0.03672
 15 Cu    0.01372   -0.00231    0.02729
 16 Cu    0.01604    0.05018    0.08272
 17 Cu   -0.06636   -0.05537   -0.03461
 18 Cu   -0.02293    0.01565   -0.02891
 19 Cu    0.03231   -0.07651   -0.03631
 20 Cu    0.00074    0.08848    0.10379
 21 Cu   -0.12122   -0.06007   -0.20658
 22 Cu    0.01439    0.11866    0.15859
 23 Cu   -0.05877   -0.04306    0.10511
 24 Cu   -0.01643   -0.07272   -0.01032
 25 Cu   -0.08687    0.04513   -0.03451
 26 Cu   -0.01069    0.02267   -0.06340
 27 Cu   -0.02816    0.11073    0.08326
 28 Cu    0.01431   -0.00111    0.00619
 29 Cu   -0.01762    0.00207   -0.00152
 30 Cu   -0.01249    0.00302    0.01530
 31 Cu    0.00036    0.00166    0.05709
 32 Cu    0.00100   -0.00435    0.12966
 33 Cu    0.00717    0.05101   -0.01124
 34 Cu   -0.10723    0.17313    0.09765
 35 Cu   -0.03679    0.04164    0.05127
 36 Cu    0.01898   -0.00614    0.00256
 37 Cu    0.10710    0.07978   -0.13565
 38 Cu    0.01063   -0.07920   -0.09338
 39 Cu    0.00790    0.02105   -0.13800
 40 Cu   -0.00555   -0.00555   -0.03287
 41 Cu   -0.00266    0.00577   -0.02105
 42 Cu    0.01788   -0.00685    0.01868
 43 Cu    0.00286   -0.00913   -0.00028
 44 Cu    0.03010   -0.04580   -0.03615
 45 Cu   -0.00602    0.01212    0.06262
 46 Cu   -0.00022   -0.00313    0.12342
 47 Cu    0.33092   -0.73355   -0.99286
 48 Cu    0.03911   -0.09260   -0.04413
 49 Cu    0.06125    0.05613    0.04168
 50 Cu    0.00625    0.00205   -0.02925
 51 Cu    0.01103   -0.00444    0.04325
 52 Cu    0.00109    0.02510    0.14617
 53 Cu    0.11418    0.11706    0.11615
 54 Cl   -0.04961    0.32718   -0.11475
 55 Cl    0.18236   -0.41780   -0.06136
 56 Cl   -0.13482    0.70168    0.34739
 57 Cl    0.08230    0.07569    0.87633
 58 Cl   -0.11183    0.02019   -0.03867
 59 Cl    0.09023   -0.13187   -0.03484
 60 Cl   -0.73885   -0.22067   -0.00356
 61 Cl    0.84632    0.31293    0.00290
 62 Cl   -0.66201    0.88789    0.28263
 63 Cl    0.26002   -0.98031   -0.29728
 64 Cl    0.43001    0.61815   -0.09017
 65 Cl   -0.36562   -1.05842    0.18043

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.866471    0.006836    9.930401    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.171495    2.270477   10.051469    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.300962   -0.030487    9.878933    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586197    2.228157    9.889152    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.868276    3.026309   12.097415    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.571025    0.753257   12.112462    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513770    3.014883   12.146384    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202889    0.752438   12.100432    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514238    1.506418   14.275211    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822476    3.779342   14.277352    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897590    1.508346   14.258960    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200045    3.775946   14.261213    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891311   -0.001943   16.430315    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195932    2.263356   16.417795    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277411   -0.004208   16.428085    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583455    2.259518   16.410443    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877911    3.040456   18.570837    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574189    0.748301   18.579395    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.504471    3.024041   18.550166    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213295    0.741380   18.572221    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.484292    1.520516   20.674880    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.843089    3.788427   20.598125    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.858567    1.481136   20.615524    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.211583    3.820964   20.714785    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530692    4.515409   10.047694    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.899500    4.564695    9.982098    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.206154    5.296728   12.120813    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.810261    5.293925   12.110975    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126681    6.044596   14.255885    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517524    6.044664   14.272339    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503519    4.536036   16.413791    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895280    4.534963   16.407408    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.191864    5.293544   18.603491    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815008    5.286954   18.579468    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.137764    6.041048   20.734565    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.520949    6.031377   20.753274    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.502502    0.025644    9.943633    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.825610    2.228829    9.999827    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.138273    3.008177   12.131937    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.824092    0.742747   12.094574    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126244    1.506098   14.278624    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438402    3.779939   14.277454    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503494   -0.003760   16.410511    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820793    2.263354   16.430736    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.159575    3.018455   18.580827    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810547    0.740783   18.573635    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.113844    1.485728   20.708317    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.457832    3.751108   20.715561    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.147212    4.566436   10.075517    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443702    5.291921   12.110722    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744599    6.046267   14.262728    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124009    4.534697   16.426234    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.451702    5.284758   18.578985    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.723482    6.093550   20.823871    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.758572    2.868205   22.642634    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.646466    3.220237    7.964304    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.924844    4.867759   22.650593    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.036224    1.001806    7.976329    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.143685    5.915943    7.711410    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.649557    0.122077   23.038236    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.018683    4.926665   23.043456    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.910515    1.051552    7.590358    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.521701    5.500516    7.767031    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.173337    0.328118   22.987261    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.537152    2.518039   22.641249    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.851854    3.394316    8.063596    ( 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 15:56:54 -4524.739278  -1.65
iter:   2 15:57:42 -4529.148977  -1.80  -1.86
iter:   3 15:58:33 -4522.698091  -2.30  -1.84
iter:   4 15:59:44 -4520.955151  -3.14  -2.05
iter:   5 16:00:39 -4521.009981  -3.63  -2.37
iter:   6 16:01:35 -4521.372246  -3.06  -2.31
iter:   7 16:02:26 -4520.882576  -4.46  -2.25
iter:   8 16:03:27 -4520.873887  -4.58  -2.44
iter:   9 16:04:29 -4520.626268c -3.63  -2.44
iter:  10 16:05:36 -4520.612899c -4.67  -2.73
iter:  11 16:06:41 -4520.612181c -5.01  -2.78
iter:  12 16:07:45 -4520.638701c -4.93  -2.79
iter:  13 16:08:42 -4520.597088c -4.61  -2.69
iter:  14 16:09:38 -4520.590159c -4.38  -2.99
iter:  15 16:10:39 -4520.585128c -5.20  -3.20
iter:  16 16:11:49 -4520.580490c -5.22  -3.33
iter:  17 16:12:47 -4520.580638c -5.75  -3.56
iter:  18 16:13:36 -4520.580983c -6.40  -3.66
iter:  19 16:14:25 -4520.581291c -6.69  -3.79
iter:  20 16:15:17 -4520.580548c -6.06  -3.90
iter:  21 16:16:06 -4520.581070c -6.70  -3.70
iter:  22 16:16:55 -4520.581352c -6.89  -4.11c
iter:  23 16:17:44 -4520.581304c -7.26  -4.26c
iter:  24 16:18:34 -4520.581332c -7.59c -4.31c

Converged after 24 iterations.

Dipole moment: (-31.880325, -20.614316, -0.103319) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +518.362384
Potential:     -540.884392
External:        +0.000000
XC:            -4497.006345
Entropy (-ST):   -0.730780
Local:           -0.687590
--------------------------
Free energy:   -4520.946722
Extrapolated:  -4520.581332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.54171    1.72906
  0   338      0.56758    1.66255
  0   339      0.70540    1.10783
  0   340      0.77890    0.74642

  1   337      0.41111    1.91856
  1   338      0.48437    1.83770
  1   339      0.72686    1.00096
  1   340      0.74944    0.88854


Fermi level: 0.72705

No gap

Forces in eV/Ang:
  0 Cu    0.22567   -0.26818    0.10106
  1 Cu    0.05208    0.06915    0.03715
  2 Cu   -0.06563   -0.06149    0.00534
  3 Cu   -0.12397    0.39832    0.20724
  4 Cu   -0.02559    0.02527   -0.02192
  5 Cu    0.01686   -0.00350   -0.16434
  6 Cu    0.03533   -0.03566    0.00725
  7 Cu   -0.01578   -0.01435   -0.02425
  8 Cu    0.00193   -0.01037   -0.00292
  9 Cu    0.01218   -0.00373   -0.00671
 10 Cu   -0.00943    0.00433   -0.04775
 11 Cu   -0.00851    0.00639    0.00573
 12 Cu   -0.00222    0.00021   -0.01398
 13 Cu   -0.01317    0.00117    0.01243
 14 Cu   -0.02166   -0.01313    0.02447
 15 Cu    0.01691    0.00543    0.01382
 16 Cu    0.09736   -0.03666   -0.04518
 17 Cu   -0.02262   -0.02161    0.00765
 18 Cu   -0.03070    0.00116   -0.03862
 19 Cu    0.01265   -0.02310    0.00914
 20 Cu    0.00938    0.05817    0.15762
 21 Cu   -0.03509   -0.01061   -0.11333
 22 Cu    0.03730   -0.01064    0.21587
 23 Cu   -0.01599    0.02052    0.05981
 24 Cu   -0.01729   -0.03882   -0.07659
 25 Cu   -0.07024    0.00165   -0.04020
 26 Cu    0.00750   -0.00718   -0.04718
 27 Cu   -0.01143    0.05945    0.03334
 28 Cu    0.00836    0.00506    0.01474
 29 Cu   -0.02120    0.01478   -0.00108
 30 Cu   -0.00820    0.00424    0.00935
 31 Cu   -0.00857    0.00299    0.06611
 32 Cu    0.00773   -0.01386    0.11450
 33 Cu    0.00027    0.04113   -0.03062
 34 Cu   -0.05465    0.08478    0.05233
 35 Cu   -0.01147    0.07140    0.10253
 36 Cu   -0.02047   -0.03050   -0.06774
 37 Cu    0.04665    0.04703   -0.10654
 38 Cu   -0.00849   -0.02068   -0.05770
 39 Cu   -0.00412    0.03343   -0.10757
 40 Cu    0.00582   -0.00795   -0.05081
 41 Cu   -0.00585   -0.00301   -0.02180
 42 Cu    0.01759   -0.01391    0.01353
 43 Cu    0.00106   -0.00872   -0.01713
 44 Cu   -0.05039   -0.07549   -0.13813
 45 Cu   -0.02009    0.03010    0.06118
 46 Cu   -0.01231    0.03397    0.18574
 47 Cu    0.07053   -0.02390   -0.06366
 48 Cu    0.01115   -0.02305   -0.17684
 49 Cu    0.02060    0.03023    0.04539
 50 Cu    0.01696    0.00803   -0.02051
 51 Cu    0.01618   -0.00060    0.03673
 52 Cu   -0.00899    0.06811    0.10464
 53 Cu   -0.01778   -0.03415    0.07305
 54 Cl   -0.14561   -0.28269   -0.12441
 55 Cl    0.00730    0.00871   -0.03371
 56 Cl    0.59858    0.24717   -0.35652
 57 Cl   -0.53484    0.33933    0.25539
 58 Cl    0.03307   -0.44064    0.08846
 59 Cl   -0.13594    0.16558   -0.15012
 60 Cl   -0.59588   -0.24651    0.03549
 61 Cl    0.96514    0.27482   -0.04514
 62 Cl   -0.33786    0.58082    0.33952
 63 Cl    0.09854   -0.46896   -0.41019
 64 Cl    0.18194    0.43070   -0.09263
 65 Cl   -0.14366   -0.91470    0.28248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.897373   -0.029791    9.930048    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.179619    2.285211   10.064140    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.291111   -0.042624    9.869742    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.568466    2.287213    9.904291    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.861098    3.030422   12.089953    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.572653    0.753279   12.083570    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.520513    3.008100   12.148339    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.199864    0.748729   12.094322    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514860    1.504612   14.274783    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824601    3.778667   14.276712    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896461    1.509296   14.250665    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198349    3.776788   14.261761    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890289   -0.001653   16.428182    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193524    2.263770   16.420595    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274609   -0.006255   16.433063    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586199    2.259713   16.412791    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889600    3.038838   18.570038    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.568866    0.743012   18.581097    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.499169    3.025090   18.544037    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215856    0.734363   18.572268    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485521    1.533154   20.695856    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.834425    3.783136   20.570846    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.863041    1.482898   20.646428    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.208973    3.823133   20.728874    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.527971    4.505899   10.042351    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888853    4.567848    9.974040    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.206320    5.297737   12.112170    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808292    5.306566   12.117929    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128467    6.045029   14.258481    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514292    6.046466   14.271902    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.501687    4.536858   16.415658    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894551    4.535480   16.417707    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.192230    5.292091   18.625806    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815322    5.294944   18.575962    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.127410    6.057664   20.748670    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.519129    6.040094   20.772421    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.499969    0.024299    9.931341    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.834421    2.237031    9.980612    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.138345    3.001965   12.120335    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.824308    0.747147   12.073318    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126453    1.504712   14.271179    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437472    3.780022   14.274427    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506300   -0.005690   16.413204    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821220    2.261898   16.429629    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.156653    3.007051   18.563798    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808040    0.743877   18.584574    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.110824    1.489224   20.738062    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.478570    3.719780   20.675042    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.150287    4.562292   10.054449    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448545    5.298346   12.116043    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746658    6.047422   14.258962    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126349    4.534394   16.433391    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.451549    5.293884   18.599784    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.724274    6.096611   20.845029    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.767105    2.855730   22.621918    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.645524    3.197986    7.955360    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.939013    4.922012   22.599349    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.026056    1.039636    8.056392    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.109812    5.869038    7.724849    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.662947    0.130447   23.015898    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.926248    4.887055   23.047230    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.047777    1.095965    7.582761    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.455377    5.587013    7.825324    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.185977    0.239436   22.921153    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.575145    2.589431   22.625399    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.822974    3.264810    8.107848    ( 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 16:19:51 -4526.573478  -1.71
iter:   2 16:20:40 -4526.831150  -1.73  -1.77
iter:   3 16:21:44 -4521.686003  -2.59  -1.90
iter:   4 16:22:32 -4521.767202  -3.29  -2.27
iter:   5 16:23:17 -4521.364831  -4.29  -2.27
iter:   6 16:24:09 -4521.449228  -3.35  -2.42
iter:   7 16:25:04 -4521.199577c -4.13  -2.38
iter:   8 16:25:57 -4521.075327  -3.98  -2.58
iter:   9 16:26:52 -4521.096268c -4.19  -2.91
iter:  10 16:27:51 -4521.066237c -5.04  -2.78
iter:  11 16:28:43 -4521.059146c -5.01  -2.99
iter:  12 16:29:41 -4521.059777c -5.08  -3.18
iter:  13 16:30:34 -4521.059660c -5.27  -3.31
iter:  14 16:31:30 -4521.065957c -5.21  -3.27
iter:  15 16:32:25 -4521.056213c -5.26  -3.24
iter:  16 16:33:15 -4521.056637c -6.31  -3.72
iter:  17 16:34:05 -4521.056310c -6.36  -3.83
iter:  18 16:35:03 -4521.056427c -5.98  -3.91
iter:  19 16:35:52 -4521.056637c -6.78  -4.04c
iter:  20 16:36:49 -4521.056435c -7.56c -4.09c

Converged after 20 iterations.

Dipole moment: (-27.764829, -18.935633, -0.051173) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +523.191641
Potential:     -544.920995
External:        +0.000000
XC:            -4498.326412
Entropy (-ST):   -0.705572
Local:           -0.647884
--------------------------
Free energy:   -4521.409221
Extrapolated:  -4521.056435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.50311    1.76047
  0   338      0.55423    1.63019
  0   339      0.69661    1.02985
  0   340      0.77306    0.66150

  1   337      0.43118    1.87569
  1   338      0.47890    1.80702
  1   339      0.67363    1.14377
  1   340      0.69664    1.02968


Fermi level: 0.70258

No gap

Forces in eV/Ang:
  0 Cu    0.09471   -0.11402    0.02676
  1 Cu   -0.00508   -0.00781   -0.07266
  2 Cu    0.10460    0.04223    0.04809
  3 Cu    0.02211    0.19346    0.32637
  4 Cu    0.01927    0.03095    0.04419
  5 Cu    0.00343   -0.01057   -0.09545
  6 Cu    0.01294    0.00689    0.00631
  7 Cu    0.02268    0.01533    0.01282
  8 Cu   -0.00189   -0.00820    0.00095
  9 Cu    0.00738    0.00555   -0.00282
 10 Cu   -0.01183   -0.00208   -0.04533
 11 Cu   -0.00256    0.00226   -0.00372
 12 Cu    0.00049    0.00865   -0.01740
 13 Cu   -0.00139   -0.01615   -0.02492
 14 Cu   -0.01328   -0.00448    0.01847
 15 Cu    0.01346   -0.00856   -0.03083
 16 Cu    0.05850   -0.08933   -0.06068
 17 Cu    0.02231    0.02906    0.08405
 18 Cu   -0.01846   -0.01911   -0.02704
 19 Cu   -0.01195    0.04223    0.07317
 20 Cu    0.00342    0.02367    0.10479
 21 Cu    0.04026    0.05461   -0.00145
 22 Cu    0.01287   -0.09881    0.13644
 23 Cu    0.06764    0.10525   -0.11652
 24 Cu   -0.01929   -0.01435   -0.09779
 25 Cu   -0.01327   -0.02863   -0.00959
 26 Cu    0.02114   -0.02094   -0.02003
 27 Cu    0.01392   -0.05139   -0.01986
 28 Cu   -0.00070    0.00535    0.02329
 29 Cu   -0.01037    0.01842   -0.00475
 30 Cu   -0.00422    0.00529   -0.00020
 31 Cu   -0.00960    0.00580    0.04371
 32 Cu    0.00679    0.00812    0.07047
 33 Cu   -0.01193    0.01736   -0.01577
 34 Cu   -0.08042    0.06767   -0.07312
 35 Cu    0.02123    0.04000    0.13567
 36 Cu   -0.04584    0.00315   -0.16613
 37 Cu   -0.13770   -0.08707    0.08773
 38 Cu   -0.02795    0.07049    0.00299
 39 Cu   -0.01201    0.00970   -0.05316
 40 Cu    0.01363   -0.00680   -0.05150
 41 Cu   -0.00446   -0.00283    0.00319
 42 Cu    0.00673   -0.00605    0.00857
 43 Cu   -0.00822   -0.01252   -0.03537
 44 Cu   -0.02882   -0.04388   -0.08833
 45 Cu   -0.01447    0.02429    0.06384
 46 Cu    0.00945    0.05782    0.13782
 47 Cu   -0.11815    0.16848    0.11573
 48 Cu   -0.01946    0.09416   -0.19740
 49 Cu   -0.04074   -0.00717   -0.01302
 50 Cu    0.01482    0.00715   -0.00253
 51 Cu    0.01239    0.00668    0.01046
 52 Cu   -0.00227    0.02553    0.03861
 53 Cu   -0.11611   -0.14361   -0.20634
 54 Cl   -0.00427   -0.19613   -0.20685
 55 Cl   -0.14041    0.19861    0.05285
 56 Cl    0.45696   -0.17898   -0.34542
 57 Cl   -0.23093   -0.01370   -0.01513
 58 Cl   -0.05080   -0.04520    0.38000
 59 Cl   -0.26803    0.11776   -0.33766
 60 Cl   -0.01646   -0.10604    0.13780
 61 Cl    0.29541   -0.18245   -0.14973
 62 Cl    0.01272    0.08171    0.24717
 63 Cl    0.09054    0.17292   -0.17283
 64 Cl   -0.13990   -0.07420    0.06326
 65 Cl    0.15145   -0.16556    0.23905

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.913649   -0.049070    9.929768    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.180626    2.286282   10.057661    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.300570   -0.040168    9.877242    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.568232    2.322042    9.945940    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.862052    3.034411   12.093086    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.573584    0.752259   12.066459    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.523651    3.007136   12.148594    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201781    0.749994   12.094273    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514738    1.503404   14.274800    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825812    3.779136   14.276276    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894888    1.509311   14.244317    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197739    3.777308   14.261994    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890128   -0.000628   16.426086    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193026    2.262043   16.418260    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272467   -0.007075   16.436218    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588263    2.258771   16.409972    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898151    3.029001   18.564134    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.569557    0.744954   18.589661    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.496167    3.023168   18.539938    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215536    0.737572   18.580043    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.486130    1.537910   20.712821    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.835819    3.788301   20.566129    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.865476    1.474841   20.669911    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.215098    3.834414   20.716190    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.525250    4.502655   10.028445    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.883686    4.564718    9.972988    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208672    5.295628   12.107453    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808937    5.303449   12.118047    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128757    6.045706   14.261410    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512404    6.048871   14.271399    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500875    4.537542   16.416006    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893260    4.536202   16.424928    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.193285    5.292581   18.637953    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814043    5.298501   18.573409    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.114218    6.071272   20.741504    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.520616    6.047050   20.788806    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.494587    0.023406    9.912927    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.820290    2.229359    9.989436    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.134828    3.008156   12.117800    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822948    0.749534   12.062632    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128057    1.503767   14.263752    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436847    3.779763   14.274012    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507719   -0.006716   16.414693    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820259    2.260084   16.424842    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.153026    3.000097   18.551019    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805884    0.747624   18.594332    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.112408    1.497007   20.758131    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.473151    3.720225   20.660196    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.149135    4.570614   10.027333    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.445542    5.299122   12.116455    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748821    6.048344   14.257875    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128284    4.535101   16.435693    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.451027    5.298193   18.608584    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.713437    6.081530   20.820157    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.757180    2.836388   22.592945    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.637652    3.212163    7.960541    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.009793    4.921843   22.570967    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.983290    1.041431    8.073317    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.107960    5.853759    7.769374    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.626141    0.147565   22.974057    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.899284    4.864453   23.064984    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.113123    1.088646    7.563434    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.439181    5.627618    7.861512    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.206488    0.228706   22.892183    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.568367    2.600136   22.630289    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.830496    3.211487    8.142637    ( 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 16:38:11 -4522.915541  -2.17
iter:   2 16:39:09 -4522.730990  -2.26  -2.03
iter:   3 16:40:01 -4521.359422  -3.25  -2.13
iter:   4 16:41:06 -4521.391966  -3.94  -2.64
iter:   5 16:42:12 -4521.267931c -4.49  -2.57
iter:   6 16:43:14 -4521.280780c -3.80  -2.83
iter:   7 16:44:17 -4521.237118c -4.68  -2.83
iter:   8 16:45:07 -4521.237235c -4.92  -3.16
iter:   9 16:45:50 -4521.234777c -4.97  -3.15
iter:  10 16:46:32 -4521.234123c -5.65  -3.40
iter:  11 16:47:19 -4521.233813c -5.54  -3.52
iter:  12 16:48:08 -4521.233272c -5.92  -3.62
iter:  13 16:48:58 -4521.235066c -6.06  -3.68
iter:  14 16:49:48 -4521.233703c -6.76  -3.70
iter:  15 16:50:37 -4521.233598c -6.45  -3.95
iter:  16 16:51:27 -4521.233480c -6.70  -4.05c
iter:  17 16:52:16 -4521.233492c -7.49c -4.09c

Converged after 17 iterations.

Dipole moment: (-25.632551, -18.827969, -0.022257) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +526.744156
Potential:     -547.713019
External:        +0.000000
XC:            -4499.272420
Entropy (-ST):   -0.696043
Local:           -0.644188
--------------------------
Free energy:   -4521.581514
Extrapolated:  -4521.233492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.51567    1.74515
  0   338      0.56458    1.61530
  0   339      0.71073    0.98670
  0   340      0.78593    0.62924

  1   337      0.45209    1.85645
  1   338      0.48198    1.81116
  1   339      0.66188    1.22691
  1   340      0.68445    1.11753


Fermi level: 0.70807

No gap

Forces in eV/Ang:
  0 Cu   -0.02776    0.04154   -0.05587
  1 Cu   -0.03619   -0.04034   -0.05280
  2 Cu    0.13041    0.07162    0.05591
  3 Cu    0.06514   -0.03458    0.13304
  4 Cu    0.04323    0.01924    0.06245
  5 Cu    0.01296   -0.01591   -0.02010
  6 Cu   -0.01894    0.02182    0.00362
  7 Cu    0.02237    0.01293   -0.01348
  8 Cu    0.00216   -0.00345   -0.00580
  9 Cu   -0.00119    0.00632    0.00493
 10 Cu   -0.00671   -0.00427   -0.03277
 11 Cu    0.00260    0.00195   -0.00065
 12 Cu   -0.00155    0.01142    0.00756
 13 Cu    0.00427   -0.01639   -0.03183
 14 Cu    0.00020    0.00497    0.02681
 15 Cu    0.00441   -0.01682   -0.03899
 16 Cu   -0.00528   -0.06189   -0.00652
 17 Cu    0.01541    0.02622    0.08096
 18 Cu    0.01153   -0.01625   -0.01305
 19 Cu   -0.00564    0.04230    0.05329
 20 Cu   -0.00482    0.01389    0.05738
 21 Cu    0.04174    0.10337   -0.09415
 22 Cu   -0.00988    0.00157    0.04577
 23 Cu    0.02868    0.00984   -0.06009
 24 Cu   -0.01546   -0.02035   -0.07859
 25 Cu    0.03670    0.00579    0.02671
 26 Cu    0.01806   -0.00734   -0.00578
 27 Cu    0.00863   -0.04711   -0.04336
 28 Cu   -0.00223    0.00165    0.00740
 29 Cu    0.00034    0.00908   -0.01085
 30 Cu   -0.00574    0.00461   -0.00145
 31 Cu    0.00006    0.00141    0.02670
 32 Cu    0.01886    0.03568   -0.00749
 33 Cu   -0.01941    0.00449   -0.00519
 34 Cu   -0.00478   -0.03238   -0.01776
 35 Cu   -0.01998   -0.00444    0.09797
 36 Cu   -0.00947    0.02260   -0.14729
 37 Cu   -0.12793   -0.07369    0.12304
 38 Cu   -0.02260    0.08151    0.03225
 39 Cu   -0.01338   -0.03665   -0.00136
 40 Cu    0.00606   -0.00198   -0.04496
 41 Cu   -0.00003    0.00607    0.01602
 42 Cu   -0.00196    0.00193    0.02373
 43 Cu   -0.00616   -0.01209   -0.02779
 44 Cu   -0.00493   -0.01116   -0.02600
 45 Cu   -0.00195    0.01802    0.03650
 46 Cu   -0.00910    0.00963    0.08825
 47 Cu   -0.07294    0.07796    0.02340
 48 Cu   -0.02833    0.08173   -0.09866
 49 Cu   -0.04106   -0.00234   -0.04129
 50 Cu    0.00296    0.00014   -0.00398
 51 Cu    0.00320    0.00631    0.00069
 52 Cu   -0.01236   -0.00663   -0.03362
 53 Cu   -0.08160   -0.05518   -0.16237
 54 Cl    0.07414    0.01097   -0.14921
 55 Cl   -0.08516    0.11302    0.08408
 56 Cl    0.08109   -0.17751   -0.24581
 57 Cl    0.02210   -0.16244    0.11183
 58 Cl   -0.11984    0.13915    0.48236
 59 Cl   -0.14349   -0.08547   -0.34301
 60 Cl    0.10719   -0.07543    0.20702
 61 Cl   -0.06053   -0.13649   -0.25534
 62 Cl    0.10228   -0.18131    0.12874
 63 Cl    0.10235    0.25355   -0.10889
 64 Cl   -0.10454   -0.10336    0.09029
 65 Cl    0.16079    0.12977    0.16734

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.924151   -0.060182    9.917729    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.177171    2.283780   10.048940    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.324923   -0.029754    9.887316    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.574887    2.348402    9.991786    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.867597    3.040631   12.102733    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.576410    0.749231   12.046853    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.524061    3.008438   12.149710    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205764    0.751881   12.090453    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515165    1.501769   14.273802    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.826781    3.780268   14.276754    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892725    1.508884   14.233632    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197395    3.778087   14.262210    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889475    0.001895   16.425711    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.192897    2.258538   16.412499    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270746   -0.007154   16.443557    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.590743    2.255468   16.402645    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.904122    3.013719   18.560601    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570928    0.748877   18.607884    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.495132    3.019779   18.534239    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215148    0.744257   18.592827    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485758    1.546036   20.735722    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.840863    3.806436   20.541373    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.866020    1.471617   20.696604    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.222521    3.842716   20.702614    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.520725    4.495060   10.007561    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.884066    4.564947    9.975019    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212799    5.293776   12.101694    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.810199    5.297184   12.112970    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129009    6.046400   14.264836    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510693    6.052010   14.269273    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.499043    4.538846   16.416435    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892445    4.536956   16.435544    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196883    5.298403   18.648995    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.810309    5.303128   18.570567    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.103260    6.078159   20.738204    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.517689    6.051876   20.818022    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.489736    0.026665    9.876271    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.793817    2.214915   10.009796    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129348    3.023007   12.118572    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.820198    0.745887   12.051149    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129911    1.502607   14.250788    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436308    3.780694   14.275754    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508837   -0.007356   16.420002    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818819    2.256772   16.417519    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.150268    2.992020   18.536661    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803914    0.753136   18.608358    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.111426    1.503468   20.789810    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.464300    3.721653   20.641401    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.144832    4.587336    9.992928    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438534    5.300783   12.110918    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750902    6.049092   14.255740    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130378    4.536427   16.438776    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.448862    5.301234   18.613283    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.695070    6.065621   20.784796    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.766372    2.830597   22.547943    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.620739    3.228979    7.974570    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.059202    4.907325   22.506076    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.967221    1.022137    8.124787    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.078366    5.862552    7.874406    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.586668    0.142216   22.890809    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.879909    4.831085   23.108789    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.170001    1.071676    7.510321    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.428117    5.643834    7.915540    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.239476    0.239582   22.844632    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.558558    2.606828   22.644600    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.852228    3.171829    8.198097    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:53:33 -4527.971025  -1.81
iter:   2 16:54:22 -4532.357557  -1.61  -1.75
iter:   3 16:55:12 -4525.618242  -2.03  -1.80
iter:   4 16:56:01 -4521.808603  -2.89  -1.94
iter:   5 16:56:51 -4521.984295  -3.28  -2.42
iter:   6 16:57:42 -4521.505427  -3.56  -2.32
iter:   7 16:58:32 -4521.643161  -3.98  -2.65
iter:   8 16:59:24 -4521.491322c -4.72  -2.51
iter:   9 17:00:16 -4521.449951c -3.95  -2.69
iter:  10 17:01:05 -4521.412525c -4.80  -2.80
iter:  11 17:01:54 -4521.409988c -5.36  -3.05
iter:  12 17:02:42 -4521.405353c -4.85  -3.10
iter:  13 17:03:39 -4521.405349c -4.96  -3.19
iter:  14 17:04:54 -4521.407868c -5.41  -3.36
iter:  15 17:05:49 -4521.403284c -5.74  -3.32
iter:  16 17:06:43 -4521.403394c -5.40  -3.47
iter:  17 17:07:38 -4521.403118c -5.85  -3.48
iter:  18 17:08:35 -4521.402789c -6.70  -3.77
iter:  19 17:09:31 -4521.402504c -5.89  -3.88
iter:  20 17:10:31 -4521.402390c -6.93  -4.16c
iter:  21 17:11:30 -4521.402506c -6.71  -4.22c
iter:  22 17:12:25 -4521.402455c -7.70c -4.34c

Converged after 22 iterations.

Dipole moment: (-24.278886, -18.770818, 0.005735) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +536.109635
Potential:     -555.097484
External:        +0.000000
XC:            -4501.399079
Entropy (-ST):   -0.679992
Local:           -0.675532
--------------------------
Free energy:   -4521.742451
Extrapolated:  -4521.402455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.54942    1.71320
  0   338      0.59333    1.58767
  0   339      0.74453    0.91828
  0   340      0.82019    0.56976

  1   337      0.47339    1.85483
  1   338      0.51956    1.77905
  1   339      0.65118    1.36694
  1   340      0.69296    1.17417


Fermi level: 0.72815

No gap

Forces in eV/Ang:
  0 Cu   -0.04907    0.04872    0.15619
  1 Cu   -0.04551   -0.06153    0.00916
  2 Cu    0.05975    0.06801    0.09131
  3 Cu    0.02411   -0.08019    0.05190
  4 Cu    0.04776    0.01261    0.06573
  5 Cu    0.03324   -0.00691    0.07480
  6 Cu   -0.04518    0.02631    0.00162
  7 Cu    0.01593   -0.00168   -0.03608
  8 Cu    0.00449   -0.00411   -0.01635
  9 Cu   -0.01369    0.00985    0.01496
 10 Cu    0.00465   -0.01088   -0.01258
 11 Cu    0.00813    0.00817    0.01296
 12 Cu   -0.00511    0.00976    0.02405
 13 Cu    0.00695   -0.00850   -0.02922
 14 Cu    0.01243    0.01768    0.01898
 15 Cu   -0.00805   -0.01796   -0.03583
 16 Cu   -0.04372   -0.01101    0.01758
 17 Cu   -0.00113    0.02089    0.05908
 18 Cu    0.01867   -0.01081   -0.02025
 19 Cu    0.00464    0.02567    0.03054
 20 Cu   -0.02227   -0.00289    0.01453
 21 Cu   -0.00892    0.08152   -0.10443
 22 Cu   -0.00286    0.09890   -0.03212
 23 Cu   -0.01232   -0.07026    0.00843
 24 Cu   -0.00377   -0.01616   -0.03656
 25 Cu    0.04699    0.01847    0.10953
 26 Cu    0.01500    0.00004    0.00883
 27 Cu   -0.00892   -0.01491   -0.05622
 28 Cu   -0.00373    0.00215   -0.01298
 29 Cu    0.00940   -0.00242   -0.01200
 30 Cu   -0.00245    0.00288   -0.01149
 31 Cu    0.01017   -0.00863    0.00446
 32 Cu    0.03041    0.02878   -0.06965
 33 Cu   -0.02080    0.03279   -0.05020
 34 Cu    0.00173    0.01078   -0.08820
 35 Cu   -0.09360   -0.07269   -0.00086
 36 Cu    0.06735    0.05884   -0.10552
 37 Cu   -0.05473   -0.02309    0.08633
 38 Cu   -0.00932    0.05900    0.04329
 39 Cu   -0.01592   -0.06951    0.04980
 40 Cu   -0.00436   -0.00225   -0.03406
 41 Cu    0.00722    0.01885    0.02295
 42 Cu   -0.00677    0.01103    0.01805
 43 Cu    0.00261   -0.00876   -0.02036
 44 Cu    0.02073   -0.00087   -0.00418
 45 Cu    0.00721    0.02369    0.00008
 46 Cu   -0.02017   -0.00558    0.01508
 47 Cu    0.02415   -0.13705   -0.23668
 48 Cu    0.00216   -0.00193    0.12843
 49 Cu   -0.02151    0.00412   -0.04914
 50 Cu   -0.00762   -0.00753    0.00085
 51 Cu   -0.01032   -0.00006   -0.01454
 52 Cu   -0.03178   -0.02890   -0.11649
 53 Cu    0.00011    0.03334   -0.09700
 54 Cl    0.02989    0.25572   -0.08798
 55 Cl    0.08300   -0.11100    0.03588
 56 Cl   -0.06294    0.01740    0.18980
 57 Cl   -0.04741   -0.02493   -0.07530
 58 Cl   -0.02771    0.26077    0.35900
 59 Cl    0.03013   -0.18994   -0.21024
 60 Cl    0.12052   -0.04862    0.27300
 61 Cl   -0.26270    0.02600   -0.35212
 62 Cl    0.07900   -0.24013   -0.04225
 63 Cl    0.01769    0.05422   -0.08088
 64 Cl   -0.01593   -0.08483    0.09450
 65 Cl    0.13703    0.06953    0.07296

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.929759   -0.067511    9.937018    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.168752    2.272556   10.041211    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.351780   -0.011812    9.911635    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.582018    2.365009   10.045286    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879003    3.047570   12.120169    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583499    0.745898   12.040805    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518533    3.013017   12.150413    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.211332    0.753576   12.083349    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515956    1.499819   14.270833    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825724    3.782581   14.279017    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891477    1.506972   14.223356    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198251    3.779968   14.264455    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888437    0.005150   16.428287    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193755    2.254516   16.403701    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270660   -0.004883   16.451596    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.591745    2.250650   16.391915    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.905121    2.998475   18.557532    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.572259    0.755447   18.630516    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.496323    3.015265   18.526499    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215350    0.754015   18.608068    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.482402    1.551358   20.758214    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.844000    3.832207   20.511612    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.867037    1.480485   20.716362    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.227405    3.841625   20.690104    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.516634    4.487779    9.983449    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.889240    4.566061    9.992511    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.218525    5.291496   12.098101    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809960    5.289267   12.101170    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128597    6.047445   14.265957    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510371    6.054501   14.266134    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.497431    4.540245   16.415038    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892857    4.536387   16.445086    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204047    5.306188   18.648645    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.804491    5.311544   18.560393    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.093063    6.087430   20.719704    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.502706    6.047042   20.840483    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.494679    0.036243    9.832723    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.764442    2.199836   10.038472    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123106    3.043490   12.125047    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815556    0.734519   12.048791    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131115    1.501289   14.235315    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436835    3.783807   14.279985    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508988   -0.006533   16.426250    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817932    2.252888   16.408072    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.149210    2.984532   18.521946    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802904    0.761570   18.619944    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108815    1.509600   20.817731    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.457635    3.710698   20.600207    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.141818    4.600333    9.980557    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.429678    5.302226   12.100731    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751926    6.048763   14.254357    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130836    4.537517   16.438957    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.442448    5.300679   18.601033    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.679205    6.053475   20.738317    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.764914    2.851170   22.498479    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.620947    3.232528    7.990796    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.123275    4.895889   22.480558    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.918831    1.010831    8.141755    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.065353    5.896428    8.005797    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.545664    0.120691   22.795085    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.876444    4.796329   23.181669    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.191695    1.062125    7.420349    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.429941    5.634121    7.953039    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.270564    0.253866   22.794864    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.546178    2.601400   22.669487    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.889156    3.136131    8.253815    ( 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 17:13:43 -4524.612701  -1.84
iter:   2 17:14:40 -4532.063614  -1.90  -1.94
iter:   3 17:15:37 -4524.583436  -2.15  -1.76
iter:   4 17:16:38 -4521.746354  -3.04  -2.02
iter:   5 17:17:23 -4521.908673  -3.22  -2.52
iter:   6 17:18:18 -4521.691033c -3.90  -2.39
iter:   7 17:19:13 -4521.651898c -3.75  -2.60
iter:   8 17:20:15 -4521.576800c -4.62  -2.63
iter:   9 17:21:06 -4521.544696c -3.87  -2.82
iter:  10 17:21:54 -4521.554663c -4.78  -3.06
iter:  11 17:22:43 -4521.552460c -5.31  -2.96
iter:  12 17:23:32 -4521.540238c -4.65  -3.00
iter:  13 17:24:21 -4521.540889c -5.16  -3.37
iter:  14 17:25:09 -4521.536702c -5.23  -3.36
iter:  15 17:25:58 -4521.537147c -6.21  -3.74
iter:  16 17:26:47 -4521.536878c -6.58  -3.77
iter:  17 17:27:40 -4521.537017c -6.41  -3.86
iter:  18 17:28:31 -4521.536926c -6.39  -3.94
iter:  19 17:29:29 -4521.536910c -7.02  -4.07c
iter:  20 17:30:18 -4521.536987c -7.36  -4.12c
iter:  21 17:31:07 -4521.536796c -7.13  -4.20c
iter:  22 17:31:53 -4521.536860c -7.50c -4.32c

Converged after 22 iterations.

Dipole moment: (-24.172846, -18.394629, 0.027241) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +542.741759
Potential:     -560.377389
External:        +0.000000
XC:            -4502.911270
Entropy (-ST):   -0.663528
Local:           -0.658196
--------------------------
Free energy:   -4521.868624
Extrapolated:  -4521.536860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.54994    1.66828
  0   338      0.58337    1.56521
  0   339      0.74086    0.85408
  0   340      0.81758    0.51417

  1   337      0.43683    1.87941
  1   338      0.50653    1.77176
  1   339      0.61645    1.44229
  1   340      0.68959    1.10890


Fermi level: 0.71146

No gap

Forces in eV/Ang:
  0 Cu   -0.20445    0.21248    0.17448
  1 Cu   -0.04917   -0.03695    0.05909
  2 Cu   -0.05965    0.02035   -0.00736
  3 Cu    0.00139   -0.15806   -0.13062
  4 Cu    0.01411   -0.00097    0.04502
  5 Cu    0.03162    0.02053    0.18612
  6 Cu   -0.03616    0.01070    0.01199
  7 Cu    0.02263   -0.01368   -0.00690
  8 Cu    0.00311   -0.00414   -0.02448
  9 Cu   -0.01925    0.00875    0.00623
 10 Cu    0.02063   -0.01076    0.03056
 11 Cu    0.01213    0.01192    0.03002
 12 Cu   -0.00622    0.01203    0.02212
 13 Cu    0.00313    0.00389   -0.00301
 14 Cu    0.01740    0.02046   -0.00103
 15 Cu   -0.01304   -0.00865   -0.01427
 16 Cu   -0.02179    0.04028   -0.02466
 17 Cu   -0.02035    0.00777   -0.00351
 18 Cu    0.00627    0.00914   -0.02417
 19 Cu    0.02070    0.00728   -0.03547
 20 Cu   -0.01181   -0.00727   -0.01178
 21 Cu   -0.04097    0.02569   -0.11421
 22 Cu    0.01417    0.13976   -0.08135
 23 Cu   -0.06867   -0.12270    0.08825
 24 Cu    0.00162   -0.01212    0.00534
 25 Cu    0.05093    0.04536    0.11075
 26 Cu    0.01327    0.02030    0.04135
 27 Cu   -0.04027    0.01652    0.02852
 28 Cu   -0.00256    0.00189   -0.03754
 29 Cu    0.01233   -0.01323    0.00476
 30 Cu    0.00018   -0.00024   -0.02096
 31 Cu    0.01741   -0.01453   -0.02878
 32 Cu    0.01670   -0.01168   -0.09079
 33 Cu   -0.01265    0.04522   -0.08908
 34 Cu    0.09205   -0.07680    0.02400
 35 Cu   -0.17395   -0.14455   -0.20225
 36 Cu    0.16857    0.07938   -0.02803
 37 Cu    0.08733    0.08307   -0.02260
 38 Cu    0.00536   -0.01540    0.06425
 39 Cu   -0.00509   -0.05749    0.08467
 40 Cu   -0.01382    0.00209    0.00089
 41 Cu    0.00757    0.02154    0.01816
 42 Cu   -0.00631    0.01764   -0.00875
 43 Cu    0.00851   -0.00172   -0.00406
 44 Cu    0.00847    0.00910   -0.01215
 45 Cu    0.00817    0.01008   -0.05160
 46 Cu   -0.04050   -0.00163   -0.05319
 47 Cu    0.02138   -0.07885   -0.13856
 48 Cu    0.03784   -0.20771    0.39644
 49 Cu    0.02044    0.01183    0.01636
 50 Cu   -0.01451   -0.01338    0.01354
 51 Cu   -0.02164   -0.00913   -0.04289
 52 Cu   -0.03669   -0.01754   -0.15022
 53 Cu    0.04188    0.06284    0.06345
 54 Cl    0.03624    0.34877   -0.03914
 55 Cl    0.19486   -0.30551   -0.02253
 56 Cl   -0.21703    0.10159    0.13743
 57 Cl    0.09789   -0.13535   -0.04963
 58 Cl    0.01240    0.30352    0.08781
 59 Cl    0.30404   -0.23326   -0.00092
 60 Cl    0.00895   -0.01330    0.35495
 61 Cl   -0.25883    0.07975   -0.42376
 62 Cl   -0.03550   -0.09601   -0.09965
 63 Cl   -0.05264   -0.08617   -0.09465
 64 Cl    0.10623   -0.03768    0.07227
 65 Cl   -0.06115    0.12517    0.00154

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.912542   -0.051195    9.970830    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.157685    2.262039   10.041799    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.364970    0.002698    9.924392    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586815    2.363237   10.072385    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.887962    3.053058   12.137699    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.591566    0.745867   12.055543    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511306    3.017387   12.153089    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.218218    0.753270   12.078642    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516786    1.497758   14.266121    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823130    3.785230   14.281017    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892750    1.504454   14.218677    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200073    3.782564   14.268945    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.887034    0.008924   16.431671    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.194468    2.251941   16.397209    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272225   -0.001314   16.457168    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.591354    2.246341   16.382488    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.905468    2.990586   18.550221    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571689    0.761406   18.647667    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.496957    3.012965   18.517712    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217303    0.762184   18.615956    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.479156    1.555251   20.774068    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.842970    3.852705   20.478238    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.869751    1.497714   20.723114    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.225101    3.830665   20.690507    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.513521    4.480863    9.966924    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.898752    4.571655   10.014770    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.224371    5.291865   12.100350    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805747    5.284805   12.096453    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128064    6.048495   14.263179    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511257    6.055137   14.264532    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.496232    4.541329   16.411740    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894887    4.534557   16.449113    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.210496    5.309939   18.640885    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.799012    5.322867   18.543071    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.095800    6.085222   20.710322    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.473841    6.027961   20.836928    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515980    0.052317    9.794910    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.752354    2.197293   10.054520    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.119192    3.056751   12.136822    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811756    0.720880   12.055213    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130654    1.500412   14.224075    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437837    3.788168   14.284902    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508570   -0.004188   16.429420    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818179    2.249883   16.400912    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.148607    2.979170   18.507960    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802737    0.768545   18.623214    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.101970    1.514899   20.834828    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.450723    3.705201   20.570637    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143633    4.587507   10.013243    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425058    5.304296   12.095639    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751319    6.047308   14.254963    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128981    4.537316   16.434678    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434273    5.299461   18.577489    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.669330    6.048554   20.714004    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.776284    2.896589   22.456327    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.634371    3.206289    7.999224    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.139979    4.891394   22.457240    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.904666    0.988749    8.148259    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.048459    5.952655    8.111363    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.554293    0.081943   22.723349    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.876880    4.770493   23.272848    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.183865    1.057224    7.309633    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.427983    5.613187    7.976344    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.282456    0.263510   22.743602    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.546487    2.589593   22.694730    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.911110    3.126994    8.298188    ( 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 17:33:14 -4522.452191  -2.03
iter:   2 17:34:07 -4525.692887  -2.54  -2.26
iter:   3 17:34:56 -4521.893351  -3.00  -1.93
iter:   4 17:35:45 -4521.827858  -3.51  -2.52
iter:   5 17:36:35 -4521.744928c -4.09  -2.61
iter:   6 17:37:24 -4521.806132c -3.73  -2.80
iter:   7 17:38:13 -4521.734646c -4.30  -2.67
iter:   8 17:39:03 -4521.737232c -4.30  -2.91
iter:   9 17:39:59 -4521.712780c -5.31  -2.88
iter:  10 17:40:49 -4521.708282c -5.59  -3.11
iter:  11 17:41:40 -4521.724318c -4.76  -3.19
iter:  12 17:42:31 -4521.703330c -5.15  -2.99
iter:  13 17:43:20 -4521.704098c -5.74  -3.55
iter:  14 17:44:21 -4521.703987c -6.00  -3.63
iter:  15 17:45:11 -4521.704345c -6.32  -3.69
iter:  16 17:45:59 -4521.703937c -6.01  -3.82
iter:  17 17:46:57 -4521.703870c -6.45  -4.09c
iter:  18 17:47:58 -4521.703902c -7.50c -4.28c

Converged after 18 iterations.

Dipole moment: (-24.448307, -17.696608, 0.046641) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +546.279642
Potential:     -563.322759
External:        +0.000000
XC:            -4503.711732
Entropy (-ST):   -0.653023
Local:           -0.622542
--------------------------
Free energy:   -4522.030414
Extrapolated:  -4521.703902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.52225    1.61513
  0   338      0.54276    1.54734
  0   339      0.70669    0.79774
  0   340      0.78459    0.46683

  1   337      0.37748    1.89389
  1   338      0.45643    1.78033
  1   339      0.56065    1.48165
  1   340      0.66360    1.01036


Fermi level: 0.66568

No gap

Forces in eV/Ang:
  0 Cu   -0.17127    0.15221    0.24929
  1 Cu    0.00128    0.01649    0.06450
  2 Cu   -0.16171   -0.03220   -0.06832
  3 Cu    0.02019   -0.15486   -0.18957
  4 Cu   -0.02324   -0.01581    0.00525
  5 Cu   -0.00398    0.04714    0.20826
  6 Cu   -0.00727   -0.01180    0.00442
  7 Cu    0.02631   -0.01900    0.02482
  8 Cu   -0.00096    0.00483   -0.01399
  9 Cu   -0.01740   -0.00169    0.00298
 10 Cu    0.02898    0.00368    0.06592
 11 Cu    0.00869    0.00495    0.03379
 12 Cu    0.00045    0.01642   -0.00410
 13 Cu    0.00367    0.01182    0.00948
 14 Cu    0.01018    0.00916   -0.01859
 15 Cu   -0.00921    0.00791    0.00170
 16 Cu   -0.00619    0.07029   -0.04405
 17 Cu   -0.02220    0.00313   -0.04044
 18 Cu   -0.01182    0.02050   -0.02294
 19 Cu    0.02015   -0.01747   -0.05427
 20 Cu    0.00956   -0.01830   -0.01228
 21 Cu   -0.07428   -0.00670   -0.14082
 22 Cu    0.00992    0.07863   -0.05738
 23 Cu   -0.10883   -0.12566    0.11118
 24 Cu    0.00383    0.01374    0.01421
 25 Cu    0.02512    0.03036    0.06299
 26 Cu    0.01550    0.02770    0.05100
 27 Cu   -0.05337    0.03988    0.09604
 28 Cu   -0.00400    0.00187   -0.02723
 29 Cu    0.00673   -0.01276    0.03582
 30 Cu    0.00128   -0.00503   -0.02483
 31 Cu    0.01314   -0.00882   -0.04904
 32 Cu   -0.02913   -0.05624   -0.06506
 33 Cu    0.01153    0.04920   -0.09181
 34 Cu    0.03157   -0.02212    0.01743
 35 Cu   -0.15186   -0.10433   -0.28050
 36 Cu    0.18863    0.05650    0.07443
 37 Cu    0.12221    0.11131   -0.02640
 38 Cu    0.01818   -0.09575    0.08592
 39 Cu    0.01250    0.00781    0.04293
 40 Cu   -0.01347    0.00971    0.04412
 41 Cu    0.00657    0.00421    0.01101
 42 Cu   -0.00434    0.01486   -0.04019
 43 Cu    0.00222    0.00693   -0.00520
 44 Cu   -0.00167    0.01853   -0.02307
 45 Cu    0.00048   -0.01197   -0.06229
 46 Cu   -0.00834    0.03767   -0.10691
 47 Cu    0.02531   -0.03945   -0.08065
 48 Cu    0.01436   -0.14189    0.41198
 49 Cu    0.05179    0.02342    0.09086
 50 Cu   -0.00735   -0.01372    0.03053
 51 Cu   -0.02056   -0.01181   -0.06594
 52 Cu   -0.01659    0.00167   -0.09233
 53 Cu    0.05455    0.01624    0.05930
 54 Cl    0.03062    0.27347    0.02707
 55 Cl    0.18827   -0.31965   -0.04547
 56 Cl   -0.14798    0.10196    0.14589
 57 Cl   -0.02633   -0.02957   -0.07716
 58 Cl    0.13647    0.01480   -0.13547
 59 Cl    0.35105   -0.24408    0.13230
 60 Cl   -0.04118    0.08480    0.37329
 61 Cl   -0.13094    0.05906   -0.39107
 62 Cl   -0.10604    0.03489   -0.06973
 63 Cl   -0.07213   -0.14828   -0.04154
 64 Cl    0.14295   -0.00693    0.02191
 65 Cl   -0.16790    0.16583   -0.10356

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.894262   -0.033872   10.006726    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.145935    2.250873   10.042422    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.378973    0.018104    9.937935    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.591907    2.361355   10.101155    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.897473    3.058886   12.156311    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.600130    0.745834   12.071191    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.503634    3.022025   12.155931    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.225528    0.752944   12.073645    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517668    1.495570   14.261119    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820376    3.788043   14.283140    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894101    1.501781   14.213710    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202007    3.785321   14.273712    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.885545    0.012930   16.435265    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195225    2.249208   16.390317    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273888    0.002475   16.463085    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.590938    2.241766   16.372480    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.905837    2.982210   18.542460    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571085    0.767733   18.665875    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.497630    3.010523   18.508382    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.219377    0.770856   18.624330    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.475711    1.559384   20.790900    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.841876    3.874467   20.442806    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.872633    1.516006   20.730283    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.222655    3.819029   20.690934    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510216    4.473521    9.949380    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.908850    4.577594   10.038401    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.230577    5.292256   12.102738    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801274    5.280067   12.091444    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127499    6.049609   14.260229    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512197    6.055813   14.262831    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.494959    4.542479   16.408238    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897043    4.532615   16.453390    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.217343    5.313921   18.632647    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.793195    5.334889   18.524682    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.098707    6.082879   20.700362    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.443196    6.007704   20.833155    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.538595    0.069382    9.754765    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.739520    2.194593   10.071557    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.115037    3.070831   12.149324    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.807721    0.706401   12.062031    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130166    1.499481   14.212142    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438901    3.792798   14.290122    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508127   -0.001698   16.432786    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818441    2.246692   16.393311    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.147966    2.973478   18.493112    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802559    0.775951   18.626684    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.094702    1.520524   20.852980    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.443385    3.699366   20.539243    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.145560    4.573889   10.047946    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.420153    5.306493   12.090233    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750675    6.045763   14.255607    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127012    4.537103   16.430135    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425594    5.298167   18.552493    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.658846    6.043329   20.688193    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.788356    2.944810   22.411575    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.648622    3.178431    8.008172    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.157713    4.886622   22.432484    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.889627    0.965306    8.155165    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.030523    6.012350    8.223441    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.563454    0.040806   22.647188    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.877344    4.743064   23.369649    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.175551    1.052020    7.192089    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.425904    5.590962    8.001087    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.295081    0.273748   22.689179    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.546815    2.577058   22.721530    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.934418    3.117294    8.345297    ( 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 17:49:25 -4523.039815  -1.97
iter:   2 17:50:20 -4529.516356  -2.25  -2.13
iter:   3 17:51:31 -4522.270404  -2.58  -1.78
iter:   4 17:52:32 -4521.848056  -3.36  -2.33
iter:   5 17:53:21 -4521.869495  -3.83  -2.66
iter:   6 17:54:10 -4521.850048c -3.60  -2.63
iter:   7 17:55:08 -4521.856205c -4.41  -2.68
iter:   8 17:56:11 -4521.768780c -4.59  -2.67
iter:   9 17:57:15 -4521.760616c -5.11  -3.02
iter:  10 17:58:13 -4521.772482c -4.82  -3.13
iter:  11 17:59:11 -4521.761329c -5.01  -3.02
iter:  12 18:00:06 -4521.760148c -5.30  -3.23
iter:  13 18:01:05 -4521.759958c -5.28  -3.33
iter:  14 18:01:55 -4521.757559c -5.78  -3.29
iter:  15 18:03:08 -4521.756064c -5.63  -3.49
iter:  16 18:04:08 -4521.756011c -6.70  -3.87
iter:  17 18:05:08 -4521.756107c -6.51  -3.91
iter:  18 18:06:06 -4521.756136c -6.62  -4.00c
iter:  19 18:07:07 -4521.756112c -6.71  -4.13c
iter:  20 18:08:16 -4521.756065c -7.37  -4.40c
iter:  21 18:09:07 -4521.756057c -7.64c -4.48c

Converged after 21 iterations.

Dipole moment: (-24.361242, -16.405320, 0.064291) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +552.045070
Potential:     -568.069487
External:        +0.000000
XC:            -4504.786015
Entropy (-ST):   -0.646692
Local:           -0.622278
--------------------------
Free energy:   -4522.079403
Extrapolated:  -4521.756057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.47973    1.57749
  0   338      0.50157    1.50015
  0   339      0.66266    0.74949
  0   340      0.73981    0.43393

  1   337      0.31041    1.90610
  1   338      0.40618    1.77248
  1   339      0.49711    1.51669
  1   340      0.62707    0.92216


Fermi level: 0.61147

No gap

Forces in eV/Ang:
  0 Cu   -0.21361    0.13740    0.40414
  1 Cu    0.05524    0.07578    0.07591
  2 Cu   -0.28629   -0.08449   -0.11617
  3 Cu    0.03788   -0.15426   -0.21695
  4 Cu   -0.06796   -0.03030   -0.04864
  5 Cu   -0.04618    0.07529    0.22821
  6 Cu    0.02524   -0.03425   -0.00535
  7 Cu    0.02705   -0.01504    0.06925
  8 Cu   -0.00401    0.01151   -0.00451
  9 Cu   -0.01574   -0.01250   -0.00032
 10 Cu    0.03947    0.01793    0.10933
 11 Cu    0.00641   -0.00135    0.04198
 12 Cu    0.00852    0.02302   -0.03348
 13 Cu    0.00514    0.01811    0.02127
 14 Cu    0.00246   -0.00167   -0.03608
 15 Cu   -0.00591    0.02571    0.02052
 16 Cu    0.01086    0.10326   -0.05977
 17 Cu   -0.02851   -0.00155   -0.08452
 18 Cu   -0.03385    0.03680   -0.02179
 19 Cu    0.02334   -0.04513   -0.07858
 20 Cu    0.02976   -0.02140   -0.01904
 21 Cu   -0.11070   -0.04380   -0.19438
 22 Cu    0.01338    0.03514   -0.03326
 23 Cu   -0.15679   -0.14240    0.11865
 24 Cu   -0.00250    0.03740    0.03252
 25 Cu   -0.00170    0.01112    0.02407
 26 Cu    0.01643    0.04315    0.06438
 27 Cu   -0.07391    0.06241    0.18020
 28 Cu   -0.00260    0.00238   -0.02027
 29 Cu   -0.00035   -0.01136    0.06841
 30 Cu    0.00318   -0.00790   -0.02888
 31 Cu    0.00900   -0.00173   -0.07694
 32 Cu   -0.07707   -0.10298   -0.04026
 33 Cu    0.03818    0.05399   -0.10100
 34 Cu   -0.01539    0.03153    0.00554
 35 Cu   -0.17048   -0.07777   -0.41045
 36 Cu    0.34116    0.08611    0.28846
 37 Cu    0.16926    0.15115   -0.00323
 38 Cu    0.03167   -0.18355    0.10906
 39 Cu    0.04083    0.07409   -0.00075
 40 Cu   -0.01511    0.01652    0.09774
 41 Cu    0.00420   -0.01277    0.00189
 42 Cu   -0.00148    0.01486   -0.07295
 43 Cu   -0.00414    0.01322   -0.00637
 44 Cu   -0.01086    0.03238   -0.03753
 45 Cu   -0.00591   -0.03883   -0.07973
 46 Cu    0.04938    0.11028   -0.22540
 47 Cu    0.02966    0.00564   -0.02531
 48 Cu   -0.00373   -0.08596    0.42788
 49 Cu    0.09421    0.02839    0.18979
 50 Cu   -0.00196   -0.01153    0.04679
 51 Cu   -0.02048   -0.01376   -0.09017
 52 Cu   -0.00161    0.01997   -0.02271
 53 Cu    0.06234   -0.03805    0.04538
 54 Cl   -0.03886    0.17682    0.14425
 55 Cl    0.22161   -0.36295   -0.04018
 56 Cl   -0.04502    0.10935    0.18080
 57 Cl   -0.20646    0.07245   -0.17996
 58 Cl    0.33826   -0.32913   -0.59232
 59 Cl    0.41627   -0.23908    0.29746
 60 Cl   -0.10594    0.12670    0.42413
 61 Cl   -0.03057    0.04822   -0.34445
 62 Cl   -0.18343    0.17493   -0.04178
 63 Cl   -0.07867   -0.23010    0.05234
 64 Cl    0.20353    0.06818   -0.04797
 65 Cl   -0.30151    0.19338   -0.30364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.850969    0.004006   10.074794    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.140976    2.245668   10.048115    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.358599    0.022095    9.938897    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.601214    2.321240   10.085521    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899597    3.057315   12.165701    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.601508    0.753095   12.117619    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.497554    3.024159   12.156717    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.232703    0.751886   12.078775    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517708    1.496049   14.257315    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815996    3.788794   14.284656    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.899497    1.501249   14.225329    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204660    3.786782   14.280666    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.885789    0.016998   16.435976    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196992    2.249766   16.388058    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276592    0.005700   16.460691    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588533    2.241736   16.368623    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.902125    2.989883   18.532345    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.569270    0.772543   18.665270    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.497437    3.012690   18.503070    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.222409    0.773429   18.619385    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.475829    1.554039   20.789808    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.832438    3.883608   20.414041    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.874625    1.534126   20.716750    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.204423    3.793086   20.703256    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.509461    4.476730    9.945694    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.919597    4.582135   10.059467    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.235420    5.296343   12.114689    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.791489    5.280669   12.102892    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126238    6.050332   14.254269    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514298    6.053865   14.268302    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.495381    4.541995   16.402493    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899861    4.530612   16.443790    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.214779    5.306613   18.611870    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.793239    5.344477   18.503983    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.107056    6.075263   20.691108    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.406558    5.982591   20.779648    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.587667    0.088031    9.765927    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.751473    2.208869   10.082630    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.116348    3.062596   12.171838    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.808939    0.701794   12.077579    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127864    1.501069   14.217795    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440493    3.794723   14.294307    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506502    0.002131   16.426724    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818606    2.246939   16.389621    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.147251    2.977837   18.487326    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803155    0.775768   18.614301    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.094312    1.530981   20.829030    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.438118    3.706122   20.532802    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.146626    4.552169   10.125482    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425619    5.308358   12.103736    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748828    6.043063   14.261757    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122478    4.535438   16.415840    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.419333    5.295788   18.523672    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.662198    6.040586   20.679003    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.784864    2.993943   22.411852    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.683787    3.132285    8.010646    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.158015    4.882635   22.465776    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.855286    0.953905    8.102139    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.070814    6.030570    8.219460    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.612017   -0.009654   22.648375    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.897916    4.754605   23.464694    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.114011    1.048657    7.092359    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.433567    5.558513    7.982546    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.282999    0.284754   22.684701    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.557006    2.553718   22.735824    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.927264    3.173158    8.324838    ( 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 18:10:24 -4532.272320  -1.50
iter:   2 18:11:13 -4523.989988  -1.69  -1.76
iter:   3 18:12:05 -4522.216200  -3.07  -2.01
iter:   4 18:12:54 -4522.105760  -3.92  -2.44
iter:   5 18:13:43 -4522.011168c -3.26  -2.54
iter:   6 18:14:32 -4522.029218c -3.51  -2.70
iter:   7 18:15:21 -4521.965783c -4.63  -2.71
iter:   8 18:16:11 -4521.953514c -4.36  -2.95
iter:   9 18:17:00 -4521.955762c -4.16  -3.01
iter:  10 18:17:50 -4521.953971c -5.20  -3.14
iter:  11 18:18:39 -4521.950550c -5.25  -3.25
iter:  12 18:19:28 -4521.949911c -5.47  -3.44
iter:  13 18:20:29 -4521.948829c -5.88  -3.50
iter:  14 18:21:32 -4521.950471c -5.52  -3.59
iter:  15 18:22:31 -4521.948701c -5.90  -3.57
iter:  16 18:23:28 -4521.948448c -6.25  -3.80
iter:  17 18:24:24 -4521.948246c -6.34  -3.90
iter:  18 18:25:24 -4521.948272c -6.80  -4.03c
iter:  19 18:26:18 -4521.948226c -6.69  -4.15c
iter:  20 18:27:09 -4521.948217c -7.48c -4.39c

Converged after 20 iterations.

Dipole moment: (-25.598733, -14.982157, 0.069016) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +541.175319
Potential:     -559.565800
External:        +0.000000
XC:            -4502.577552
Entropy (-ST):   -0.665843
Local:           -0.647262
--------------------------
Free energy:   -4522.281138
Extrapolated:  -4521.948217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.39051    1.59502
  0   338      0.42663    1.46589
  0   339      0.57862    0.75024
  0   340      0.64982    0.45506

  1   337      0.22011    1.91168
  1   338      0.32598    1.76495
  1   339      0.41379    1.51463
  1   340      0.54494    0.91345


Fermi level: 0.52759

No gap

Forces in eV/Ang:
  0 Cu    0.16510   -0.11218   -0.31048
  1 Cu    0.12430    0.09330    0.03225
  2 Cu   -0.23692   -0.09217   -0.17551
  3 Cu   -0.06291    0.00058   -0.25637
  4 Cu   -0.10154   -0.03800   -0.11521
  5 Cu   -0.12082    0.08931    0.10530
  6 Cu    0.05729   -0.03338   -0.01195
  7 Cu    0.02204   -0.00573    0.10005
  8 Cu   -0.00067    0.01361    0.01376
  9 Cu   -0.00662   -0.02290   -0.00774
 10 Cu    0.03625    0.03933    0.11116
 11 Cu   -0.00523   -0.01350    0.00732
 12 Cu    0.01237    0.02666   -0.06419
 13 Cu    0.00436    0.01980    0.03552
 14 Cu   -0.01006   -0.01635   -0.03576
 15 Cu    0.00302    0.03614    0.04252
 16 Cu    0.02108    0.07313   -0.04346
 17 Cu   -0.01704    0.00001   -0.12576
 18 Cu   -0.06396    0.01612   -0.02922
 19 Cu    0.00919   -0.03976   -0.06700
 20 Cu    0.08382   -0.00473    0.03898
 21 Cu   -0.10934   -0.13475    0.00692
 22 Cu   -0.01495   -0.14038    0.11849
 23 Cu   -0.12627   -0.08099    0.10097
 24 Cu    0.01695    0.07986   -0.00010
 25 Cu   -0.05493   -0.03269   -0.10106
 26 Cu    0.00220    0.03456    0.03489
 27 Cu   -0.05436    0.04513    0.24275
 28 Cu    0.00197    0.00305    0.01652
 29 Cu   -0.01664    0.00235    0.10222
 30 Cu    0.00270   -0.00429   -0.01680
 31 Cu   -0.00898    0.01435   -0.07263
 32 Cu   -0.10871   -0.12289    0.00801
 33 Cu    0.04376    0.03659   -0.07127
 34 Cu   -0.07589    0.04260    0.10677
 35 Cu    0.12522    0.19718   -0.01932
 36 Cu   -0.02630   -0.13527    0.14619
 37 Cu    0.25649    0.23423   -0.09175
 38 Cu    0.05984   -0.20093    0.05842
 39 Cu    0.05818    0.13233   -0.06119
 40 Cu   -0.01519    0.00329    0.15523
 41 Cu    0.00370   -0.03268   -0.00977
 42 Cu    0.00404    0.00209   -0.08766
 43 Cu   -0.01275    0.01269    0.00028
 44 Cu   -0.01358    0.02187   -0.06155
 45 Cu   -0.01694   -0.04544   -0.04940
 46 Cu   -0.00025    0.07367   -0.07762
 47 Cu   -0.01200    0.12675    0.12377
 48 Cu   -0.04555    0.11107   -0.17270
 49 Cu    0.11350    0.02632    0.24659
 50 Cu    0.01560    0.00948    0.04611
 51 Cu   -0.00418   -0.00329   -0.07498
 52 Cu    0.01747    0.04037    0.10098
 53 Cu    0.01964   -0.05964    0.09415
 54 Cl   -0.06315    0.01788   -0.02846
 55 Cl    0.10062   -0.27657   -0.01620
 56 Cl    0.11257    0.04016   -0.07957
 57 Cl   -0.09874   -0.01365    0.13496
 58 Cl    0.05180   -0.11090    0.24203
 59 Cl    0.09303   -0.27787   -0.12992
 60 Cl   -0.18165    0.08811    0.40305
 61 Cl    0.25097    0.10875   -0.32704
 62 Cl   -0.21102    0.18589    0.09387
 63 Cl    0.05996   -0.15120   -0.11379
 64 Cl    0.23175    0.18856   -0.12262
 65 Cl   -0.29193   -0.09806   -0.04579

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.834619    0.019372   10.109567    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.147168    2.250385   10.057661    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.325093    0.021179    9.924241    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.603723    2.302511   10.067086    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.893191    3.056272   12.168099    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592715    0.768505   12.164010    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.497315    3.023213   12.157902    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.244343    0.749883   12.090261    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518225    1.496478   14.253677    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.811180    3.788053   14.286127    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.907911    1.504341   14.241435    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206563    3.787697   14.288869    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.886449    0.025617   16.429926    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198845    2.250587   16.386439    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277602    0.007581   16.459547    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587759    2.243169   16.364706    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.903667    2.997961   18.516477    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.565318    0.779100   18.663309    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.489060    3.014758   18.489438    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.226722    0.774271   18.614791    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.483991    1.555018   20.806983    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.811301    3.887124   20.365720    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.876076    1.538670   20.731649    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.176410    3.761337   20.723940    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.507866    4.481892    9.932001    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.925022    4.584947   10.073334    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.242975    5.303662   12.126651    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.775903    5.285143   12.137022    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125551    6.051892   14.251761    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513666    6.053791   14.283089    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.494757    4.542031   16.394900    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901767    4.530184   16.433229    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203402    5.289514   18.599684    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.795378    5.363961   18.470885    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.099723    6.080463   20.690587    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.378211    5.978316   20.743391    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.633201    0.097019    9.765481    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.778668    2.242179   10.090948    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121625    3.040882   12.200170    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.814563    0.707220   12.078940    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124486    1.501871   14.231379    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.442367    3.794602   14.298850    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506075    0.006080   16.414733    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817106    2.246368   16.381999    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.145229    2.978199   18.464983    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800939    0.774606   18.605319    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.090996    1.552656   20.818903    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432014    3.714338   20.513625    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.142263    4.548481   10.172580    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439966    5.315172   12.139278    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749556    6.041700   14.271273    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118334    4.533885   16.395932    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.412795    5.299467   18.507164    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.658950    6.026883   20.666983    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.793281    3.056601   22.378630    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.721497    3.050897    8.015650    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.171162    4.887090   22.454917    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.820917    0.936764    8.101663    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.081588    6.052896    8.310647    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.667633   -0.101841   22.582831    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.882403    4.751698   23.635624    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.114539    1.055492    6.915374    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.403560    5.552931    8.010344    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.290145    0.272431   22.627437    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.593851    2.559420   22.744736    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.901106    3.183932    8.338793    ( 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 18:28:27 -4526.263321  -1.67
iter:   2 18:29:16 -4523.950692  -2.05  -1.94
iter:   3 18:30:06 -4522.379956  -3.05  -1.97
iter:   4 18:31:08 -4522.420784  -3.66  -2.44
iter:   5 18:32:08 -4522.279248c -3.99  -2.43
iter:   6 18:32:58 -4522.211922c -3.45  -2.60
iter:   7 18:33:54 -4522.202166c -4.66  -2.90
iter:   8 18:35:02 -4522.200706c -4.40  -2.98
iter:   9 18:35:54 -4522.194783c -4.90  -3.12
iter:  10 18:36:42 -4522.194701c -5.36  -3.22
iter:  11 18:37:31 -4522.196559c -4.69  -3.36
iter:  12 18:38:21 -4522.194937c -5.65  -3.38
iter:  13 18:39:10 -4522.193770c -6.07  -3.61
iter:  14 18:40:09 -4522.193181c -5.72  -3.78
iter:  15 18:41:10 -4522.193044c -6.08  -3.89
iter:  16 18:42:07 -4522.193197c -6.19  -3.99
iter:  17 18:42:57 -4522.193143c -7.12  -4.22c
iter:  18 18:43:46 -4522.193138c -7.28  -4.28c
iter:  19 18:44:35 -4522.193117c -7.62c -4.35c

Converged after 19 iterations.

Dipole moment: (-21.514233, -9.172961, 0.065824) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +541.607829
Potential:     -560.132150
External:        +0.000000
XC:            -4502.751295
Entropy (-ST):   -0.685352
Local:           -0.574825
--------------------------
Free energy:   -4522.535793
Extrapolated:  -4522.193117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.28988    1.59811
  0   338      0.36837    1.28927
  0   339      0.49574    0.67336
  0   340      0.55865    0.42588

  1   337      0.12731    1.90570
  1   338      0.24579    1.72146
  1   339      0.30761    1.53817
  1   340      0.44237    0.92789


Fermi level: 0.42792

No gap

Forces in eV/Ang:
  0 Cu    0.09271   -0.13499   -0.26642
  1 Cu    0.14019    0.04149    0.03975
  2 Cu   -0.00754   -0.03980   -0.11008
  3 Cu   -0.05231    0.08445   -0.16250
  4 Cu   -0.05479   -0.04016   -0.12715
  5 Cu   -0.06803    0.02187   -0.12307
  6 Cu    0.05003   -0.00504   -0.01555
  7 Cu   -0.04020    0.01117    0.07523
  8 Cu    0.00873    0.01870    0.01716
  9 Cu    0.00078   -0.03153   -0.01246
 10 Cu    0.01394    0.05043    0.06008
 11 Cu   -0.01559   -0.02451   -0.06944
 12 Cu    0.01571    0.02827   -0.08038
 13 Cu    0.00522    0.01883    0.03497
 14 Cu   -0.01532   -0.02604   -0.00794
 15 Cu    0.00984    0.03944    0.05688
 16 Cu   -0.01296    0.00292    0.02831
 17 Cu    0.00713    0.00818   -0.12861
 18 Cu   -0.06741   -0.01868   -0.03711
 19 Cu   -0.01832    0.00323   -0.02814
 20 Cu    0.07713   -0.02758    0.03341
 21 Cu   -0.08949   -0.07928    0.05827
 22 Cu   -0.06886   -0.18675    0.13240
 23 Cu   -0.02628    0.04429    0.02871
 24 Cu   -0.01852    0.10973    0.01017
 25 Cu   -0.09448   -0.14918   -0.06354
 26 Cu   -0.03582    0.00517   -0.00744
 27 Cu    0.04137    0.01556    0.12928
 28 Cu   -0.00190    0.00551    0.06686
 29 Cu   -0.02789    0.02328    0.10290
 30 Cu    0.00423    0.00040    0.00854
 31 Cu   -0.03758    0.03023   -0.04355
 32 Cu   -0.06379   -0.08295    0.03113
 33 Cu    0.01731   -0.02720    0.00419
 34 Cu   -0.04633    0.01629    0.05280
 35 Cu    0.16041    0.19290    0.03375
 36 Cu   -0.06671   -0.04342    0.29553
 37 Cu    0.09610    0.09454    0.02656
 38 Cu    0.05396   -0.05703   -0.05132
 39 Cu    0.05256    0.13826   -0.05579
 40 Cu   -0.01580   -0.01651    0.18937
 41 Cu    0.00722   -0.04916   -0.02683
 42 Cu    0.00289   -0.01827   -0.05791
 43 Cu   -0.02257    0.01085    0.02050
 44 Cu   -0.01688    0.04244   -0.02898
 45 Cu   -0.01638   -0.03734   -0.01878
 46 Cu    0.02463    0.08196   -0.09606
 47 Cu   -0.06305    0.10682    0.14614
 48 Cu    0.00376    0.08220   -0.17164
 49 Cu    0.05603   -0.04369    0.13347
 50 Cu    0.03818    0.03935    0.02343
 51 Cu    0.02152    0.01896   -0.02668
 52 Cu    0.00256    0.04010    0.11747
 53 Cu   -0.03348   -0.08901   -0.01072
 54 Cl   -0.15212   -0.12479    0.03669
 55 Cl   -0.04059   -0.10892    0.03793
 56 Cl    0.27996   -0.09507   -0.09439
 57 Cl   -0.05356   -0.06608    0.15376
 58 Cl    0.08420    0.05106    0.01779
 59 Cl   -0.09143   -0.07773   -0.21048
 60 Cl   -0.10000    0.04731    0.49533
 61 Cl    0.13029    0.05026   -0.33585
 62 Cl   -0.08897    0.02982    0.14570
 63 Cl    0.19089    0.04119   -0.06089
 64 Cl    0.12386    0.10012   -0.23298
 65 Cl   -0.19507   -0.05743   -0.11684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.816157    0.036724   10.148831    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.154159    2.255710   10.068441    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.287258    0.020144    9.907691    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.606556    2.281362   10.046270    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.885957    3.055095   12.170808    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.582786    0.785905   12.216394    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.497044    3.022145   12.159240    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.257486    0.747621   12.103230    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518809    1.496962   14.249568    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.805741    3.787217   14.287789    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.917411    1.507833   14.259622    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.208712    3.788731   14.298131    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.887194    0.035351   16.423093    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200938    2.251514   16.384610    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.278743    0.009704   16.458256    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586886    2.244786   16.360282    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.905408    3.007084   18.498560    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.560856    0.786504   18.661095    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.479601    3.017093   18.474045    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.231593    0.775221   18.609602    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.493208    1.556123   20.826377    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.787432    3.891094   20.311157    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.877714    1.543800   20.748473    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.144778    3.725487   20.747297    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.506065    4.487721    9.916538    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.931148    4.588123   10.088993    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.251507    5.311925   12.140157    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.758303    5.290195   12.175561    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124775    6.053653   14.248928    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512952    6.053708   14.299787    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.494053    4.542070   16.386326    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.903920    4.529700   16.421302    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.190555    5.270206   18.585924    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.797793    5.385961   18.433512    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.091442    6.086335   20.689998    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.346201    5.973489   20.702450    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.684617    0.107168    9.764977    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.809377    2.279794   10.100340    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.127584    3.016362   12.232162    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.820914    0.713347   12.080477    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120672    1.502776   14.246718    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.444483    3.794464   14.303980    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505592    0.010538   16.401192    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815412    2.245722   16.373392    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.142946    2.978609   18.439752    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.798437    0.773293   18.595176    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.087252    1.577131   20.807467    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.425122    3.723617   20.491970    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.137336    4.544315   10.225763    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.456167    5.322868   12.179413    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750378    6.040162   14.282018    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.113655    4.532131   16.373451    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.405412    5.303622   18.488524    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.655282    6.011409   20.653409    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.802785    3.127353   22.341116    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.764079    2.958993    8.021301    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.186008    4.892122   22.442656    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.782108    0.917408    8.101126    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.093754    6.078106    8.413616    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.730434   -0.205938   22.508818    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.864885    4.748416   23.828637    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.115135    1.063209    6.715524    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.369675    5.546627    8.041734    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.298215    0.258515   22.562775    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.635456    2.565859   22.754800    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.871569    3.196098    8.354551    ( 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 18:45:59 -4527.042952  -1.58
iter:   2 18:47:02 -4524.277107  -2.02  -1.92
iter:   3 18:48:05 -4523.003243  -2.97  -1.95
iter:   4 18:48:54 -4522.512612  -3.74  -2.22
iter:   5 18:49:49 -4522.484693  -3.69  -2.38
iter:   6 18:50:54 -4522.479629c -3.37  -2.45
iter:   7 18:51:52 -4522.446560c -4.49  -2.49
iter:   8 18:52:50 -4522.305404c -3.99  -2.53
iter:   9 18:53:42 -4522.303609c -4.96  -2.84
iter:  10 18:54:32 -4522.285017c -5.16  -2.86
iter:  11 18:55:27 -4522.300051c -4.61  -3.05
iter:  12 18:56:17 -4522.280782c -4.93  -2.94
iter:  13 18:57:06 -4522.279472c -5.85  -3.26
iter:  14 18:57:56 -4522.280441c -5.30  -3.36
iter:  15 18:58:45 -4522.279212c -5.78  -3.41
iter:  16 18:59:37 -4522.278387c -6.04  -3.66
iter:  17 19:00:27 -4522.279070c -6.02  -3.70
iter:  18 19:01:16 -4522.278395c -6.58  -3.71
iter:  19 19:02:06 -4522.278194c -6.97  -3.92
iter:  20 19:02:55 -4522.278065c -7.13  -4.02c
iter:  21 19:03:44 -4522.277937c -6.94  -4.08c
iter:  22 19:04:33 -4522.278153c -7.23  -4.20c
iter:  23 19:05:23 -4522.277930c -7.52c -4.24c

Converged after 23 iterations.

Dipole moment: (-18.143162, -5.530008, 0.044533) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +545.815414
Potential:     -563.721327
External:        +0.000000
XC:            -4503.488227
Entropy (-ST):   -0.720451
Local:           -0.523565
--------------------------
Free energy:   -4522.638155
Extrapolated:  -4522.277930

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.18901    1.58704
  0   338      0.30565    1.08971
  0   339      0.40887    0.59788
  0   340      0.46239    0.39958

  1   337      0.04245    1.88663
  1   338      0.15539    1.68645
  1   339      0.20943    1.51611
  1   340      0.33004    0.96801


Fermi level: 0.32364

No gap

Forces in eV/Ang:
  0 Cu   -0.00473   -0.16752   -0.18631
  1 Cu    0.14083   -0.00722    0.05679
  2 Cu    0.33277    0.02261   -0.02342
  3 Cu   -0.03829    0.19562   -0.06031
  4 Cu   -0.00003   -0.04472   -0.15178
  5 Cu    0.02764   -0.07349   -0.37310
  6 Cu    0.04382    0.03116   -0.03055
  7 Cu   -0.11939    0.02527    0.04905
  8 Cu    0.01810    0.02399    0.02708
  9 Cu    0.00721   -0.04324   -0.01291
 10 Cu   -0.00878    0.06377   -0.00275
 11 Cu   -0.02715   -0.03560   -0.15455
 12 Cu    0.02344    0.03593   -0.09205
 13 Cu    0.00627    0.01645    0.03899
 14 Cu   -0.02305   -0.03508    0.03218
 15 Cu    0.01948    0.03973    0.08583
 16 Cu   -0.05624   -0.07541    0.12096
 17 Cu    0.03535    0.01468   -0.12674
 18 Cu   -0.07339   -0.06812   -0.05645
 19 Cu   -0.05322    0.04564    0.01069
 20 Cu    0.05849   -0.04172    0.01482
 21 Cu   -0.04873   -0.01759    0.12691
 22 Cu   -0.15335   -0.27357    0.12336
 23 Cu    0.10338    0.21593   -0.08932
 24 Cu   -0.05292    0.13179    0.03532
 25 Cu   -0.14186   -0.29733    0.02162
 26 Cu   -0.08810   -0.02550   -0.06368
 27 Cu    0.15336   -0.00511   -0.00478
 28 Cu   -0.00559    0.01239    0.12757
 29 Cu   -0.04176    0.04414    0.10602
 30 Cu    0.00527    0.00233    0.05222
 31 Cu   -0.06919    0.04727   -0.00630
 32 Cu   -0.01746   -0.02405    0.03959
 33 Cu   -0.01243   -0.10308    0.11322
 34 Cu    0.05770   -0.03903   -0.11989
 35 Cu    0.22680    0.19626    0.10584
 36 Cu   -0.13406    0.08698    0.50553
 37 Cu   -0.11925   -0.10140    0.21582
 38 Cu    0.03319    0.11876   -0.18317
 39 Cu    0.04568    0.13734   -0.04605
 40 Cu   -0.02243   -0.03786    0.24976
 41 Cu    0.01285   -0.06920   -0.04436
 42 Cu   -0.00104   -0.03978   -0.00789
 43 Cu   -0.03644    0.00679    0.05399
 44 Cu   -0.02235    0.06406    0.02229
 45 Cu   -0.00788   -0.02806    0.02376
 46 Cu    0.07545    0.09685   -0.14815
 47 Cu   -0.11711    0.07348    0.16349
 48 Cu    0.06464    0.06522   -0.15573
 49 Cu   -0.00231   -0.11729   -0.00778
 50 Cu    0.06512    0.07338    0.00790
 51 Cu    0.04882    0.04670    0.04543
 52 Cu   -0.01204    0.03998    0.14225
 53 Cu   -0.12277   -0.15178   -0.18585
 54 Cl   -0.26999   -0.32546    0.18907
 55 Cl   -0.17985   -0.00341    0.05803
 56 Cl    0.52200   -0.28688   -0.05767
 57 Cl    0.00870   -0.08108    0.13779
 58 Cl    0.00976    0.13012   -0.37388
 59 Cl   -0.42287    0.21588   -0.17214
 60 Cl   -0.04992    0.02671    0.60747
 61 Cl    0.02285    0.05369   -0.43888
 62 Cl    0.01767   -0.09263    0.18036
 63 Cl    0.38339    0.22640    0.11216
 64 Cl    0.04882    0.07922   -0.34671
 65 Cl   -0.04043   -0.00978   -0.29849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.801251    0.036565   10.157986    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.172598    2.257983   10.079210    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.286286    0.020795    9.896780    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.605716    2.280304   10.024702    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880898    3.049073   12.158919    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.577325    0.792794   12.224557    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.500791    3.024119   12.156675    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.256514    0.748790   12.118766    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.520755    1.499865   14.249086    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.802179    3.782448   14.287551    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.923901    1.516455   14.274930    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.208000    3.786180   14.291382    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890187    0.045742   16.409693    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203328    2.253942   16.387092    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277403    0.008048   16.459273    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587813    2.250160   16.365575    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901601    3.007784   18.495502    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.560599    0.793358   18.644661    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.466266    3.012855   18.458198    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.230663    0.780312   18.605146    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.506332    1.551133   20.842336    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.764651    3.891769   20.286713    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.865110    1.523702   20.773217    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.128414    3.716282   20.755190    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.500095    4.506119    9.906067    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.922211    4.562590   10.102547    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.249846    5.315567   12.145224    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.758338    5.293117   12.206031    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123560    6.056076   14.257861    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508670    6.057499   14.322600    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.494279    4.542104   16.384502    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899094    4.533641   16.410765    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.178952    5.252549   18.576505    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.798874    5.391858   18.415960    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.090799    6.085953   20.678355    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.343851    5.989830   20.676597    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.710442    0.119353    9.816182    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.823930    2.301179   10.128162    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.135066    3.007293   12.240557    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.830014    0.731648   12.079360    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.115804    1.500345   14.282311    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.447276    3.787676   14.303374    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505070    0.010297   16.389510    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.810679    2.246110   16.371679    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.138091    2.985944   18.423527    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.795763    0.769672   18.588083    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.091992    1.604469   20.781850    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.410357    3.735994   20.485125    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.139038    4.545678   10.248424    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.469067    5.317784   12.211694    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.756956    6.045596   14.291182    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.114527    4.535043   16.359532    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.398673    5.310281   18.486596    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.643315    5.985689   20.623018    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.770726    3.144177   22.332429    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.785499    2.894826    8.032704    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.270269    4.873305   22.448028    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.728518    0.893604    8.103558    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.121767    6.100120    8.452149    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.727615   -0.258938   22.442684    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.844954    4.749988   24.027635    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.118082    1.077246    6.528482    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.349853    5.539837    8.074243    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.342267    0.267176   22.531471    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.669272    2.578947   22.729905    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.842725    3.204418    8.334898    ( 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 19:06:40 -4525.320295  -1.83
iter:   2 19:07:35 -4524.630459  -2.21  -2.06
iter:   3 19:08:19 -4523.338018  -3.05  -1.96
iter:   4 19:09:02 -4522.784508  -3.68  -2.21
iter:   5 19:09:55 -4522.931638  -3.80  -2.46
iter:   6 19:10:59 -4522.740645c -3.46  -2.38
iter:   7 19:11:59 -4522.785855c -4.48  -2.54
iter:   8 19:12:58 -4522.615245c -4.26  -2.50
iter:   9 19:13:56 -4522.570524c -4.35  -2.81
iter:  10 19:14:53 -4522.572932c -5.24  -3.07
iter:  11 19:15:52 -4522.572014c -5.16  -3.01
iter:  12 19:16:50 -4522.563441c -5.51  -3.09
iter:  13 19:17:46 -4522.561545c -5.52  -3.30
iter:  14 19:18:44 -4522.560704c -5.74  -3.42
iter:  15 19:19:47 -4522.560211c -5.61  -3.47
iter:  16 19:20:52 -4522.561205c -6.22  -3.79
iter:  17 19:21:53 -4522.560722c -7.25  -3.93
iter:  18 19:23:01 -4522.560944c -7.25  -3.93
iter:  19 19:24:05 -4522.561130c -6.77  -4.01c
iter:  20 19:25:09 -4522.560971c -7.07  -4.04c
iter:  21 19:26:09 -4522.560981c -6.62  -4.13c
iter:  22 19:27:12 -4522.560828c -7.71c -4.48c

Converged after 22 iterations.

Dipole moment: (-16.490787, -4.927405, 0.031178) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +545.639657
Potential:     -563.848831
External:        +0.000000
XC:            -4503.433419
Entropy (-ST):   -0.754349
Local:           -0.541060
--------------------------
Free energy:   -4522.938003
Extrapolated:  -4522.560828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.12423    1.47341
  0   338      0.23100    0.98059
  0   339      0.32477    0.54717
  0   340      0.36679    0.39666

  1   337     -0.02563    1.85208
  1   338      0.05213    1.70386
  1   339      0.12962    1.45223
  1   340      0.21875    1.04182


Fermi level: 0.22712

No gap

Forces in eV/Ang:
  0 Cu    0.06913   -0.15196   -0.14804
  1 Cu    0.06473   -0.06324    0.07036
  2 Cu    0.34052    0.01612    0.03512
  3 Cu   -0.02872    0.21015   -0.05695
  4 Cu    0.03754   -0.06776   -0.07474
  5 Cu    0.04898   -0.10990   -0.31933
  6 Cu    0.00937    0.07225    0.01307
  7 Cu   -0.12611   -0.00236    0.01887
  8 Cu    0.01026    0.01953    0.02138
  9 Cu    0.01996   -0.02911   -0.00252
 10 Cu   -0.05836    0.03837   -0.09948
 11 Cu   -0.02145   -0.01093   -0.14561
 12 Cu    0.01678    0.00188   -0.01444
 13 Cu   -0.01551    0.02913    0.00163
 14 Cu   -0.01851   -0.02811    0.07622
 15 Cu    0.02118    0.03592    0.07904
 16 Cu   -0.08721   -0.08407    0.16451
 17 Cu    0.03490    0.00227   -0.10500
 18 Cu   -0.02696   -0.06550   -0.00955
 19 Cu   -0.06499    0.03848    0.03341
 20 Cu   -0.00176   -0.05201   -0.00926
 21 Cu   -0.00826   -0.02062    0.23340
 22 Cu   -0.13554   -0.13699    0.01107
 23 Cu    0.16015    0.24290   -0.21777
 24 Cu   -0.04394    0.05189    0.02967
 25 Cu   -0.10224   -0.22286    0.00329
 26 Cu   -0.06575   -0.00661   -0.07807
 27 Cu    0.14838    0.00706   -0.11334
 28 Cu    0.00469    0.00804    0.11169
 29 Cu   -0.02458    0.04185   -0.00597
 30 Cu   -0.00435   -0.00232    0.04038
 31 Cu   -0.05309    0.01988    0.03409
 32 Cu    0.05133    0.03764    0.02953
 33 Cu   -0.03910   -0.09532    0.11316
 34 Cu    0.19102   -0.13566   -0.13164
 35 Cu    0.01947    0.07345   -0.06199
 36 Cu   -0.27512    0.00252    0.48345
 37 Cu   -0.09924   -0.05111    0.03189
 38 Cu    0.02632    0.15774   -0.14040
 39 Cu    0.03324    0.03043    0.08654
 40 Cu    0.03358   -0.01309    0.06975
 41 Cu    0.00577   -0.05632   -0.03963
 42 Cu   -0.00074   -0.02629    0.04889
 43 Cu   -0.03092    0.01290    0.08257
 44 Cu   -0.03560    0.06921    0.07690
 45 Cu   -0.00219   -0.00346    0.03863
 46 Cu    0.01675    0.03522   -0.14072
 47 Cu   -0.11467   -0.03261    0.11010
 48 Cu    0.04617    0.05492   -0.22731
 49 Cu   -0.04185   -0.06755   -0.10727
 50 Cu    0.04572    0.05680   -0.02793
 51 Cu    0.03754    0.04017    0.08449
 52 Cu   -0.03375    0.01307    0.04484
 53 Cu   -0.02436    0.02909    0.01935
 54 Cl   -0.15838   -0.12991    0.18957
 55 Cl   -0.19630   -0.03112    0.05193
 56 Cl    0.18847   -0.23455   -0.08638
 57 Cl    0.19116   -0.13048    0.12720
 58 Cl   -0.02434    0.23657   -0.40212
 59 Cl   -0.28970    0.18981    0.12731
 60 Cl   -0.00602    0.03795    0.60287
 61 Cl   -0.03282    0.05565   -0.40180
 62 Cl    0.00235   -0.10812    0.17450
 63 Cl    0.41512    0.11103    0.01177
 64 Cl    0.01440   -0.00197   -0.29789
 65 Cl    0.00568    0.06592   -0.14187

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.786346    0.036405   10.167140    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.191037    2.260256   10.089979    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.285315    0.021447    9.885870    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.604877    2.279247   10.003133    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.875839    3.043051   12.147031    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.571865    0.799682   12.232721    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.504537    3.026093   12.154110    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.255543    0.749958   12.134301    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.522702    1.502767   14.248604    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.798616    3.777680   14.287314    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.930392    1.525076   14.290237    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207287    3.783630   14.284632    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893181    0.056133   16.396292    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205717    2.256369   16.389574    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276064    0.006393   16.460290    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588740    2.255534   16.370868    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897794    3.008484   18.492444    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.560342    0.800211   18.628227    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.452932    3.008618   18.442350    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.229732    0.785402   18.600691    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.519456    1.546143   20.858295    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.741869    3.892444   20.262270    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.852505    1.503605   20.797961    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.112049    3.707078   20.763083    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.494126    4.524518    9.895596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.913273    4.537056   10.116102    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.248185    5.319209   12.150290    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.758373    5.296040   12.236500    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122345    6.058499   14.266794    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504387    6.061290   14.345414    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.494505    4.542138   16.382678    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894268    4.537582   16.400227    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.167349    5.234891   18.567086    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.799956    5.397754   18.398408    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.090155    6.085571   20.666711    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.341500    6.006172   20.650744    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.736266    0.131538    9.867387    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.838482    2.322565   10.155984    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.142547    2.998225   12.248952    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.839114    0.749949   12.078244    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.110937    1.497914   14.317904    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.450068    3.780889   14.302767    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504547    0.010056   16.377829    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.805946    2.246498   16.369965    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.133235    2.993279   18.407302    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.793089    0.766050   18.580989    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.096731    1.631807   20.756234    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.395593    3.748372   20.478280    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.140740    4.547040   10.271085    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.481968    5.312700   12.243975    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.763534    6.051030   14.300347    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.115399    4.537955   16.345613    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.391935    5.316941   18.484668    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.631347    5.959968   20.592627    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.738668    3.161001   22.323743    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.806918    2.830659    8.044107    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.354529    4.854488   22.453400    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.674928    0.869799    8.105991    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.149780    6.122135    8.490683    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.724795   -0.311939   22.376551    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.825023    4.751559   24.226633    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.121030    1.091283    6.341440    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.330031    5.533046    8.106752    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.386319    0.275837   22.500167    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.703089    2.592035   22.705010    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.813881    3.212737    8.315245    ( 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 19:28:39 -4525.369860  -1.85
iter:   2 19:29:30 -4525.610496  -2.22  -2.07
iter:   3 19:30:24 -4523.068119  -3.22  -1.86
iter:   4 19:31:18 -4522.896799  -3.74  -2.29
iter:   5 19:32:09 -4523.157037c -3.60  -2.47
iter:   6 19:33:09 -4522.792170  -3.67  -2.33
iter:   7 19:34:00 -4522.785024  -4.03  -2.62
iter:   8 19:34:58 -4522.763877c -5.14  -2.65
iter:   9 19:35:59 -4522.672181c -4.15  -2.68
iter:  10 19:36:58 -4522.667873c -5.06  -3.19
iter:  11 19:37:54 -4522.684488c -5.08  -3.21
iter:  12 19:38:44 -4522.677204c -5.24  -3.04
iter:  13 19:39:33 -4522.669006c -5.24  -3.09
iter:  14 19:40:33 -4522.672768c -5.33  -3.30
iter:  15 19:41:26 -4522.673329c -5.62  -3.47
iter:  16 19:42:19 -4522.670117c -5.64  -3.31
iter:  17 19:43:18 -4522.671112c -6.20  -3.64
iter:  18 19:44:23 -4522.668947c -6.23  -3.68
iter:  19 19:45:18 -4522.669290c -6.74  -3.98
iter:  20 19:46:09 -4522.669301c -6.83  -4.14c
iter:  21 19:47:00 -4522.669692c -6.74  -4.24c
iter:  22 19:47:50 -4522.669649c -7.92c -4.47c

Converged after 22 iterations.

Dipole moment: (-15.129795, -5.126997, 0.022284) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +548.086676
Potential:     -566.087795
External:        +0.000000
XC:            -4503.771604
Entropy (-ST):   -0.776510
Local:           -0.508671
--------------------------
Free energy:   -4523.057904
Extrapolated:  -4522.669649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.06108    1.39151
  0   338      0.15954    0.92148
  0   339      0.25082    0.51072
  0   340      0.28398    0.39506

  1   337     -0.08107    1.80907
  1   338     -0.04769    1.74314
  1   339      0.05318    1.42442
  1   340      0.13072    1.06528


Fermi level: 0.14380

No gap

Forces in eV/Ang:
  0 Cu    0.15203   -0.13854   -0.11896
  1 Cu   -0.01755   -0.11806    0.08810
  2 Cu    0.35701    0.00977    0.12587
  3 Cu   -0.02291    0.22945   -0.05509
  4 Cu    0.07767   -0.09573    0.00991
  5 Cu    0.07921   -0.15389   -0.27223
  6 Cu   -0.03035    0.11669    0.06301
  7 Cu   -0.13693   -0.02594   -0.01297
  8 Cu    0.00269    0.01524    0.01733
  9 Cu    0.03409   -0.01968    0.01047
 10 Cu   -0.10755    0.01338   -0.20434
 11 Cu   -0.01494    0.01466   -0.13713
 12 Cu    0.01245   -0.03457    0.07765
 13 Cu   -0.04021    0.03918   -0.03864
 14 Cu   -0.01663   -0.02472    0.13260
 15 Cu    0.02643    0.03429    0.07404
 16 Cu   -0.12032   -0.09355    0.20759
 17 Cu    0.03477   -0.01136   -0.07988
 18 Cu    0.02482   -0.06112    0.04506
 19 Cu   -0.07835    0.02768    0.05602
 20 Cu   -0.06211   -0.06814   -0.03729
 21 Cu    0.03851   -0.02285    0.33594
 22 Cu   -0.11469    0.02836   -0.12898
 23 Cu    0.23084    0.31393   -0.39552
 24 Cu   -0.02566   -0.04270    0.02231
 25 Cu   -0.07158   -0.13735   -0.01408
 26 Cu   -0.04269    0.00794   -0.09746
 27 Cu    0.14276    0.02003   -0.22576
 28 Cu    0.01650    0.00671    0.09270
 29 Cu   -0.00797    0.03765   -0.12644
 30 Cu   -0.01354   -0.00977    0.03256
 31 Cu   -0.03758   -0.00835    0.07664
 32 Cu    0.12259    0.10321    0.01844
 33 Cu   -0.06418   -0.08854    0.12267
 34 Cu    0.35338   -0.21864   -0.22683
 35 Cu   -0.24092   -0.05791   -0.28847
 36 Cu   -0.43720   -0.06888    0.43430
 37 Cu   -0.09155   -0.01011   -0.18308
 38 Cu    0.01900    0.21089   -0.09568
 39 Cu    0.02663   -0.07730    0.24339
 40 Cu    0.09098    0.01487   -0.11719
 41 Cu   -0.00315   -0.04941   -0.03012
 42 Cu   -0.00049   -0.01211    0.11335
 43 Cu   -0.03059    0.02067    0.11802
 44 Cu   -0.04771    0.07545    0.13777
 45 Cu    0.00546    0.01992    0.05809
 46 Cu   -0.03603   -0.02979   -0.12882
 47 Cu   -0.12026   -0.13077    0.07556
 48 Cu    0.02915    0.06372   -0.29959
 49 Cu   -0.08455   -0.01936   -0.21668
 50 Cu    0.02869    0.04119   -0.06482
 51 Cu    0.02633    0.03275    0.13084
 52 Cu   -0.05951   -0.01707   -0.06215
 53 Cu    0.07862    0.21711    0.21518
 54 Cl    0.00491   -0.00545    0.19604
 55 Cl   -0.25405   -0.00611    0.01640
 56 Cl   -0.11191   -0.17710   -0.09630
 57 Cl    0.38939   -0.14375    0.07698
 58 Cl   -0.11555    0.30281   -0.41416
 59 Cl   -0.14780    0.18846    0.65377
 60 Cl    0.02181    0.05065    0.47116
 61 Cl   -0.04803    0.03741   -0.30053
 62 Cl   -0.01528   -0.13763    0.08493
 63 Cl    0.42059    0.03884   -0.06002
 64 Cl   -0.04268   -0.16577   -0.11201
 65 Cl    0.07683    0.13475    0.01365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.820842   -0.007768   10.101170    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.217477    2.260744   10.108166    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.322199    0.008317    9.875634    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.590307    2.319332    9.953450    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.870840    3.023049   12.116099    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.569236    0.785061   12.175858    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513020    3.035813   12.155786    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.228829    0.748809   12.147835    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.524205    1.508632   14.255897    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.803176    3.768585   14.285560    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.921399    1.536552   14.281594    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202150    3.779641   14.255311    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898216    0.056068   16.389281    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202200    2.265105   16.395876    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270989   -0.002178   16.470509    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.593299    2.267899   16.394912    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.881336    3.003922   18.524748    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.565372    0.796966   18.587947    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.443481    2.999151   18.443640    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217123    0.784264   18.596323    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.527013    1.532489   20.850131    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.731229    3.865745   20.324924    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.824800    1.464740   20.800835    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.133795    3.754633   20.725897    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.489564    4.542337    9.910252    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.884552    4.491286   10.098403    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.232972    5.320527   12.137334    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.783679    5.304920   12.236179    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123928    6.060027   14.289688    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.498228    6.068578   14.351405    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.494533    4.540399   16.390757    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.882721    4.542823   16.398675    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.166359    5.230674   18.575087    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.798739    5.377241   18.422731    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124812    6.064418   20.645834    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.359690    6.041437   20.626195    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.670071    0.114209    9.990873    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.849072    2.335299   10.138989    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.154830    3.006000   12.222113    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.852592    0.771557   12.092564    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.116758    1.496769   14.347587    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.450842    3.764998   14.292306    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504844    0.004444   16.379505    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.798662    2.251936   16.390989    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.125849    3.011690   18.425790    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.791836    0.758338   18.581593    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.102524    1.640517   20.712594    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.379434    3.747148   20.514915    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.146056    4.569771   10.203164    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.485772    5.301442   12.244987    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.773597    6.063183   14.298043    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122699    4.545099   16.358510    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.389792    5.322409   18.509034    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.637715    5.969025   20.621573    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.703999    3.112307   22.381940    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.769599    2.816705    8.044334    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.385862    4.825101   22.461107    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.712643    0.860575    8.128738    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.154319    6.126738    8.373304    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.683499   -0.277285   22.459322    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.806246    4.780448   24.318059    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.138001    1.116351    6.297959    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.314504    5.534553    8.123392    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.457471    0.278246   22.520917    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.724129    2.604494   22.637817    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.781075    3.222942    8.260925    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:49:09 -4525.798792  -1.50
iter:   2 19:49:59 -4537.524620  -1.93  -1.93
iter:   3 19:50:48 -4525.221910  -2.55  -1.62
iter:   4 19:51:39 -4523.730237  -3.08  -2.10
iter:   5 19:52:30 -4523.797863  -3.27  -2.25
iter:   6 19:53:46 -4523.359053  -4.11  -2.24
iter:   7 19:54:45 -4523.734415  -3.26  -2.38
iter:   8 19:55:36 -4523.476841  -4.71  -2.12
iter:   9 19:56:33 -4523.226971  -4.22  -2.21
iter:  10 19:57:36 -4523.066190  -3.38  -2.33
iter:  11 19:58:36 -4523.051391c -4.39  -2.46
iter:  12 19:59:29 -4523.016001c -4.67  -2.52
iter:  13 20:00:19 -4523.058668c -4.53  -2.56
iter:  14 20:01:09 -4523.107878c -3.87  -2.55
iter:  15 20:01:58 -4523.003934c -4.15  -2.55
iter:  16 20:02:48 -4523.025130c -4.44  -2.86
iter:  17 20:03:37 -4522.975940c -4.68  -2.71
iter:  18 20:04:27 -4522.978500c -4.78  -3.12
iter:  19 20:05:17 -4522.972650c -6.13  -2.95
iter:  20 20:06:12 -4522.965677c -5.52  -3.06
iter:  21 20:07:12 -4522.967776c -5.73  -3.20
iter:  22 20:08:11 -4522.965956c -5.81  -3.25
iter:  23 20:09:08 -4522.967560c -6.17  -3.70
iter:  24 20:10:09 -4522.966754c -5.95  -3.53
iter:  25 20:11:08 -4522.965139c -6.66  -3.77
iter:  26 20:12:01 -4522.965301c -7.47c -4.03c

Converged after 26 iterations.

Dipole moment: (-10.019403, -1.906801, -0.012790) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +538.633687
Potential:     -558.634935
External:        +0.000000
XC:            -4502.005916
Entropy (-ST):   -0.794842
Local:           -0.560715
--------------------------
Free energy:   -4523.362722
Extrapolated:  -4522.965301

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337      0.03781    1.37310
  0   338      0.13051    0.92864
  0   339      0.22553    0.50206
  0   340      0.26106    0.38047

  1   337     -0.10043    1.79439
  1   338     -0.06773    1.72577
  1   339      0.01412    1.47029
  1   340      0.09941    1.08384


Fermi level: 0.11621

No gap

Forces in eV/Ang:
  0 Cu    0.18806    0.07913    0.06333
  1 Cu   -0.09938   -0.14138   -0.00225
  2 Cu   -0.15901    0.05237    0.16932
  3 Cu    0.05279   -0.01865    0.04056
  4 Cu    0.07963   -0.05852    0.14488
  5 Cu    0.09032   -0.10344   -0.13916
  6 Cu   -0.01122    0.08499    0.04099
  7 Cu   -0.04235   -0.03473   -0.00302
  8 Cu   -0.02349   -0.00474    0.02471
  9 Cu    0.04692    0.04489    0.02795
 10 Cu   -0.11220   -0.06891   -0.18128
 11 Cu    0.00121    0.07196    0.00498
 12 Cu   -0.02468   -0.06299    0.15356
 13 Cu   -0.07976    0.02710   -0.09054
 14 Cu    0.00012    0.00764    0.08305
 15 Cu   -0.00390   -0.00091   -0.02060
 16 Cu   -0.07566   -0.03818    0.12069
 17 Cu   -0.00183   -0.01190    0.00819
 18 Cu    0.11662    0.02142    0.18375
 19 Cu   -0.05191    0.01003    0.06578
 20 Cu   -0.15661   -0.01972    0.00470
 21 Cu    0.03793    0.10893    0.17584
 22 Cu    0.08913    0.16593   -0.09509
 23 Cu    0.11596    0.06647   -0.30636
 24 Cu   -0.04004   -0.18556    0.00050
 25 Cu    0.09610    0.14123   -0.04757
 26 Cu    0.03944   -0.00290   -0.09592
 27 Cu    0.04416   -0.02335   -0.27675
 28 Cu    0.03008   -0.01918   -0.03316
 29 Cu    0.04977   -0.01829   -0.23249
 30 Cu   -0.02348    0.00143   -0.04640
 31 Cu    0.03426   -0.05363    0.09115
 32 Cu    0.08328    0.12523   -0.05808
 33 Cu   -0.07882   -0.08235    0.10300
 34 Cu   -0.16234   -0.06560    0.26462
 35 Cu   -0.00820   -0.10038    0.01804
 36 Cu   -0.36511   -0.27892   -0.08150
 37 Cu   -0.14914   -0.13802   -0.22284
 38 Cu   -0.01143    0.19036   -0.05728
 39 Cu   -0.01944   -0.09976    0.24636
 40 Cu    0.11438    0.06530   -0.30846
 41 Cu   -0.02107    0.04575    0.02143
 42 Cu    0.00938    0.04716    0.14404
 43 Cu    0.02522    0.00588    0.05187
 44 Cu   -0.06902    0.03882    0.14895
 45 Cu   -0.01114    0.03572    0.07178
 46 Cu   -0.17443   -0.19701    0.04280
 47 Cu    0.00920   -0.18813   -0.12967
 48 Cu   -0.02333    0.06107   -0.17783
 49 Cu   -0.13495    0.04135   -0.23943
 50 Cu   -0.04518   -0.03677   -0.06581
 51 Cu   -0.02609   -0.02143    0.09187
 52 Cu    0.01648   -0.06535   -0.14113
 53 Cu    0.16899    0.25522    0.23041
 54 Cl    0.18850    0.18544    0.11915
 55 Cl   -0.19745   -0.01169    0.03857
 56 Cl   -0.29820    0.12227    0.08594
 57 Cl    0.08752    0.05887   -0.13251
 58 Cl    0.47020    0.45800    0.11987
 59 Cl    0.27323   -0.18524   -0.13792
 60 Cl    0.01410    0.00091    0.41062
 61 Cl   -0.04878    0.05776   -0.28589
 62 Cl    0.05182   -0.00893    0.15353
 63 Cl    0.23265   -0.05811   -0.26599
 64 Cl   -0.09786   -0.14447   -0.12033
 65 Cl    0.07611   -0.07297    0.05714

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.829178   -0.010186   10.115229    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.221738    2.246977   10.120706    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.331160    0.013972    9.886125    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.592764    2.332494    9.945017    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.877178    3.011425   12.119944    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.576472    0.775142   12.158565    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512915    3.048862   12.160489    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.219354    0.745795   12.156864    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.524240    1.510702   14.257507    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.805367    3.767560   14.288046    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.913110    1.538366   14.268497    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201103    3.783673   14.244585    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.899096    0.057914   16.394064    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196542    2.270109   16.388772    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269231   -0.003794   16.484405    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.595224    2.272690   16.399525    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.868651    2.995603   18.539582    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.566852    0.801086   18.576658    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.442764    2.994264   18.445431    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.209258    0.790609   18.602197    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.522072    1.525668   20.862365    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.719955    3.875008   20.329689    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.816718    1.464225   20.807089    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.142291    3.768673   20.691171    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.480849    4.539041    9.902287    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.881911    4.476626   10.106316    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.233173    5.323343   12.129479    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.793439    5.306207   12.226755    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125886    6.060973   14.298449    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.498047    6.072197   14.345178    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.492186    4.540212   16.387761    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.879930    4.541449   16.402432    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.170697    5.232373   18.566917    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.790455    5.373564   18.421192    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131016    6.050222   20.641501    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.340523    6.040090   20.594918    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.646030    0.104634   10.037257    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.841589    2.338975   10.136533    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.159512    3.024610   12.220516    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.858489    0.772311   12.119299    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125582    1.499945   14.343799    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.451251    3.761290   14.292363    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505162    0.006918   16.387148    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.795483    2.253164   16.398093    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.115404    3.021592   18.428330    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.789343    0.760102   18.585786    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.092200    1.646811   20.694738    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.362075    3.737791   20.504966    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.147374    4.577637   10.196643    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.480728    5.300150   12.239628    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.776722    6.066497   14.296746    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122851    4.547344   16.361476    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.382351    5.322319   18.493814    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.642008    5.977082   20.623538    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.700614    3.139998   22.387627    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.757416    2.768069    8.055907    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.416996    4.809192   22.453166    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.703321    0.841322    8.128173    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.191743    6.189381    8.396823    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.696545   -0.320206   22.428699    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.793259    4.779526   24.517635    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.138670    1.129669    6.121043    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.300750    5.520824    8.167982    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.524442    0.282930   22.469349    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.738845    2.594581   22.610217    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.773486    3.227979    8.258982    ( 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 20:13:35 -4523.902066  -2.12
iter:   2 20:14:37 -4526.477798  -2.62  -2.24
iter:   3 20:15:31 -4523.845718  -3.06  -1.91
iter:   4 20:16:32 -4523.564783  -4.13  -2.34
iter:   5 20:17:21 -4523.290486  -3.59  -2.42
iter:   6 20:18:11 -4523.309155c -3.80  -2.62
iter:   7 20:19:04 -4523.249585c -5.00  -2.40
iter:   8 20:19:51 -4523.159867c -4.28  -2.50
iter:   9 20:20:35 -4523.255426c -4.20  -2.96
iter:  10 20:21:25 -4523.217491c -4.57  -2.67
iter:  11 20:22:26 -4523.152979c -4.86  -2.92
iter:  12 20:23:30 -4523.167653c -5.38  -3.26
iter:  13 20:24:25 -4523.145646c -4.97  -3.16
iter:  14 20:25:16 -4523.158491c -5.50  -3.18
iter:  15 20:26:07 -4523.155175c -6.47  -3.28
iter:  16 20:26:58 -4523.155962c -5.77  -3.45
iter:  17 20:27:49 -4523.155310c -5.71  -3.46
iter:  18 20:28:41 -4523.154231c -6.78  -3.85
iter:  19 20:29:40 -4523.154862c -6.88  -3.82
iter:  20 20:30:31 -4523.154405c -6.82  -4.08c
iter:  21 20:31:31 -4523.154578c -7.03  -4.09c
iter:  22 20:32:25 -4523.154360c -6.97  -4.13c
iter:  23 20:33:16 -4523.154296c -7.83c -4.57c

Converged after 23 iterations.

Dipole moment: (-7.658618, -1.083469, -0.019431) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +540.400500
Potential:     -560.262625
External:        +0.000000
XC:            -4502.364479
Entropy (-ST):   -0.816470
Local:           -0.519457
--------------------------
Free energy:   -4523.562531
Extrapolated:  -4523.154296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.03159    1.38690
  0   338      0.06869    0.90701
  0   339      0.16430    0.48367
  0   340      0.19206    0.38925

  1   337     -0.15525    1.77247
  1   338     -0.14514    1.75128
  1   339     -0.05666    1.48803
  1   340      0.03485    1.07577


Fermi level: 0.05004

No gap

Forces in eV/Ang:
  0 Cu    0.10423    0.08641   -0.03979
  1 Cu   -0.13704   -0.08637    0.03082
  2 Cu   -0.23185    0.05493    0.17433
  3 Cu    0.01944   -0.11290   -0.01441
  4 Cu    0.03671   -0.00110    0.13602
  5 Cu    0.01000   -0.01088   -0.06678
  6 Cu    0.01359    0.01358    0.01048
  7 Cu    0.03655   -0.00924    0.05565
  8 Cu   -0.03134    0.00347    0.05083
  9 Cu    0.04522    0.06136    0.02446
 10 Cu   -0.07494   -0.09277   -0.08841
 11 Cu   -0.00375    0.07278    0.06096
 12 Cu   -0.03726   -0.05307    0.10602
 13 Cu   -0.07031    0.01615   -0.05469
 14 Cu    0.00480    0.03199   -0.02041
 15 Cu   -0.03342   -0.01787   -0.03845
 16 Cu   -0.01166    0.01431    0.01396
 17 Cu   -0.02291   -0.00418    0.03617
 18 Cu    0.08300    0.04031    0.15943
 19 Cu   -0.02924   -0.03952    0.05751
 20 Cu   -0.18395    0.05666    0.01388
 21 Cu    0.05460    0.05625    0.14973
 22 Cu    0.06244    0.12223   -0.14701
 23 Cu    0.03368   -0.05385   -0.15756
 24 Cu   -0.01222   -0.18990   -0.02622
 25 Cu    0.07782    0.11111    0.07491
 26 Cu    0.03719   -0.01291   -0.06637
 27 Cu   -0.00391   -0.04453   -0.19733
 28 Cu    0.02390   -0.02511   -0.05802
 29 Cu    0.06170   -0.03182   -0.19969
 30 Cu   -0.01857    0.00001   -0.06395
 31 Cu    0.04656   -0.04804    0.06178
 32 Cu   -0.01234    0.08490   -0.13593
 33 Cu   -0.05164   -0.05163    0.09912
 34 Cu   -0.15037   -0.01942    0.21987
 35 Cu    0.12371   -0.01696    0.11939
 36 Cu   -0.06879   -0.18709    0.07142
 37 Cu   -0.13442   -0.18339   -0.16001
 38 Cu   -0.01671    0.06551   -0.09067
 39 Cu   -0.03654   -0.02356    0.14058
 40 Cu    0.07580    0.06040   -0.25482
 41 Cu   -0.01407    0.09414    0.03355
 42 Cu    0.01016    0.06462    0.10511
 43 Cu    0.04740   -0.00618    0.00148
 44 Cu   -0.06452   -0.00651    0.11689
 45 Cu   -0.03418    0.02020    0.06485
 46 Cu   -0.12588   -0.12044   -0.05687
 47 Cu    0.08408   -0.08030   -0.06941
 48 Cu   -0.04982    0.01267   -0.23923
 49 Cu   -0.08231    0.04154   -0.16282
 50 Cu   -0.06098   -0.05637   -0.02299
 51 Cu   -0.04360   -0.03431    0.06239
 52 Cu    0.06380   -0.04324   -0.02230
 53 Cu    0.01943    0.12123    0.09643
 54 Cl    0.17840    0.08551    0.19289
 55 Cl   -0.12393    0.06714   -0.02127
 56 Cl   -0.24329    0.20692    0.09564
 57 Cl    0.04334    0.07007   -0.04717
 58 Cl    0.21158    0.16891   -0.11899
 59 Cl    0.25102   -0.14476    0.00627
 60 Cl    0.01368    0.01180    0.21189
 61 Cl   -0.02886    0.01796   -0.15441
 62 Cl    0.16296    0.05435   -0.10960
 63 Cl    0.11744   -0.12761    0.06678
 64 Cl   -0.03478   -0.12063   -0.05738
 65 Cl    0.11427    0.06829    0.05057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.864366   -0.013516   10.090395    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.206974    2.225674   10.132957    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.316155    0.022311    9.918886    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.592364    2.336617    9.932481    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.886300    3.001176   12.134776    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583611    0.760293   12.111080    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517610    3.059877   12.164418    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210469    0.743071   12.169986    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.519412    1.513401   14.269337    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.816298    3.774951   14.292207    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892444    1.526216   14.241143    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198160    3.795969   14.239507    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894566    0.047547   16.413239    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.181021    2.276987   16.378775    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267613   -0.002260   16.490433    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.592204    2.274779   16.402623    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.856819    2.990227   18.561003    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.566623    0.799569   18.568012    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.455868    2.995621   18.476712    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.196267    0.786968   18.614507    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.489739    1.527751   20.862351    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.727586    3.880548   20.386848    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.816513    1.470611   20.782598    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.166269    3.789090   20.634635    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.474218    4.509976    9.903764    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.884771    4.475978   10.111975    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.233196    5.320625   12.108288    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808694    5.300306   12.179923    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131265    6.057261   14.299629    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.506540    6.070529   14.307304    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.488354    4.539761   16.380341    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.882699    4.534517   16.416731    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.173846    5.250697   18.548051    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.777365    5.352293   18.452578    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.118834    6.033638   20.672651    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.366619    6.046654   20.606760    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.591774    0.062376   10.097838    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810954    2.303818   10.101859    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.160587    3.052657   12.189628    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.857102    0.772879   12.157165    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.144351    1.510559   14.304676    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.448700    3.770661   14.293828    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507178    0.015787   16.411443    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.800363    2.254368   16.409448    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.098844    3.029535   18.459412    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.783108    0.762378   18.600957    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.068997    1.625145   20.670832    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.362718    3.724162   20.514664    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.142944    4.590421   10.126079    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.461313    5.301027   12.200036    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.770626    6.062444   14.289000    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118995    4.545040   16.382135    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.390937    5.315705   18.494184    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.649544    6.006021   20.653129    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.719388    3.134263   22.446007    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.708932    2.777057    8.055587    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.392029    4.821872   22.459903    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.730392    0.848776    8.122916    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.241211    6.242628    8.332859    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.719267   -0.327043   22.451986    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.791546    4.789897   24.613728    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.137624    1.141694    6.058939    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.325674    5.522942    8.169178    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.587232    0.272651   22.476232    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.733287    2.570678   22.567550    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.787966    3.240780    8.247360    ( 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 20:34:34 -4525.899565  -1.64
iter:   2 20:35:31 -4528.403155  -1.99  -1.92
iter:   3 20:36:32 -4524.805107  -2.63  -2.01
iter:   4 20:37:41 -4524.709157  -3.15  -2.19
iter:   5 20:38:36 -4524.177308  -4.08  -2.18
iter:   6 20:39:34 -4523.626957  -3.33  -2.33
iter:   7 20:40:38 -4523.682655  -3.37  -2.44
iter:   8 20:41:31 -4523.527116c -4.74  -2.26
iter:   9 20:42:21 -4523.390195c -4.05  -2.39
iter:  10 20:43:19 -4523.387452c -4.71  -2.74
iter:  11 20:44:16 -4523.374981c -4.98  -2.74
iter:  12 20:45:18 -4523.350769c -4.24  -2.71
iter:  13 20:46:23 -4523.356572c -5.13  -3.08
iter:  14 20:47:20 -4523.353833c -5.71  -3.15
iter:  15 20:48:10 -4523.368507c -5.07  -3.22
iter:  16 20:49:01 -4523.360335c -5.59  -3.00
iter:  17 20:49:59 -4523.353756c -5.85  -3.17
iter:  18 20:50:48 -4523.352858c -6.09  -3.33
iter:  19 20:51:43 -4523.353352c -6.03  -3.51
iter:  20 20:52:39 -4523.356786c -5.57  -3.52
iter:  21 20:53:32 -4523.355878c -6.85  -3.80
iter:  22 20:54:29 -4523.353529c -6.40  -3.90
iter:  23 20:55:25 -4523.353355c -6.57  -4.01c
iter:  24 20:56:33 -4523.353483c -7.73c -4.26c

Converged after 24 iterations.

Dipole moment: (-6.497102, 1.020662, -0.027415) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +534.921370
Potential:     -555.980454
External:        +0.000000
XC:            -4501.327589
Entropy (-ST):   -0.835641
Local:           -0.548990
--------------------------
Free energy:   -4523.771303
Extrapolated:  -4523.353483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.05837    1.39103
  0   338      0.04244    0.90919
  0   339      0.13899    0.48184
  0   340      0.16517    0.39265

  1   337     -0.18428    1.77890
  1   338     -0.16057    1.72779
  1   339     -0.08876    1.51165
  1   340      0.00604    1.09069


Fermi level: 0.02423

No gap

Forces in eV/Ang:
  0 Cu   -0.08668    0.03976   -0.19487
  1 Cu   -0.07731    0.01591   -0.05331
  2 Cu   -0.14319   -0.01705   -0.03079
  3 Cu   -0.01960   -0.13207    0.00329
  4 Cu   -0.04608    0.08783    0.05153
  5 Cu   -0.04494    0.09450    0.02699
  6 Cu    0.03451   -0.07442   -0.02208
  7 Cu    0.07229    0.02594    0.09201
  8 Cu   -0.01306    0.02802    0.07025
  9 Cu    0.01945    0.03421   -0.03399
 10 Cu    0.01419   -0.05440    0.11064
 11 Cu    0.00250    0.01334    0.09230
 12 Cu   -0.02956   -0.03688   -0.02051
 13 Cu    0.00926   -0.02071    0.05157
 14 Cu    0.00653    0.05908   -0.18776
 15 Cu   -0.06819   -0.03066   -0.05755
 16 Cu    0.05278    0.03975   -0.16361
 17 Cu   -0.05244   -0.00833    0.06041
 18 Cu   -0.00817    0.02545   -0.00804
 19 Cu    0.02784   -0.07508    0.01696
 20 Cu   -0.07988    0.12206    0.07526
 21 Cu    0.04529   -0.07512    0.17475
 22 Cu   -0.03079    0.02964   -0.13972
 23 Cu   -0.10515   -0.11386    0.11844
 24 Cu   -0.01590   -0.05443   -0.09340
 25 Cu    0.05621    0.08343   -0.02753
 26 Cu    0.01995   -0.01662    0.04330
 27 Cu   -0.06078   -0.04320   -0.06375
 28 Cu    0.00264   -0.02168   -0.02891
 29 Cu    0.02938   -0.02556   -0.06666
 30 Cu    0.01404    0.00023   -0.04215
 31 Cu    0.00378   -0.00020   -0.02734
 32 Cu   -0.03845    0.05775   -0.00300
 33 Cu    0.01210    0.01526    0.01759
 34 Cu   -0.00732    0.04344    0.08860
 35 Cu    0.02774   -0.01384    0.09338
 36 Cu    0.14866   -0.06166   -0.04967
 37 Cu   -0.03831   -0.12180   -0.07489
 38 Cu   -0.01715   -0.08261   -0.11755
 39 Cu   -0.05143    0.04550   -0.06463
 40 Cu   -0.03065    0.01880   -0.06836
 41 Cu   -0.00308    0.09414    0.00912
 42 Cu   -0.01959    0.02738    0.00043
 43 Cu    0.03350   -0.00683   -0.06222
 44 Cu    0.00030   -0.05357   -0.00453
 45 Cu   -0.06722   -0.00422   -0.00563
 46 Cu   -0.07449   -0.03367    0.05323
 47 Cu    0.11323    0.03254    0.05755
 48 Cu   -0.05022   -0.08263   -0.15780
 49 Cu    0.01145   -0.02010    0.05393
 50 Cu   -0.04020   -0.02884    0.03845
 51 Cu   -0.02865   -0.00560    0.01286
 52 Cu    0.01821    0.00433    0.13860
 53 Cu   -0.06250   -0.05450   -0.01892
 54 Cl    0.05901   -0.03192    0.09147
 55 Cl    0.06307    0.04712    0.07050
 56 Cl    0.00234    0.18129    0.05043
 57 Cl   -0.11354    0.02016    0.08094
 58 Cl    0.18089    0.07092   -0.04437
 59 Cl    0.18760   -0.13950    0.01161
 60 Cl    0.00644    0.00731    0.13303
 61 Cl   -0.02308    0.02038   -0.11469
 62 Cl    0.21049    0.12368    0.02726
 63 Cl    0.02855   -0.13132    0.11367
 64 Cl    0.07701    0.16654   -0.12034
 65 Cl   -0.05159    0.00616   -0.02049

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.868874   -0.011933   10.058525    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.197050    2.216851   10.138545    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.291838    0.022538    9.926684    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588832    2.323012    9.913079    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883520    3.002256   12.143844    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.579864    0.765587   12.095733    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.524636    3.058899   12.164363    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.212679    0.744182   12.193502    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516142    1.519527   14.283569    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823015    3.780498   14.290189    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.884979    1.517156   14.244590    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196814    3.802935   14.244368    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890179    0.040898   16.416984    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.174850    2.279752   16.380618    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267093    0.004735   16.472618    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583043    2.274990   16.400550    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.853609    2.993165   18.553181    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.560308    0.799778   18.562572    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.456909    2.997483   18.486189    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.192005    0.777400   18.620516    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.468525    1.539795   20.874928    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.728231    3.871438   20.433873    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.806853    1.472199   20.757709    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.161250    3.785242   20.619068    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.467227    4.495483    9.891142    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.889534    4.476371   10.114090    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.234854    5.319709   12.104928    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809540    5.294772   12.158471    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134096    6.053784   14.300759    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512763    6.068239   14.286823    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.488163    4.539217   16.370942    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.882487    4.532065   16.416385    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.168322    5.260983   18.535067    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.772394    5.345633   18.463704    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.119499    6.026331   20.690828    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.373513    6.051076   20.603042    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.585247    0.035687   10.146754    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.800465    2.284492   10.077955    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.162888    3.053288   12.164605    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.854483    0.783425   12.173361    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.149723    1.517848   14.288053    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.448007    3.783163   14.295041    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505385    0.023404   16.420031    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.804588    2.255085   16.409329    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.088646    3.031441   18.470787    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.771169    0.761461   18.604189    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.048848    1.619479   20.652473    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.369404    3.724740   20.528530    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.135197    4.588033   10.079443    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.457819    5.297961   12.197715    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.765255    6.059280   14.292514    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.113871    4.544535   16.389754    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.393502    5.314834   18.507536    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.645994    6.010910   20.664605    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.728107    3.138823   22.486773    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.699144    2.758378    8.067205    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.396926    4.841562   22.471579    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.721274    0.845270    8.126395    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.296657    6.289254    8.301636    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.760403   -0.368497   22.460751    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.787429    4.800827   24.756788    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.128891    1.157232    5.942197    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.355140    5.530849    8.183791    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.638860    0.253840   22.479756    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.752993    2.579597   22.522071    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.776289    3.259581    8.230495    ( 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 20:58:06 -4523.643085  -2.14
iter:   2 20:58:56 -4523.997727  -3.26  -2.52
iter:   3 20:59:45 -4523.602062  -3.89  -2.27
iter:   4 21:00:45 -4523.578862  -4.99  -2.58
iter:   5 21:01:35 -4523.474014c -3.54  -2.62
iter:   6 21:02:32 -4523.441929c -4.80  -2.53
iter:   7 21:03:21 -4523.455658c -4.47  -2.74
iter:   8 21:04:24 -4523.495941c -4.52  -3.02
iter:   9 21:05:30 -4523.454474c -4.97  -2.71
iter:  10 21:06:27 -4523.451478c -5.38  -3.09
iter:  11 21:07:24 -4523.452433c -4.88  -3.26
iter:  12 21:08:21 -4523.453299c -5.45  -3.27
iter:  13 21:09:19 -4523.449677c -6.02  -3.61
iter:  14 21:10:11 -4523.449168c -5.90  -3.45
iter:  15 21:11:04 -4523.448343c -5.77  -3.77
iter:  16 21:11:56 -4523.450556c -6.01  -3.83
iter:  17 21:12:55 -4523.449419c -6.17  -3.87
iter:  18 21:13:50 -4523.449184c -6.81  -4.34c
iter:  19 21:14:42 -4523.449190c -6.84  -4.16c
iter:  20 21:15:39 -4523.449100c -8.11c -4.55c

Converged after 20 iterations.

Dipole moment: (-6.672446, 2.122872, -0.035837) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +533.144616
Potential:     -554.641460
External:        +0.000000
XC:            -4500.987766
Entropy (-ST):   -0.850924
Local:           -0.539028
--------------------------
Free energy:   -4523.874563
Extrapolated:  -4523.449100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.09327    1.42306
  0   338      0.01541    0.90826
  0   339      0.11417    0.47314
  0   340      0.13904    0.38925

  1   337     -0.21715    1.78977
  1   338     -0.18522    1.72169
  1   339     -0.12328    1.53808
  1   340     -0.02646    1.11685


Fermi level: -0.00299

No gap

Forces in eV/Ang:
  0 Cu   -0.06887   -0.02874   -0.13288
  1 Cu   -0.06331   -0.00384    0.04346
  2 Cu   -0.00822   -0.00900    0.03242
  3 Cu   -0.01770   -0.00959    0.08004
  4 Cu   -0.02541    0.07866    0.01182
  5 Cu    0.01110    0.05435    0.00869
  6 Cu   -0.00499   -0.07222   -0.03386
  7 Cu    0.00122    0.02523   -0.00699
  8 Cu    0.00161    0.02820    0.04588
  9 Cu    0.01477    0.00877   -0.07206
 10 Cu    0.03137    0.00785    0.11979
 11 Cu    0.00843   -0.03261    0.05303
 12 Cu   -0.02338   -0.02115   -0.03092
 13 Cu    0.02179   -0.04251    0.07439
 14 Cu   -0.00102    0.02830   -0.14348
 15 Cu   -0.04584   -0.01817   -0.05097
 16 Cu    0.02783    0.02868   -0.15376
 17 Cu   -0.05832   -0.01070    0.02892
 18 Cu    0.00608    0.04667   -0.00266
 19 Cu    0.01847   -0.03779    0.00219
 20 Cu   -0.00471    0.06766    0.05682
 21 Cu    0.03756   -0.01450   -0.03923
 22 Cu   -0.06761   -0.04119   -0.09002
 23 Cu   -0.06583    0.06623   -0.01384
 24 Cu    0.00141   -0.00984   -0.09649
 25 Cu   -0.03395   -0.00944   -0.00460
 26 Cu    0.00356   -0.01057    0.05812
 27 Cu   -0.02730    0.00449   -0.09255
 28 Cu   -0.01578   -0.00949   -0.01114
 29 Cu    0.00156   -0.00889   -0.02820
 30 Cu    0.01785    0.01218    0.00367
 31 Cu   -0.02981    0.03814   -0.01801
 32 Cu   -0.01711    0.03926    0.04582
 33 Cu    0.01140   -0.02857    0.07653
 34 Cu    0.02721    0.07045   -0.02847
 35 Cu    0.01663   -0.03291    0.16070
 36 Cu    0.04876    0.00461   -0.16381
 37 Cu   -0.04653   -0.07362   -0.04414
 38 Cu   -0.02346   -0.05535   -0.10394
 39 Cu   -0.03683    0.01043   -0.09320
 40 Cu   -0.05400    0.00960   -0.02256
 41 Cu   -0.01562    0.01863   -0.00872
 42 Cu   -0.02916   -0.02656   -0.00504
 43 Cu    0.00643    0.01122   -0.04832
 44 Cu    0.02187   -0.03053    0.01161
 45 Cu   -0.04591   -0.00167   -0.03169
 46 Cu   -0.02882   -0.04315    0.15938
 47 Cu    0.05640   -0.00242    0.05995
 48 Cu    0.00278   -0.01362   -0.03586
 49 Cu   -0.00351   -0.05756    0.05782
 50 Cu   -0.01119    0.01899    0.01661
 51 Cu    0.00231    0.01247    0.02461
 52 Cu   -0.01259   -0.01322    0.10510
 53 Cu   -0.02876   -0.02348   -0.01440
 54 Cl    0.10266   -0.16193    0.17158
 55 Cl    0.09748    0.13089    0.03624
 56 Cl    0.11519    0.08066    0.04313
 57 Cl   -0.03875    0.01138    0.00220
 58 Cl    0.06001    0.01212    0.06796
 59 Cl    0.02168    0.04021    0.00380
 60 Cl   -0.00102    0.00828    0.06588
 61 Cl   -0.00647    0.00166   -0.06955
 62 Cl    0.20069    0.01242   -0.08117
 63 Cl    0.03155   -0.06552    0.04173
 64 Cl   -0.02713    0.03285    0.07099
 65 Cl   -0.05155   -0.01229   -0.07830

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.867443   -0.013651   10.017541    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.175516    2.205640   10.144762    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.277906    0.024027    9.946013    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585955    2.314465    9.921641    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882180    3.014142   12.157073    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.582853    0.772024   12.079083    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.527309    3.049839   12.160362    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213026    0.748265   12.204380    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513459    1.526903   14.299974    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.831203    3.787073   14.279252    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.880585    1.509385   14.256153    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197151    3.804639   14.255474    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.883110    0.030343   16.420672    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.172010    2.275411   16.389791    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266666    0.013644   16.442737    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.570544    2.271409   16.390742    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.854756    2.996321   18.530022    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.548566    0.797180   18.566748    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.463486    3.005689   18.498641    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.190606    0.766244   18.627833    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.448104    1.557165   20.888574    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.740637    3.867216   20.469684    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.794184    1.473917   20.722792    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.156247    3.797678   20.595935    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.463021    4.478038    9.869846    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.890262    4.480469   10.113232    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.236972    5.316080   12.107123    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808588    5.289507   12.118084    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134402    6.049441   14.298231    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518638    6.064825   14.260388    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.490101    4.540594   16.365400    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.879260    4.534265   16.418371    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.167101    5.280055   18.533301    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.768510    5.333120   18.488894    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.122724    6.028985   20.702703    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.381409    6.044957   20.629202    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.574748    0.012397   10.147276    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.777229    2.251573   10.050494    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.158584    3.054316   12.129359    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.845035    0.786210   12.176069    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.148929    1.525399   14.261097    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.444464    3.795898   14.294862    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.500418    0.025233   16.430756    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.809406    2.256998   16.403653    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.084027    3.027811   18.486264    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.757276    0.762565   18.605535    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.028775    1.601193   20.668061    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.383064    3.719984   20.545263    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.130213    4.585225   10.032962    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448727    5.288557   12.191284    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.758470    6.058513   14.293729    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.110684    4.545395   16.403534    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.394786    5.309904   18.528859    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.643167    6.018678   20.674258    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.749720    3.113114   22.542109    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.698208    2.783729    8.079748    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.412125    4.868065   22.487604    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.711499    0.847768    8.124153    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.348695    6.323554    8.282070    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.782069   -0.374634   22.478336    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.788722    4.807147   24.826276    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.122235    1.164699    5.889824    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.410698    5.541246    8.176118    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.678365    0.232488   22.493958    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.749888    2.583370   22.505856    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.771766    3.266001    8.213167    ( 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 21:17:04 -4525.123270  -2.07
iter:   2 21:17:58 -4535.052440  -1.97  -1.95
iter:   3 21:18:50 -4527.832998  -2.18  -1.70
iter:   4 21:19:42 -4524.842672  -2.95  -2.01
iter:   5 21:20:34 -4524.536246  -3.72  -2.27
iter:   6 21:21:32 -4524.127141  -3.66  -2.30
iter:   7 21:22:33 -4526.045928  -2.63  -2.44
iter:   8 21:23:28 -4523.955479  -3.21  -1.78
iter:   9 21:24:18 -4524.894820  -3.28  -2.44
iter:  10 21:25:15 -4524.768156  -4.03  -2.33
iter:  11 21:26:12 -4524.427046  -4.05  -2.36
iter:  12 21:27:21 -4524.247304  -4.16  -2.40
iter:  13 21:28:11 -4525.546162  -3.28  -2.43
iter:  14 21:29:00 -4523.866818  -3.45  -1.81
iter:  15 21:29:49 -4523.538313  -4.32  -2.53
iter:  16 21:30:38 -4523.651245c -4.79  -2.78
iter:  17 21:31:48 -4523.677883c -4.84  -2.71
iter:  18 21:32:49 -4523.579987c -5.24  -2.70
iter:  19 21:33:39 -4523.612466c -4.48  -2.87
iter:  20 21:34:42 -4523.595046c -5.12  -2.49
iter:  21 21:35:46 -4523.504808c -5.08  -2.52
iter:  22 21:36:44 -4523.517477c -5.58  -3.12
iter:  23 21:37:33 -4523.521814c -5.40  -3.45
iter:  24 21:38:32 -4523.524526c -5.45  -3.24
iter:  25 21:39:34 -4523.519591c -6.27  -3.30
iter:  26 21:40:40 -4523.515275c -6.25  -3.62
iter:  27 21:41:49 -4523.515582c -7.45c -3.43
iter:  28 21:42:50 -4523.518492c -6.34  -3.50
iter:  29 21:43:49 -4523.517180c -6.73  -3.97
iter:  30 21:44:43 -4523.516595c -7.71c -4.17c

Converged after 30 iterations.

Dipole moment: (-7.652775, 3.835326, -0.039473) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +530.339713
Potential:     -552.518174
External:        +0.000000
XC:            -4500.344473
Entropy (-ST):   -0.858703
Local:           -0.564310
--------------------------
Free energy:   -4523.945947
Extrapolated:  -4523.516595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10559    1.42881
  0   338     -0.00032    0.93217
  0   339      0.10423    0.46962
  0   340      0.13195    0.37739

  1   337     -0.22891    1.79135
  1   338     -0.19277    1.71352
  1   339     -0.13970    1.55736
  1   340     -0.04406    1.14963


Fermi level: -0.01390

No gap

Forces in eV/Ang:
  0 Cu   -0.06859   -0.07120   -0.04332
  1 Cu   -0.00638    0.02423    0.03554
  2 Cu    0.05949   -0.04264    0.01437
  3 Cu   -0.05307    0.04185    0.03543
  4 Cu   -0.01731    0.02515   -0.00972
  5 Cu    0.04248    0.01633    0.04100
  6 Cu   -0.02900   -0.02587   -0.02994
  7 Cu   -0.03791   -0.01290   -0.05983
  8 Cu    0.00732   -0.00032   -0.01792
  9 Cu   -0.00572   -0.00555   -0.08052
 10 Cu    0.03969    0.05779    0.07151
 11 Cu    0.00900   -0.05106    0.00825
 12 Cu   -0.01365   -0.00789   -0.00695
 13 Cu    0.02999   -0.03019    0.07476
 14 Cu   -0.01064   -0.01689   -0.03795
 15 Cu   -0.00740    0.00699   -0.01341
 16 Cu   -0.01188    0.01710   -0.07040
 17 Cu   -0.04940   -0.02553   -0.02009
 18 Cu   -0.01063    0.02509   -0.03768
 19 Cu   -0.00249    0.01527   -0.03984
 20 Cu    0.03898    0.04631    0.05653
 21 Cu    0.00610   -0.09191    0.11368
 22 Cu   -0.01211   -0.02318    0.05329
 23 Cu   -0.05499    0.02599    0.05248
 24 Cu   -0.00976    0.03992   -0.07281
 25 Cu   -0.04829   -0.01792   -0.07795
 26 Cu   -0.01000   -0.00855    0.04391
 27 Cu   -0.01951    0.04048   -0.03739
 28 Cu   -0.03022    0.01808   -0.00240
 29 Cu   -0.01676    0.00807    0.02610
 30 Cu    0.01081    0.01648    0.04400
 31 Cu   -0.02876    0.05045   -0.01513
 32 Cu   -0.00661    0.02012    0.02039
 33 Cu    0.00789    0.02113    0.01695
 34 Cu    0.02245    0.06818   -0.03080
 35 Cu   -0.01047   -0.01831    0.12391
 36 Cu    0.07955    0.09729   -0.00469
 37 Cu    0.00823    0.05427   -0.05075
 38 Cu   -0.02695   -0.05453   -0.03858
 39 Cu   -0.02585   -0.03410   -0.12369
 40 Cu   -0.04667   -0.00017    0.02632
 41 Cu   -0.01844   -0.06026   -0.01627
 42 Cu   -0.02296   -0.05669   -0.02477
 43 Cu   -0.02390    0.02973   -0.00366
 44 Cu    0.05075   -0.03369    0.00875
 45 Cu    0.00340    0.01285   -0.03434
 46 Cu    0.02523    0.06086    0.12634
 47 Cu   -0.01765   -0.01468    0.08666
 48 Cu    0.03168    0.00602    0.09238
 49 Cu    0.00092   -0.01754    0.04896
 50 Cu    0.00829    0.04242   -0.01691
 51 Cu    0.01064    0.01278    0.01022
 52 Cu   -0.02547   -0.02076    0.03819
 53 Cu   -0.00606    0.00602    0.00137
 54 Cl    0.07845   -0.10574   -0.05192
 55 Cl    0.10066    0.00860    0.07275
 56 Cl    0.11501   -0.02689   -0.03045
 57 Cl    0.09022    0.06318    0.00437
 58 Cl   -0.07487   -0.03302   -0.06953
 59 Cl    0.01809    0.08514   -0.02111
 60 Cl   -0.00811    0.00425    0.02200
 61 Cl   -0.00477    0.00304   -0.00900
 62 Cl    0.04773   -0.06496    0.02519
 63 Cl    0.01747   -0.08299    0.03648
 64 Cl   -0.04763    0.04057   -0.04958
 65 Cl   -0.05840   -0.05350   -0.11843

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.861450   -0.023428    9.994341    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.168118    2.206431   10.150260    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276698    0.018030    9.951390    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.578426    2.316289    9.926263    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878506    3.021235   12.159138    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587958    0.776336   12.076636    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.525773    3.042843   12.155430    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.208712    0.747998   12.200810    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513241    1.529272   14.303827    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.833641    3.788741   14.266232    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.883578    1.513115   14.268392    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198180    3.799312   14.260639    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.879023    0.025205   16.421196    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.174347    2.270510   16.401992    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265287    0.014565   16.427552    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.565431    2.270940   16.386138    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.854256    3.000489   18.514699    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.538670    0.792379   18.565644    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.464881    3.011995   18.499770    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.190105    0.762866   18.625056    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.445556    1.569059   20.898142    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.745942    3.853418   20.496307    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.789587    1.471492   20.716599    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.148132    3.804623   20.596207    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.460860    4.476074    9.856516    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.885148    4.481962   10.100384    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.236361    5.313841   12.112531    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805748    5.292926   12.100281    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131226    6.049763   14.296648    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518834    6.064192   14.253894    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.492039    4.542924   16.368744    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.875159    4.540721   16.417359    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.165484    5.289060   18.537084    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.768745    5.330730   18.500952    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.123491    6.039392   20.707442    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.386521    6.041962   20.656002    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.578198    0.013404   10.144391    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.771417    2.246114   10.032482    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.154148    3.046782   12.111717    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.838785    0.783866   12.160794    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.143299    1.528076   14.254483    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440929    3.793551   14.292685    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.496244    0.019299   16.431534    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.808654    2.261148   16.401643    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.089003    3.022409   18.493774    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.753045    0.763844   18.602279    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.024772    1.599889   20.689308    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.388433    3.714653   20.560647    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.131760    4.586069   10.024937    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.445985    5.283840   12.194502    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.756714    6.062765   14.291841    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.110829    4.546863   16.410059    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.393617    5.305772   18.543368    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.643264    6.023525   20.681935    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.769133    3.090745   22.556813    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.707598    2.795450    8.091077    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.419396    4.877847   22.489713    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.725629    0.859454    8.128234    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.356779    6.327637    8.261401    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.794914   -0.365349   22.485119    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.786980    4.810987   24.835258    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.122513    1.167906    5.888719    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.432892    5.541731    8.176492    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.689767    0.211795   22.505483    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.744130    2.593005   22.492740    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.761105    3.258304    8.191944    ( 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 21:46:09 -4524.006072  -2.52
iter:   2 21:47:09 -4525.597076  -2.49  -2.17
iter:   3 21:48:10 -4524.035863  -3.34  -2.20
iter:   4 21:49:08 -4523.897045  -4.32  -2.44
iter:   5 21:50:15 -4523.848856c -5.02  -2.50
iter:   6 21:51:22 -4523.563836c -3.85  -2.52
iter:   7 21:52:25 -4523.644053c -4.20  -2.78
iter:   8 21:53:27 -4523.605230c -5.56  -2.49
iter:   9 21:54:26 -4523.568812c -4.58  -2.60
iter:  10 21:55:27 -4523.551020c -4.75  -3.04
iter:  11 21:56:23 -4523.557673c -4.87  -3.12
iter:  12 21:57:19 -4523.553162c -5.72  -3.03
iter:  13 21:58:18 -4523.556614c -5.18  -3.31
iter:  14 21:59:20 -4523.559843c -5.93  -3.26
iter:  15 22:00:18 -4523.558060c -6.22  -3.43
iter:  16 22:01:15 -4523.556716c -6.84  -3.69
iter:  17 22:02:14 -4523.554772c -6.12  -3.64
iter:  18 22:03:13 -4523.554450c -6.83  -3.75
iter:  19 22:04:12 -4523.554368c -6.41  -3.75
iter:  20 22:05:05 -4523.553418c -6.81  -3.82
iter:  21 22:06:07 -4523.554416c -7.12  -4.19c
iter:  22 22:07:05 -4523.553921c -8.09c -4.44c

Converged after 22 iterations.

Dipole moment: (-7.305802, 5.517842, -0.036834) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +529.226268
Potential:     -551.601643
External:        +0.000000
XC:            -4500.187767
Entropy (-ST):   -0.857554
Local:           -0.562002
--------------------------
Free energy:   -4523.982698
Extrapolated:  -4523.553921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.09947    1.42175
  0   338      0.00049    0.95008
  0   339      0.11063    0.46247
  0   340      0.14050    0.36484

  1   337     -0.22465    1.79161
  1   338     -0.18855    1.71396
  1   339     -0.13638    1.56106
  1   340     -0.04047    1.15360


Fermi level: -0.00951

No gap

Forces in eV/Ang:
  0 Cu   -0.01013   -0.05242    0.00632
  1 Cu   -0.02029   -0.00588    0.02385
  2 Cu    0.07935   -0.00094    0.03351
  3 Cu   -0.05170    0.03828    0.01889
  4 Cu   -0.00377    0.00635   -0.00882
  5 Cu    0.02811   -0.01010    0.03913
  6 Cu   -0.02662    0.00818   -0.02305
  7 Cu   -0.03864   -0.02060   -0.03495
  8 Cu    0.00271   -0.01723   -0.04197
  9 Cu   -0.01666    0.00720   -0.04509
 10 Cu    0.02286    0.03534    0.01436
 11 Cu    0.00627   -0.02202    0.00816
 12 Cu   -0.01241    0.00027    0.00949
 13 Cu    0.01926   -0.00907    0.02736
 14 Cu   -0.01794   -0.01366    0.01341
 15 Cu    0.00235    0.00865    0.00384
 16 Cu   -0.02449   -0.00210    0.02348
 17 Cu   -0.02111   -0.02051    0.01457
 18 Cu    0.00581    0.02902    0.02026
 19 Cu   -0.01348    0.04036   -0.01696
 20 Cu    0.02100   -0.00127    0.01319
 21 Cu   -0.01101    0.02608   -0.04697
 22 Cu   -0.00918   -0.00843   -0.00280
 23 Cu   -0.00729    0.04606   -0.04182
 24 Cu   -0.00352    0.03784   -0.05218
 25 Cu   -0.05440   -0.03778    0.00984
 26 Cu   -0.01964   -0.01796    0.00458
 27 Cu   -0.01966    0.01226   -0.01199
 28 Cu   -0.02694    0.01506   -0.00489
 29 Cu   -0.00969    0.01274    0.02852
 30 Cu    0.00021    0.00835    0.02054
 31 Cu   -0.00727    0.02377   -0.01736
 32 Cu    0.00769    0.01154    0.02760
 33 Cu   -0.00492   -0.00508    0.06074
 34 Cu    0.03654    0.01715   -0.06017
 35 Cu   -0.05204   -0.04456    0.02218
 36 Cu   -0.03286    0.04440   -0.07592
 37 Cu    0.01703    0.07698   -0.05927
 38 Cu   -0.03472   -0.01968    0.00059
 39 Cu    0.00752   -0.02907   -0.04395
 40 Cu   -0.02635   -0.01023    0.00101
 41 Cu   -0.01723   -0.04055   -0.00585
 42 Cu   -0.00789   -0.03422   -0.01863
 43 Cu   -0.02061    0.02201    0.00839
 44 Cu    0.01490   -0.01380    0.03710
 45 Cu    0.01434    0.02346    0.00717
 46 Cu    0.03613    0.02688    0.06643
 47 Cu   -0.04358   -0.01374    0.01317
 48 Cu    0.01490   -0.02897   -0.01613
 49 Cu   -0.00680    0.00266   -0.00069
 50 Cu   -0.00045    0.01672   -0.03627
 51 Cu   -0.00368   -0.00449   -0.00524
 52 Cu   -0.02066   -0.01011    0.01264
 53 Cu   -0.01287    0.02812   -0.04622
 54 Cl    0.05290   -0.09140    0.07544
 55 Cl    0.05390   -0.03995    0.04776
 56 Cl    0.04716   -0.04287    0.02159
 57 Cl    0.04611    0.07871   -0.06745
 58 Cl    0.00471   -0.06951    0.01471
 59 Cl    0.04398    0.04281    0.08114
 60 Cl   -0.00655    0.00177    0.03017
 61 Cl    0.00726   -0.01045   -0.04954
 62 Cl    0.00920   -0.00111   -0.07713
 63 Cl    0.06119   -0.05872    0.06606
 64 Cl    0.00287    0.02602    0.06157
 65 Cl    0.02093    0.05019   -0.02970

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.854853   -0.038555    9.965663    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.155944    2.203780   10.159398    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.281982    0.013285    9.963430    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.563343    2.319178    9.929519    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.874206    3.029113   12.161950    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.595946    0.780195   12.078250    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521667    3.037374   12.147188    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.199744    0.745226   12.197480    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512764    1.530213   14.304047    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.834662    3.792587   14.247000    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888459    1.519915   14.283313    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199891    3.792537   14.267994    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.872471    0.019303   16.423728    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.178238    2.265048   16.417619    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.261264    0.015008   16.411453    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.559014    2.271741   16.381738    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.849525    3.004578   18.501907    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.525087    0.785226   18.565780    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.467507    3.022753   18.506106    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.186901    0.764177   18.621211    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.442237    1.581925   20.911772    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.749275    3.844092   20.521803    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.781848    1.468067   20.705174    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.137934    3.816781   20.586483    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.456990    4.477319    9.832969    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873426    4.477734   10.091144    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.233357    5.308788   12.117920    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800047    5.296215   12.078093    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124776    6.051519   14.294418    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518912    6.064964   14.248263    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.493885    4.546231   16.372713    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.870260    4.549740   16.413403    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.163840    5.300994   18.541421    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.767201    5.325946   18.523614    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129233    6.049720   20.707058    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.385600    6.033751   20.683939    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.574735    0.014530   10.138028    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.766623    2.248640   10.002844    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.145243    3.037052   12.090906    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.833652    0.779710   12.143959    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135046    1.530510   14.245432    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434952    3.788101   14.290183    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.490783    0.010374   16.431006    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.805790    2.268342   16.400555    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.093451    3.016018   18.508491    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.748711    0.768373   18.600680    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.022138    1.600897   20.715521    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.388006    3.708760   20.579161    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.133568    4.581817   10.005036    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441739    5.278954   12.197587    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753843    6.068429   14.285616    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.109265    4.547400   16.416298    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.389898    5.300161   18.560876    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.640523    6.032492   20.682725    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.794350    3.056864   22.590573    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.723555    2.797363    8.111641    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.439448    4.884027   22.499540    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.738477    0.879822    8.121235    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.380553    6.332797    8.243973    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.818923   -0.360478   22.501790    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.783804    4.817432   24.879522    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.121502    1.171565    5.853894    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.462057    5.544176    8.166812    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.721305    0.181797   22.526657    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.743308    2.607219   22.482269    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.751994    3.262224    8.164688    ( 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 22:08:35 -4524.260621  -2.34
iter:   2 22:09:15 -4528.213988  -2.35  -2.14
iter:   3 22:09:59 -4525.590390  -2.62  -1.94
iter:   4 22:10:41 -4524.214551  -3.38  -2.16
iter:   5 22:11:25 -4524.020212  -4.14  -2.44
iter:   6 22:12:12 -4523.868250  -4.13  -2.50
iter:   7 22:13:01 -4526.458047  -2.81  -2.56
iter:   8 22:13:50 -4523.814634  -3.27  -1.84
iter:   9 22:14:47 -4523.733925  -4.55  -2.43
iter:  10 22:15:43 -4523.655372c -4.30  -2.49
iter:  11 22:16:34 -4523.591083c -5.10  -2.55
iter:  12 22:17:23 -4523.607244c -4.80  -3.02
iter:  13 22:18:19 -4523.591775c -4.62  -2.85
iter:  14 22:19:15 -4523.590793c -5.67  -3.08
iter:  15 22:20:12 -4523.585314c -5.80  -3.25
iter:  16 22:21:02 -4523.576229c -6.15  -3.33
iter:  17 22:21:52 -4523.580129c -6.19  -3.45
iter:  18 22:22:45 -4523.577765c -5.65  -3.31
iter:  19 22:23:48 -4523.577184c -6.94  -3.73
iter:  20 22:24:44 -4523.577829c -6.13  -3.83
iter:  21 22:25:44 -4523.579622c -5.97  -3.57
iter:  22 22:26:41 -4523.577054c -6.56  -3.59
iter:  23 22:27:45 -4523.577560c -7.29  -4.07c
iter:  24 22:28:34 -4523.577051c -6.73  -4.26c
iter:  25 22:29:34 -4523.577196c -7.60c -4.50c

Converged after 25 iterations.

Dipole moment: (-7.098278, 7.974241, -0.034989) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +526.552353
Potential:     -549.493816
External:        +0.000000
XC:            -4499.617973
Entropy (-ST):   -0.862583
Local:           -0.586469
--------------------------
Free energy:   -4524.008487
Extrapolated:  -4523.577196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10380    1.41391
  0   338     -0.01056    0.97413
  0   339      0.10717    0.45272
  0   340      0.13861    0.35208

  1   337     -0.23019    1.79032
  1   338     -0.19525    1.71512
  1   339     -0.14540    1.57056
  1   340     -0.05055    1.17235


Fermi level: -0.01573

No gap

Forces in eV/Ang:
  0 Cu    0.02689   -0.00205    0.03346
  1 Cu   -0.03429   -0.02165    0.02412
  2 Cu    0.04227    0.00668   -0.00963
  3 Cu   -0.01221   -0.01156   -0.00757
  4 Cu   -0.00831   -0.02542    0.00529
  5 Cu    0.00283   -0.03151    0.02005
  6 Cu   -0.01392    0.02316   -0.02734
  7 Cu   -0.01379   -0.02331   -0.00868
  8 Cu    0.00034   -0.02492   -0.05252
  9 Cu   -0.02836    0.00788    0.00728
 10 Cu   -0.00650    0.00270   -0.04254
 11 Cu   -0.00108    0.01675   -0.00282
 12 Cu   -0.00446    0.00986    0.03513
 13 Cu    0.00467    0.01469   -0.02578
 14 Cu   -0.02303    0.00218    0.06594
 15 Cu    0.00963    0.00266    0.03111
 16 Cu   -0.03048   -0.00999    0.08923
 17 Cu    0.01821   -0.00817    0.03243
 18 Cu    0.00384    0.00753    0.03781
 19 Cu   -0.00797    0.04300   -0.00342
 20 Cu    0.00530   -0.02267   -0.00060
 21 Cu   -0.02016    0.05515    0.03158
 22 Cu    0.03033    0.01269    0.02930
 23 Cu    0.01619    0.00206   -0.03859
 24 Cu   -0.02440    0.03672   -0.02527
 25 Cu   -0.00228    0.02386   -0.00932
 26 Cu   -0.01854   -0.01514   -0.03431
 27 Cu   -0.00860   -0.02386    0.00321
 28 Cu   -0.01297    0.00161   -0.00420
 29 Cu   -0.01086    0.01713    0.03055
 30 Cu   -0.01034    0.00148    0.00656
 31 Cu    0.01312   -0.01965   -0.00064
 32 Cu   -0.00110   -0.00757   -0.00891
 33 Cu   -0.00666    0.01091    0.02412
 34 Cu   -0.00616   -0.01649   -0.00779
 35 Cu   -0.03031   -0.01074    0.02729
 36 Cu   -0.03922    0.02493   -0.05623
 37 Cu   -0.01800    0.04296   -0.02565
 38 Cu   -0.02930    0.02645    0.03506
 39 Cu    0.01919   -0.00612   -0.00110
 40 Cu    0.00369   -0.01571   -0.00594
 41 Cu   -0.01302   -0.00455   -0.00292
 42 Cu    0.00637    0.00566   -0.00790
 43 Cu   -0.01297    0.00063    0.01617
 44 Cu   -0.01921    0.00757    0.01962
 45 Cu    0.00563    0.02695    0.03268
 46 Cu    0.01330   -0.03599    0.06589
 47 Cu   -0.04513    0.01579   -0.00542
 48 Cu   -0.00627   -0.00901   -0.01359
 49 Cu   -0.03384    0.01876   -0.06012
 50 Cu   -0.00942   -0.02340   -0.04176
 51 Cu   -0.02026   -0.01817   -0.00377
 52 Cu   -0.00705    0.01156   -0.05137
 53 Cu    0.01418    0.06803    0.01192
 54 Cl    0.03243   -0.01834   -0.06630
 55 Cl    0.01816   -0.07590    0.00606
 56 Cl   -0.02687   -0.04641   -0.01684
 57 Cl    0.06632    0.07718   -0.04277
 58 Cl   -0.04050   -0.08472   -0.00744
 59 Cl    0.07917    0.01216    0.00902
 60 Cl   -0.00817   -0.00075    0.01918
 61 Cl    0.00380   -0.01123   -0.03389
 62 Cl   -0.01119   -0.00657    0.02288
 63 Cl    0.05316   -0.06497   -0.04378
 64 Cl    0.03419   -0.00407    0.02501
 65 Cl    0.07444    0.08536   -0.04134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.852933   -0.045177    9.958932    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.147070    2.201101   10.166845    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.289896    0.012190    9.965870    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.555422    2.319501    9.930656    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.871068    3.030388   12.163713    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.599594    0.778988   12.081951    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518235    3.037059   12.140544    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.194983    0.741520   12.194662    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512783    1.527784   14.298015    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.831625    3.794955   14.239507    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890506    1.523423   14.285656    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200520    3.791213   14.270966    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.869173    0.018465   16.427981    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.180814    2.264008   16.421729    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.257033    0.015570   16.411773    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.557354    2.272096   16.382912    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.844565    3.005248   18.505258    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.521141    0.781552   18.570468    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.468257    3.027993   18.511286    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.185072    0.769517   18.619252    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.442003    1.585932   20.918679    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.747972    3.846150   20.533397    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.781752    1.467663   20.705019    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.134438    3.821198   20.580828    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.452398    4.482195    9.819573    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868289    4.478674   10.086714    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.230142    5.305096   12.116977    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.796278    5.295181   12.070095    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.120430    6.052564   14.293129    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517427    6.067340   14.250427    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.493541    4.547937   16.375359    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.869517    4.551650   16.411601    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.162505    5.304741   18.542524    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.766047    5.326532   18.534291    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.130839    6.053619   20.704930    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.381026    6.028854   20.700456    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.573371    0.021046   10.127772    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.762333    2.254386    9.989056    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.138144    3.035301   12.086407    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.833398    0.777281   12.134569    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131234    1.529436   14.242055    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431065    3.785264   14.288884    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.489091    0.007051   16.429351    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.803021    2.271256   16.401224    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.093852    3.013428   18.515163    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.747407    0.773353   18.603554    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.023000    1.598663   20.735608    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.383135    3.707800   20.585195    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.133934    4.578748    9.998982    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436554    5.278866   12.193146    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751782    6.068380   14.278695    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.106406    4.545717   16.418129    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.387233    5.299405   18.562749    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.639534    6.042324   20.683079    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.810870    3.042911   22.593631    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.733342    2.787308    8.120912    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.443157    4.881354   22.497766    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.754462    0.896885    8.117953    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.379996    6.327065    8.238740    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.839301   -0.359483   22.505191    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.780524    4.818951   24.903297    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.122909    1.170491    5.831235    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.471179    5.543828    8.168383    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.739687    0.160999   22.527923    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.748467    2.613810   22.481376    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.756355    3.270857    8.149621    ( 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 22:31:07 -4523.902255  -2.82
iter:   2 22:32:03 -4525.416019  -2.67  -2.31
iter:   3 22:32:52 -4524.110500  -3.11  -2.24
iter:   4 22:33:41 -4523.960518  -3.89  -2.45
iter:   5 22:34:28 -4523.879397c -4.93  -2.51
iter:   6 22:35:17 -4523.762024c -4.72  -2.68
iter:   7 22:36:06 -4523.788323c -3.97  -2.72
iter:   8 22:36:55 -4523.610156c -5.08  -2.39
iter:   9 22:37:44 -4523.606093c -5.51  -3.08
iter:  10 22:38:34 -4523.602714c -5.35  -3.27
iter:  11 22:39:30 -4523.595489c -6.45  -3.16
iter:  12 22:40:28 -4523.585958c -5.43  -3.47
iter:  13 22:41:41 -4523.590747c -6.37  -3.45
iter:  14 22:43:04 -4523.599764c -5.55  -3.37
iter:  15 22:44:19 -4523.595289c -6.61  -3.51
iter:  16 22:45:18 -4523.593684c -6.53  -3.66
iter:  17 22:46:15 -4523.593626c -7.22  -3.81
iter:  18 22:47:05 -4523.593575c -7.31  -3.86
iter:  19 22:48:06 -4523.593878c -6.91  -3.86
iter:  20 22:49:04 -4523.593261c -7.98c -4.36c

Converged after 20 iterations.

Dipole moment: (-7.509744, 9.035292, -0.031064) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +526.482039
Potential:     -549.485452
External:        +0.000000
XC:            -4499.573972
Entropy (-ST):   -0.864807
Local:           -0.583472
--------------------------
Free energy:   -4524.025664
Extrapolated:  -4523.593261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10376    1.40740
  0   338     -0.01414    0.98440
  0   339      0.10753    0.44612
  0   340      0.13819    0.34886

  1   337     -0.23078    1.78855
  1   338     -0.19871    1.71981
  1   339     -0.14715    1.57129
  1   340     -0.05523    1.18757


Fermi level: -0.01726

No gap

Forces in eV/Ang:
  0 Cu    0.03750    0.02196    0.04407
  1 Cu   -0.02838   -0.00123   -0.00804
  2 Cu    0.00268    0.03211   -0.01351
  3 Cu    0.00366   -0.01419    0.00323
  4 Cu   -0.01768   -0.01919    0.00623
  5 Cu   -0.01992   -0.03092    0.00100
  6 Cu   -0.00885    0.01870   -0.01075
  7 Cu    0.01051   -0.02182    0.00563
  8 Cu    0.00054   -0.01257   -0.03439
  9 Cu   -0.02851   -0.00086    0.03566
 10 Cu   -0.01941   -0.01418   -0.03897
 11 Cu   -0.00212    0.02548   -0.01655
 12 Cu    0.00419    0.01334    0.03244
 13 Cu   -0.00751    0.02272   -0.03712
 14 Cu   -0.01880    0.01081    0.06468
 15 Cu    0.00926   -0.00235    0.03477
 16 Cu   -0.02011   -0.01066    0.07005
 17 Cu    0.02480    0.00568    0.04618
 18 Cu    0.00228   -0.00083    0.02843
 19 Cu    0.00162    0.02517    0.00755
 20 Cu   -0.01312   -0.02708   -0.02103
 21 Cu   -0.01834    0.06156   -0.01778
 22 Cu    0.03582    0.02258    0.03768
 23 Cu    0.00514   -0.02175   -0.01448
 24 Cu   -0.02905    0.01352   -0.00740
 25 Cu    0.00364    0.01752    0.02304
 26 Cu   -0.01027   -0.00509   -0.03519
 27 Cu   -0.01327   -0.02897    0.02084
 28 Cu   -0.00459   -0.01162    0.00018
 29 Cu   -0.01151    0.00657    0.02020
 30 Cu   -0.00926   -0.00045    0.00459
 31 Cu    0.00972   -0.03748    0.00853
 32 Cu   -0.00612   -0.01223   -0.01290
 33 Cu   -0.00817    0.01351    0.00164
 34 Cu    0.00200   -0.01931   -0.03071
 35 Cu    0.00360    0.01282    0.00383
 36 Cu   -0.02606    0.00103   -0.03195
 37 Cu   -0.01391    0.02817   -0.02998
 38 Cu   -0.01170    0.02623    0.03680
 39 Cu    0.01303    0.00598    0.00595
 40 Cu    0.01240   -0.00676    0.00681
 41 Cu   -0.01270    0.01635    0.00209
 42 Cu    0.00712    0.02265   -0.00515
 43 Cu   -0.00771   -0.00943    0.01038
 44 Cu   -0.03692    0.01336    0.01812
 45 Cu   -0.00079    0.02025    0.03771
 46 Cu    0.01372   -0.00244   -0.00166
 47 Cu   -0.02574    0.01076   -0.04692
 48 Cu   -0.01701    0.00495   -0.00699
 49 Cu   -0.03061    0.02044   -0.06688
 50 Cu   -0.01235   -0.03492   -0.02388
 51 Cu   -0.02074   -0.01396   -0.00420
 52 Cu    0.00502    0.02569   -0.05574
 53 Cu   -0.01451    0.02783   -0.01791
 54 Cl    0.01804   -0.04228   -0.00818
 55 Cl    0.00668   -0.06126    0.00469
 56 Cl   -0.01080   -0.01862    0.02494
 57 Cl    0.02968    0.04270   -0.04358
 58 Cl   -0.01065   -0.07735   -0.02535
 59 Cl    0.04189    0.01804    0.03778
 60 Cl   -0.00465    0.00099    0.00356
 61 Cl    0.00578   -0.01764   -0.02451
 62 Cl    0.00620    0.02319   -0.01556
 63 Cl    0.05721   -0.07250    0.05417
 64 Cl    0.05695   -0.00701    0.01383
 65 Cl    0.07059    0.05191   -0.02843

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.851008   -0.051817    9.952184    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.138172    2.198416   10.174311    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.297830    0.011093    9.968316    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.547480    2.319825    9.931797    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.867922    3.031667   12.165481    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.603251    0.777777   12.085662    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514793    3.036743   12.133882    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.190209    0.737804   12.191837    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512803    1.525349   14.291966    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828580    3.797329   14.231994    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892558    1.526940   14.288004    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201151    3.789886   14.273946    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.865866    0.017624   16.432246    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.183396    2.262966   16.425849    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.252791    0.016133   16.412095    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.555691    2.272452   16.384089    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.839592    3.005920   18.508619    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.517184    0.777868   18.575168    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.469009    3.033246   18.516480    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.183238    0.774872   18.617288    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.441769    1.589951   20.925604    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.746667    3.848213   20.545023    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.781656    1.467259   20.704864    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.130933    3.825627   20.575157    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.447794    4.487084    9.806140    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.863138    4.479616   10.082272    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226918    5.301395   12.116031    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.792499    5.294145   12.062075    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.116073    6.053611   14.291837    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515938    6.069722   14.252597    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.493196    4.549649   16.378011    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.868772    4.553565   16.409795    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.161168    5.308497   18.543630    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.764890    5.327119   18.544996    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.132448    6.057528   20.702797    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.376439    6.023943   20.717017    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.572004    0.027579   10.117489    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.758032    2.260148    9.975231    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131026    3.033545   12.081896    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.833144    0.774845   12.125154    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127411    1.528359   14.238669    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.427167    3.782420   14.287582    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.487395    0.003720   16.427690    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.800245    2.274177   16.401895    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.094253    3.010830   18.521853    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.746098    0.778348   18.606437    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.023864    1.596422   20.755750    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.378250    3.706837   20.591245    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.134300    4.575671    9.992912    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.431355    5.278778   12.188693    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749714    6.068330   14.271755    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.103539    4.544029   16.419966    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.384560    5.298648   18.564627    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.638542    6.052182   20.683434    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.827434    3.028920   22.596697    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.743156    2.777227    8.130207    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.446876    4.878674   22.495987    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.770490    0.913994    8.114661    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.379438    6.321316    8.233493    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.859733   -0.358486   22.508601    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.777235    4.820473   24.927136    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.124320    1.169414    5.808516    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.480325    5.543478    8.169958    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.758117    0.140144   22.529192    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.753640    2.620419   22.480481    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.760728    3.279514    8.134512    ( 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 22:50:32 -4523.801585  -2.82
iter:   2 22:51:31 -4524.574504  -2.89  -2.38
iter:   3 22:52:35 -4523.821864  -3.89  -2.33
iter:   4 22:53:33 -4523.765144  -4.90  -2.62
iter:   5 22:54:26 -4523.683426c -4.03  -2.68
iter:   6 22:55:23 -4523.690832c -4.63  -2.54
iter:   7 22:56:19 -4523.614178c -5.46  -2.48
iter:   8 22:57:16 -4523.603763c -5.03  -2.78
iter:   9 22:58:12 -4523.609920c -5.79  -3.14
iter:  10 22:59:05 -4523.589625c -5.28  -3.29
iter:  11 22:59:54 -4523.597389c -5.27  -3.19
iter:  12 23:00:51 -4523.599597c -6.27  -3.63
iter:  13 23:01:52 -4523.601106c -6.19  -3.47
iter:  14 23:02:52 -4523.601302c -6.78  -3.60
iter:  15 23:03:47 -4523.600592c -6.29  -3.59
iter:  16 23:04:47 -4523.600281c -6.93  -4.17c
iter:  17 23:05:47 -4523.600321c -7.58c -4.10c

Converged after 17 iterations.

Dipole moment: (-8.093899, 10.252918, -0.027864) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +526.770894
Potential:     -549.799281
External:        +0.000000
XC:            -4499.560555
Entropy (-ST):   -0.866029
Local:           -0.578364
--------------------------
Free energy:   -4524.033336
Extrapolated:  -4523.600321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10288    1.39958
  0   338     -0.01672    0.99234
  0   339      0.10867    0.43878
  0   340      0.13875    0.34443

  1   337     -0.23150    1.78803
  1   338     -0.20193    1.72513
  1   339     -0.14840    1.57217
  1   340     -0.05930    1.20241


Fermi level: -0.01825

No gap

Forces in eV/Ang:
  0 Cu    0.04936    0.05099    0.05354
  1 Cu   -0.02305    0.01875   -0.03967
  2 Cu   -0.04249    0.05806   -0.01370
  3 Cu    0.01931   -0.01753    0.01405
  4 Cu   -0.02552   -0.01013    0.00754
  5 Cu   -0.04539   -0.02757   -0.01667
  6 Cu   -0.00248    0.01314    0.00761
  7 Cu    0.03817   -0.01853    0.02199
  8 Cu    0.00157   -0.00025   -0.01371
  9 Cu   -0.02620   -0.01091    0.06427
 10 Cu   -0.03337   -0.03067   -0.03268
 11 Cu   -0.00387    0.03381   -0.02844
 12 Cu    0.01374    0.01708    0.02861
 13 Cu   -0.02056    0.02965   -0.04926
 14 Cu   -0.01448    0.02015    0.06158
 15 Cu    0.00794   -0.00753    0.03796
 16 Cu   -0.00974   -0.01091    0.04694
 17 Cu    0.03113    0.02237    0.05217
 18 Cu    0.00023   -0.01012    0.01530
 19 Cu    0.01223    0.00569    0.01692
 20 Cu   -0.03462   -0.03117   -0.04481
 21 Cu   -0.01743    0.06905   -0.06953
 22 Cu    0.04468    0.03373    0.03835
 23 Cu   -0.00881   -0.04927    0.00656
 24 Cu   -0.03229   -0.01220    0.01623
 25 Cu    0.00837    0.01031    0.05847
 26 Cu   -0.00336    0.00513   -0.03276
 27 Cu   -0.01728   -0.03619    0.04045
 28 Cu    0.00599   -0.02505    0.00583
 29 Cu   -0.01340   -0.00397    0.01023
 30 Cu   -0.00807   -0.00253    0.00077
 31 Cu    0.00460   -0.05419    0.01661
 32 Cu   -0.01260   -0.01711   -0.02080
 33 Cu   -0.00855    0.01422   -0.02389
 34 Cu    0.01221   -0.02249   -0.05607
 35 Cu    0.04445    0.03438   -0.02402
 36 Cu   -0.01241   -0.02330   -0.00305
 37 Cu   -0.00661    0.01284   -0.02891
 38 Cu    0.00601    0.02459    0.03948
 39 Cu    0.00629    0.01759    0.01849
 40 Cu    0.02148    0.00300    0.01957
 41 Cu   -0.01215    0.03676    0.00772
 42 Cu    0.00780    0.03942   -0.00243
 43 Cu   -0.00123   -0.02072    0.00461
 44 Cu   -0.05224    0.02035    0.00960
 45 Cu   -0.00848    0.01117    0.03477
 46 Cu    0.01397    0.02965   -0.07446
 47 Cu   -0.00153    0.00789   -0.09709
 48 Cu   -0.02736    0.01772    0.00149
 49 Cu   -0.02378    0.02121   -0.06676
 50 Cu   -0.01484   -0.04436   -0.00482
 51 Cu   -0.01890   -0.00905   -0.00429
 52 Cu    0.01748    0.03809   -0.06096
 53 Cu   -0.04476   -0.01569   -0.04744
 54 Cl   -0.00788   -0.05627    0.06629
 55 Cl   -0.00620   -0.05319   -0.01251
 56 Cl    0.01201    0.01192    0.07322
 57 Cl   -0.01711    0.02370   -0.04843
 58 Cl    0.02033   -0.06690   -0.05683
 59 Cl    0.01577    0.02791    0.07599
 60 Cl   -0.00207    0.00306   -0.01391
 61 Cl    0.00886   -0.02313   -0.01661
 62 Cl    0.02316    0.05203   -0.05137
 63 Cl    0.04679   -0.08662    0.15252
 64 Cl    0.07442   -0.00998    0.00909
 65 Cl    0.07273    0.01262   -0.02897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.856355   -0.049985    9.955584    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.133828    2.199560   10.173107    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.300090    0.015679    9.965135    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.545805    2.318625    9.932308    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.863891    3.029214   12.165324    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.600308    0.773037   12.087576    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512388    3.039227   12.131228    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.191009    0.733603   12.191156    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513348    1.523092   14.285226    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823237    3.796531   14.235786    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890581    1.526757   14.284243    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201015    3.792413   14.270930    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.866490    0.020046   16.437222    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.183169    2.266024   16.421819    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.249000    0.017374   16.422444    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.557218    2.272417   16.390263    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.835538    3.004568   18.518725    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.520168    0.778347   18.581698    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.468781    3.033774   18.519714    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.183632    0.779998   18.616766    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.441350    1.586056   20.922800    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.743114    3.856331   20.544093    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.787819    1.469515   20.713355    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.129468    3.822433   20.574830    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.442508    4.491598    9.803409    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.861560    4.481436   10.083465    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.224364    5.300253   12.111759    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.789416    5.290136   12.066379    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.114359    6.052101   14.292169    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512904    6.071198   14.258199    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.492002    4.550095   16.380403    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.869167    4.548722   16.410228    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.159633    5.306421   18.542405    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.764020    5.329808   18.545607    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.134158    6.055902   20.696100    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.378517    6.026497   20.721730    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.568151    0.030076   10.110424    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.757889    2.268570    9.968070    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128355    3.035780   12.087797    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.834940    0.775127   12.122260    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127804    1.526989   14.242429    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.424273    3.782879   14.287345    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.487888    0.005659   16.425284    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.797953    2.273416   16.403797    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.089587    3.012520   18.524717    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.746185    0.781970   18.611024    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.027583    1.598221   20.759009    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.372956    3.709655   20.585923    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.132281    4.576889    9.993890    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.426744    5.281635   12.179910    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748020    6.063847   14.267116    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.100554    4.542138   16.419120    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.384628    5.302692   18.556210    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.635376    6.056288   20.680043    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.830889    3.017109   22.595957    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.747479    2.765789    8.132367    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.450394    4.873435   22.499913    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.777748    0.924575    8.107208    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.376105    6.307939    8.228864    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.866820   -0.352425   22.514772    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.775932    4.821660   24.926205    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.125975    1.165772    5.805645    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.482050    5.546093    8.167816    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.767793    0.125043   22.541250    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.762910    2.621818   22.482036    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.770908    3.284888    8.124271    ( 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 23:07:05 -4523.647238  -3.15
iter:   2 23:08:00 -4523.649994  -4.23  -2.85
iter:   3 23:08:59 -4523.634761c -5.04  -2.88
iter:   4 23:10:02 -4523.630324c -4.84  -2.97
iter:   5 23:10:58 -4523.646247c -5.36  -2.88
iter:   6 23:11:48 -4523.614343c -4.62  -2.84
iter:   7 23:12:45 -4523.615757c -5.95  -3.56
iter:   8 23:13:44 -4523.617322c -5.73  -3.61
iter:   9 23:14:56 -4523.614652c -5.61  -3.47
iter:  10 23:15:47 -4523.614937c -6.77  -3.71
iter:  11 23:16:47 -4523.614798c -6.12  -3.99
iter:  12 23:17:42 -4523.615215c -6.93  -3.83
iter:  13 23:18:33 -4523.614526c -6.87  -4.08c
iter:  14 23:19:24 -4523.614574c -7.34  -3.98
iter:  15 23:20:21 -4523.614355c -7.22  -4.42c
iter:  16 23:21:15 -4523.614188c -6.84  -4.49c
iter:  17 23:22:04 -4523.614955c -6.92  -4.40c
iter:  18 23:22:54 -4523.614504c -7.35  -4.66c
iter:  19 23:23:44 -4523.614592c -8.41c -4.82c

Converged after 19 iterations.

Dipole moment: (-8.953198, 10.433624, -0.025145) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +524.824605
Potential:     -548.150899
External:        +0.000000
XC:            -4499.247364
Entropy (-ST):   -0.867634
Local:           -0.607117
--------------------------
Free energy:   -4524.048408
Extrapolated:  -4523.614592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10348    1.39217
  0   338     -0.01876    0.99076
  0   339      0.10687    0.43689
  0   340      0.13491    0.34869

  1   337     -0.23375    1.78783
  1   338     -0.20440    1.72539
  1   339     -0.14999    1.56958
  1   340     -0.06244    1.20613


Fermi level: -0.02061

No gap

Forces in eV/Ang:
  0 Cu    0.00678    0.04818    0.01803
  1 Cu   -0.01761    0.01612   -0.00596
  2 Cu   -0.04723    0.05192   -0.03057
  3 Cu    0.00928   -0.00575    0.01589
  4 Cu   -0.02528   -0.00468    0.00884
  5 Cu   -0.03100   -0.01113   -0.02207
  6 Cu   -0.00302   -0.00884   -0.00032
  7 Cu    0.02049    0.00272    0.01342
  8 Cu   -0.00411    0.00588    0.00406
  9 Cu   -0.01760   -0.01381    0.05386
 10 Cu   -0.02361   -0.02854   -0.01151
 11 Cu   -0.01171    0.01663   -0.02285
 12 Cu    0.00668    0.01262    0.00879
 13 Cu   -0.02056    0.02131   -0.02955
 14 Cu   -0.00526    0.01134    0.02250
 15 Cu   -0.00429   -0.01078    0.01950
 16 Cu    0.00807   -0.00474   -0.00662
 17 Cu    0.01258    0.02107    0.05746
 18 Cu   -0.01552   -0.00280   -0.00377
 19 Cu    0.01143   -0.00244    0.01422
 20 Cu   -0.00729   -0.00967   -0.02636
 21 Cu   -0.01035    0.01675    0.01380
 22 Cu    0.01012    0.01772    0.03581
 23 Cu   -0.00494   -0.00128    0.01946
 24 Cu   -0.01892   -0.01253   -0.00117
 25 Cu    0.00308    0.01375    0.02318
 26 Cu   -0.00025    0.01107   -0.01748
 27 Cu   -0.01961   -0.01590    0.02090
 28 Cu   -0.00042   -0.02017    0.00328
 29 Cu   -0.01267   -0.00845    0.00214
 30 Cu   -0.00999    0.00504   -0.00143
 31 Cu   -0.00275   -0.03285    0.00884
 32 Cu   -0.00476   -0.00838    0.00784
 33 Cu   -0.01156    0.01331   -0.02722
 34 Cu   -0.01940   -0.01196   -0.00365
 35 Cu    0.01397    0.03414    0.00678
 36 Cu    0.01559   -0.00272   -0.01805
 37 Cu   -0.01277    0.00501   -0.04183
 38 Cu    0.00619    0.00488    0.00655
 39 Cu   -0.00844    0.02452   -0.00131
 40 Cu    0.00760    0.00189    0.01793
 41 Cu   -0.00792    0.03229    0.00499
 42 Cu    0.00222    0.03140   -0.00874
 43 Cu   -0.00007   -0.01670   -0.00243
 44 Cu   -0.03956    0.01917   -0.00601
 45 Cu   -0.00935    0.00183    0.02450
 46 Cu   -0.01477   -0.00869    0.01162
 47 Cu    0.00801    0.03049   -0.03174
 48 Cu   -0.04040   -0.01175   -0.01956
 49 Cu   -0.01390    0.00308   -0.02917
 50 Cu   -0.01125   -0.02495    0.01318
 51 Cu   -0.01256   -0.00043   -0.00136
 52 Cu    0.01352    0.02810   -0.04089
 53 Cu    0.00679   -0.01656    0.01771
 54 Cl    0.03381   -0.05496   -0.05926
 55 Cl    0.05527   -0.00042   -0.01980
 56 Cl   -0.01428   -0.02199    0.00619
 57 Cl    0.00263   -0.02037    0.00365
 58 Cl    0.02027   -0.02750   -0.01983
 59 Cl    0.04908    0.00241    0.00683
 60 Cl   -0.00424    0.00052    0.00942
 61 Cl    0.01244   -0.02258   -0.02927
 62 Cl    0.05598    0.01807   -0.00774
 63 Cl    0.04684   -0.04832   -0.02299
 64 Cl    0.07493   -0.01108    0.03915
 65 Cl    0.02553   -0.01033    0.03141

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.860662   -0.043739    9.960816    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.118162    2.201501   10.177176    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.301334    0.030763    9.959130    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.539486    2.316795    9.938052    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.852378    3.026916   12.169099    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.594352    0.764823   12.090417    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.505637    3.040593   12.123196    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192518    0.725953   12.190520    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513472    1.519799   14.273095    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.811117    3.794803   14.243960    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.885852    1.524566   14.280165    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199466    3.797234   14.265527    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.865880    0.025118   16.447973    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.181288    2.272458   16.414896    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.240229    0.021535   16.439368    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.556950    2.270651   16.401467    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.827981    3.002290   18.530782    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.522426    0.780542   18.603994    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.465967    3.037846   18.525468    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.184842    0.790261   18.617578    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.439121    1.583283   20.921988    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.735209    3.871746   20.550142    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.796462    1.475927   20.730942    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.122708    3.820752   20.573529    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.428703    4.498110    9.787445    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.855975    4.485698   10.088299    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.219277    5.298393   12.103492    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.778727    5.281920   12.069424    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.108712    6.047602   14.292399    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.505666    6.073414   14.267253    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.488526    4.553005   16.385062    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.868201    4.538679   16.411046    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.155728    5.305213   18.542049    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.759638    5.337101   18.547886    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.135563    6.055082   20.682713    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.377318    6.030870   20.739632    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.568717    0.039701   10.091714    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.751904    2.285005    9.942341    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.120835    3.037993   12.093593    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.835205    0.777253   12.111250    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126458    1.525085   14.247727    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.416322    3.786808   14.287288    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.487303    0.010960   16.419480    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.792737    2.271751   16.405530    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.077083    3.015662   18.531017    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.743342    0.790900   18.622930    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.030168    1.600132   20.779766    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.363409    3.716961   20.575788    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.123150    4.574050    9.990575    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.414900    5.285626   12.161692    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742580    6.054280   14.258966    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.092488    4.538760   16.418733    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.384140    5.312066   18.538757    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.630018    6.064320   20.676065    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.854807    2.985603   22.586123    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.772135    2.739590    8.140007    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.459587    4.860681   22.502925    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.797357    0.944632    8.097280    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.374058    6.286702    8.222332    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.900441   -0.348374   22.521845    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.770158    4.822929   24.961111    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.131242    1.156260    5.762757    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.500553    5.550583    8.166638    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.805566    0.081226   22.550868    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.792810    2.625841   22.491305    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.791186    3.295590    8.107452    ( 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 23:25:01 -4524.027682  -2.46
iter:   2 23:26:03 -4526.463124  -2.61  -2.27
iter:   3 23:27:24 -4524.744752  -2.96  -2.04
iter:   4 23:28:42 -4524.014221  -3.78  -2.28
iter:   5 23:29:40 -4523.864958  -4.34  -2.54
iter:   6 23:30:40 -4523.841760c -4.65  -2.65
iter:   7 23:31:40 -4530.474848  -2.89  -2.64
iter:   8 23:32:36 -4523.681332  -3.14  -1.84
iter:   9 23:33:25 -4523.645741  -4.70  -2.91
iter:  10 23:34:15 -4523.660092c -5.41  -2.87
iter:  11 23:35:14 -4523.662999c -6.45  -2.79
iter:  12 23:36:16 -4523.615807c -4.61  -2.76
iter:  13 23:37:18 -4523.613759c -5.72  -2.88
iter:  14 23:38:15 -4523.630548c -5.40  -3.01
iter:  15 23:39:11 -4523.628607c -5.97  -3.11
iter:  16 23:40:00 -4523.640524c -5.85  -3.22
iter:  17 23:40:50 -4523.647788c -5.43  -3.04
iter:  18 23:41:40 -4523.629690c -5.89  -3.18
iter:  19 23:42:30 -4523.629146c -6.65  -3.67
iter:  20 23:43:20 -4523.629196c -6.20  -3.78
iter:  21 23:44:09 -4523.629003c -6.46  -3.51
iter:  22 23:45:07 -4523.628278c -7.34  -3.98
iter:  23 23:46:01 -4523.628730c -7.99c -3.92
iter:  24 23:47:00 -4523.627535c -6.70  -3.97
iter:  25 23:48:02 -4523.628551c -7.23  -4.08c
iter:  26 23:49:03 -4523.628461c -8.38c -4.26c

Converged after 26 iterations.

Dipole moment: (-12.336179, 11.421008, -0.017300) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +523.762732
Potential:     -547.345802
External:        +0.000000
XC:            -4498.998464
Entropy (-ST):   -0.873411
Local:           -0.610221
--------------------------
Free energy:   -4524.065166
Extrapolated:  -4523.628461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10563    1.38092
  0   338     -0.02530    0.99949
  0   339      0.10383    0.43089
  0   340      0.12740    0.35655

  1   337     -0.23786    1.78652
  1   338     -0.21135    1.73045
  1   339     -0.15354    1.56535
  1   340     -0.07314    1.23422


Fermi level: -0.02541

No gap

Forces in eV/Ang:
  0 Cu   -0.02592    0.01867   -0.01858
  1 Cu    0.01424    0.03241   -0.00098
  2 Cu   -0.05109    0.02683   -0.03023
  3 Cu    0.00273    0.01542    0.00893
  4 Cu   -0.00717    0.00494    0.00431
  5 Cu   -0.01246    0.02000   -0.01842
  6 Cu    0.00735   -0.02696    0.00086
  7 Cu   -0.01033    0.02893   -0.00261
  8 Cu   -0.01413    0.01186    0.03842
  9 Cu    0.00624   -0.02041    0.02010
 10 Cu   -0.01123   -0.01438    0.02299
 11 Cu   -0.02357   -0.01805   -0.01211
 12 Cu   -0.00344    0.00664   -0.02570
 13 Cu   -0.01426   -0.00150   -0.00471
 14 Cu    0.01852   -0.00961   -0.02745
 15 Cu   -0.02584   -0.00993   -0.01304
 16 Cu    0.02617    0.00895   -0.06994
 17 Cu   -0.02376    0.02670    0.03298
 18 Cu   -0.02936    0.00588   -0.03031
 19 Cu   -0.00045   -0.01804    0.00704
 20 Cu    0.01083    0.00898   -0.03431
 21 Cu   -0.00653   -0.03255    0.01997
 22 Cu   -0.02691    0.01306    0.03269
 23 Cu   -0.00227    0.03415    0.04849
 24 Cu   -0.00628    0.00687    0.01258
 25 Cu   -0.00582    0.02804   -0.03760
 26 Cu   -0.00512    0.02359    0.00810
 27 Cu   -0.00284    0.01639    0.00335
 28 Cu   -0.00603   -0.00463    0.00122
 29 Cu   -0.00773   -0.01542   -0.01157
 30 Cu   -0.01401    0.01022   -0.00909
 31 Cu   -0.01634    0.02013   -0.00806
 32 Cu    0.00578    0.00826    0.04327
 33 Cu   -0.01133   -0.00323   -0.01961
 34 Cu   -0.03095    0.00342    0.01525
 35 Cu    0.01827    0.02424    0.00317
 36 Cu    0.01555   -0.00436    0.00382
 37 Cu   -0.02492   -0.03006   -0.00402
 38 Cu   -0.00447   -0.02228   -0.02657
 39 Cu   -0.02171    0.02702    0.00022
 40 Cu   -0.01136    0.00255    0.01132
 41 Cu   -0.00012    0.00241    0.00845
 42 Cu   -0.00814    0.00966   -0.01475
 43 Cu    0.00002   -0.00404   -0.00113
 44 Cu   -0.00477    0.01685   -0.02939
 45 Cu    0.00352   -0.01731    0.00054
 46 Cu   -0.02610   -0.01557    0.03311
 47 Cu    0.03211    0.04080    0.01406
 48 Cu   -0.03671    0.00898   -0.00479
 49 Cu    0.00986   -0.01039    0.04229
 50 Cu   -0.00408    0.02513    0.03470
 51 Cu    0.00830    0.01759    0.00331
 52 Cu    0.00649    0.00108    0.01164
 53 Cu    0.03602   -0.04265    0.06532
 54 Cl    0.08150   -0.07597   -0.06324
 55 Cl    0.07303    0.04570   -0.02589
 56 Cl    0.00176   -0.04219   -0.04505
 57 Cl    0.00146   -0.06113    0.05902
 58 Cl    0.03917    0.03480   -0.00931
 59 Cl    0.04828    0.00415   -0.01773
 60 Cl   -0.00092    0.00077   -0.00030
 61 Cl    0.01516   -0.02423   -0.01388
 62 Cl    0.07157   -0.04224    0.01679
 63 Cl   -0.00327   -0.01215   -0.08007
 64 Cl    0.04226   -0.00212    0.02952
 65 Cl   -0.01119   -0.07734    0.02313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.861335   -0.040521    9.958981    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.114465    2.205277   10.177372    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.295185    0.037820    9.955825    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.538286    2.317921    9.940576    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.848405    3.027187   12.170925    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.591031    0.764338   12.087262    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.505040    3.038336   12.121479    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192304    0.726456   12.190864    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511994    1.520419   14.274503    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.808926    3.792592   14.248360    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.882529    1.521759   14.280886    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196732    3.797376   14.262999    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.865249    0.026599   16.449035    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.178827    2.274213   16.412247    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.239602    0.022271   16.440836    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.553970    2.269060   16.403257    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.828263    3.002647   18.527601    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.520523    0.783735   18.613430    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.463078    3.039722   18.525382    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.184998    0.790347   18.619159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.437353    1.583744   20.917670    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.732904    3.873652   20.552758    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.796436    1.479793   20.737056    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.120801    3.823396   20.576432    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.423859    4.498983    9.784864    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.853952    4.489885   10.086674    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.217378    5.300132   12.101346    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.775818    5.280794   12.068883    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.106976    6.045428   14.292623    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.503294    6.072203   14.266774    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.486218    4.554648   16.385083    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.866337    4.537423   16.411070    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.155119    5.306676   18.546056    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.757097    5.337808   18.548233    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133445    6.055186   20.680187    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.380883    6.034490   20.744952    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.568041    0.039219   10.088276    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.746628    2.284352    9.933425    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118357    3.036977   12.091031    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.832975    0.780681   12.109257    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125609    1.525416   14.248557    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.413890    3.789066   14.288261    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.486316    0.013874   16.417459    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.791695    2.270807   16.406037    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.072575    3.018188   18.531362    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.742334    0.791633   18.626916    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.027902    1.599139   20.786082    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.365360    3.720975   20.572294    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.116909    4.575374    9.986286    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.412030    5.285866   12.159243    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.740192    6.053680   14.259938    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.090929    4.539494   16.419963    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.385248    5.314733   18.536410    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.630907    6.062696   20.681121    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.870468    2.968108   22.585010    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.783371    2.737172    8.139638    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.460403    4.856357   22.502035    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.803845    0.945326    8.100443    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.379831    6.284808    8.215300    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.915354   -0.345910   22.526718    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.768232    4.823624   24.970674    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.134609    1.152086    5.750338    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.513990    5.550052    8.166068    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.817109    0.064910   22.552098    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.805302    2.627420   22.494659    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.796366    3.290571    8.103096    ( 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 23:50:31 -4523.701045  -3.33
iter:   2 23:51:42 -4524.511537  -3.38  -2.63
iter:   3 23:52:52 -4523.925000  -3.79  -2.23
iter:   4 23:53:49 -4523.717850  -4.52  -2.55
iter:   5 23:54:49 -4523.692341c -5.27  -2.88
iter:   6 23:55:47 -4523.645611c -4.69  -3.00
iter:   7 23:56:46 -4523.637573c -5.81  -2.93
iter:   8 23:57:35 -4523.634669c -5.49  -3.19
iter:   9 23:58:23 -4523.646270c -5.52  -3.51
iter:  10 23:59:11 -4523.637817c -6.18  -3.53
iter:  11 00:00:00 -4523.637523c -6.90  -3.83
iter:  12 00:00:49 -4523.638989c -6.11  -3.90
iter:  13 00:01:37 -4523.638660c -6.76  -3.76
iter:  14 00:02:26 -4523.638485c -7.43c -4.23c

Converged after 14 iterations.

Dipole moment: (-13.320368, 12.112519, -0.014933) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +523.790243
Potential:     -547.411826
External:        +0.000000
XC:            -4498.972804
Entropy (-ST):   -0.873882
Local:           -0.607157
--------------------------
Free energy:   -4524.075426
Extrapolated:  -4523.638485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10405    1.37470
  0   338     -0.02633    1.00526
  0   339      0.10487    0.42785
  0   340      0.12790    0.35548

  1   337     -0.23806    1.78716
  1   338     -0.21166    1.73149
  1   339     -0.15285    1.56344
  1   340     -0.07440    1.24080


Fermi level: -0.02528

No gap

Forces in eV/Ang:
  0 Cu   -0.01936   -0.00352   -0.00164
  1 Cu    0.01580    0.02674   -0.01115
  2 Cu   -0.01766    0.01051   -0.00944
  3 Cu   -0.00335    0.02878    0.00019
  4 Cu    0.00604    0.00807   -0.00792
  5 Cu   -0.00108    0.01781   -0.00015
  6 Cu    0.00263   -0.00582    0.00803
  7 Cu   -0.01969    0.02599   -0.00606
  8 Cu   -0.01646    0.00587    0.01991
  9 Cu    0.00639   -0.01344   -0.00853
 10 Cu   -0.00419   -0.00055    0.01534
 11 Cu   -0.01848   -0.02015   -0.00757
 12 Cu   -0.00867    0.00215   -0.01551
 13 Cu   -0.00712   -0.00786    0.00648
 14 Cu    0.01618   -0.01716   -0.01555
 15 Cu   -0.01981   -0.00270   -0.01239
 16 Cu    0.01824    0.01010   -0.04432
 17 Cu   -0.02129    0.02300    0.00231
 18 Cu   -0.02389    0.00236   -0.02725
 19 Cu   -0.01149   -0.00773   -0.00632
 20 Cu    0.01334    0.00617   -0.03537
 21 Cu   -0.00224   -0.04139    0.03108
 22 Cu   -0.02129    0.01735    0.02404
 23 Cu    0.00784    0.02258    0.03450
 24 Cu    0.00321    0.02542    0.02479
 25 Cu   -0.01829    0.01283   -0.02870
 26 Cu   -0.00824    0.01614    0.01145
 27 Cu    0.00213    0.01878    0.00050
 28 Cu   -0.00825    0.00703   -0.00467
 29 Cu   -0.00706   -0.01234   -0.01303
 30 Cu   -0.01273    0.00672   -0.00379
 31 Cu   -0.01018    0.03463   -0.00636
 32 Cu    0.00604    0.01123    0.02362
 33 Cu   -0.00851   -0.00142   -0.01715
 34 Cu   -0.01249    0.00071    0.00492
 35 Cu    0.02441    0.00599    0.00361
 36 Cu   -0.01093    0.00154    0.01378
 37 Cu   -0.01584   -0.01168    0.01041
 38 Cu   -0.01110   -0.01033   -0.01726
 39 Cu   -0.02089    0.00554    0.00820
 40 Cu   -0.01574   -0.00197    0.00036
 41 Cu    0.00189   -0.01570    0.00257
 42 Cu   -0.00752   -0.00187   -0.00060
 43 Cu   -0.00592    0.00210    0.00893
 44 Cu    0.01263    0.00954   -0.02021
 45 Cu    0.00703   -0.01424   -0.00776
 46 Cu   -0.00940    0.00105    0.02069
 47 Cu    0.01078    0.01352   -0.00589
 48 Cu   -0.02494    0.00107   -0.00279
 49 Cu    0.01338   -0.00786    0.04818
 50 Cu    0.00113    0.03307    0.02072
 51 Cu    0.00713    0.01930    0.00380
 52 Cu    0.00035   -0.00516    0.01981
 53 Cu    0.01114   -0.02981    0.03829
 54 Cl    0.04297   -0.03201   -0.05152
 55 Cl    0.02454    0.02683   -0.03618
 56 Cl    0.01309   -0.03767   -0.02469
 57 Cl    0.00704   -0.03398    0.02672
 58 Cl    0.03879    0.02557   -0.00494
 59 Cl    0.02577   -0.00660    0.00884
 60 Cl    0.00054    0.00038   -0.01579
 61 Cl    0.01436   -0.02223   -0.00395
 62 Cl    0.04205   -0.05918   -0.02250
 63 Cl   -0.00754   -0.02486   -0.01794
 64 Cl    0.04869    0.01436    0.04952
 65 Cl    0.02089   -0.05509    0.01370

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.862138   -0.036681    9.956792    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.110054    2.209784   10.177607    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.287847    0.046241    9.951881    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.536853    2.319265    9.943587    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.843663    3.027509   12.173103    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587068    0.763759   12.083496    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.504328    3.035643   12.119430    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192049    0.727056   12.191275    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510230    1.521158   14.276184    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.806312    3.789953   14.253611    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.878565    1.518409   14.281745    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.193469    3.797544   14.259982    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.864496    0.028367   16.450302    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.175891    2.276308   16.409086    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.238853    0.023150   16.442589    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.550414    2.267161   16.405393    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.828601    3.003073   18.523805    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.518253    0.787546   18.624691    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.459630    3.041961   18.525279    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.185185    0.790450   18.621046    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.435243    1.584293   20.912517    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.730154    3.875926   20.555880    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.796404    1.484406   20.744353    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.118524    3.826552   20.579897    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.418078    4.500024    9.781785    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.851538    4.494881   10.084734    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.215113    5.302207   12.098785    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.772345    5.279449   12.068237    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.104905    6.042834   14.292891    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.500464    6.070759   14.266203    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.483465    4.556610   16.385108    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.864113    4.535924   16.411098    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.154394    5.308421   18.550838    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.754064    5.338651   18.548647    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.130917    6.055310   20.677172    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.385136    6.038810   20.751301    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.567234    0.038643   10.084173    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.740333    2.283573    9.922785    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.115399    3.035765   12.087974    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.830314    0.784771   12.106878    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124595    1.525810   14.249548    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.410987    3.791760   14.289423    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.485138    0.017352   16.415048    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.790451    2.269680   16.406642    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.067196    3.021203   18.531775    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.741132    0.792507   18.631672    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.025197    1.597954   20.793618    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.367689    3.725764   20.568124    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.109462    4.576955    9.981167    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.408606    5.286152   12.156320    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.737342    6.052963   14.261098    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.089069    4.540371   16.421430    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.386570    5.317915   18.533609    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.631969    6.060758   20.687154    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.889158    2.947231   22.583682    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.796780    2.734285    8.139197    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.461376    4.851197   22.500973    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.811587    0.946154    8.104218    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.386721    6.282548    8.206908    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.933152   -0.342969   22.532532    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.765932    4.824452   24.982086    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.138627    1.147104    5.735518    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.530026    5.549419    8.165389    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.830885    0.045439   22.553566    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.820211    2.629304   22.498661    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.802548    3.284582    8.097898    ( 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 00:03:42 -4523.681464  -3.19
iter:   2 00:04:44 -4524.250253  -3.35  -2.66
iter:   3 00:05:42 -4523.774688  -3.85  -2.45
iter:   4 00:06:42 -4523.714501  -5.07  -2.70
iter:   5 00:07:46 -4523.705944c -5.60  -2.92
iter:   6 00:08:51 -4523.667998c -4.72  -2.94
iter:   7 00:09:54 -4523.648290c -5.71  -2.85
iter:   8 00:10:45 -4523.639907c -5.45  -3.12
iter:   9 00:11:39 -4523.651839c -5.51  -3.23
iter:  10 00:12:44 -4523.654397c -5.61  -3.25
iter:  11 00:13:44 -4523.642962c -5.99  -3.29
iter:  12 00:14:27 -4523.645524c -6.55  -3.81
iter:  13 00:15:22 -4523.645262c -6.22  -3.68
iter:  14 00:16:19 -4523.645216c -6.48  -3.58
iter:  15 00:17:33 -4523.645090c -7.00  -4.03c
iter:  16 00:18:23 -4523.644790c -7.30  -4.34c
iter:  17 00:19:14 -4523.644816c -8.12c -4.30c

Converged after 17 iterations.

Dipole moment: (-14.471289, 13.014414, -0.012553) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +523.306704
Potential:     -547.004334
External:        +0.000000
XC:            -4498.896245
Entropy (-ST):   -0.875633
Local:           -0.613125
--------------------------
Free energy:   -4524.082632
Extrapolated:  -4523.644816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10217    1.36895
  0   338     -0.02754    1.01407
  0   339      0.10626    0.42502
  0   340      0.12856    0.35515

  1   337     -0.23755    1.78723
  1   338     -0.21094    1.73109
  1   339     -0.15145    1.56054
  1   340     -0.07572    1.24957


Fermi level: -0.02473

No gap

Forces in eV/Ang:
  0 Cu   -0.01545   -0.02477    0.01109
  1 Cu    0.01993    0.02183   -0.02473
  2 Cu    0.00992   -0.00010    0.00973
  3 Cu   -0.01388    0.04661   -0.00506
  4 Cu    0.01433    0.01106   -0.02152
  5 Cu    0.01021    0.01831    0.01456
  6 Cu   -0.00411    0.01397    0.01092
  7 Cu   -0.03376    0.02160   -0.01285
  8 Cu   -0.02137    0.00005    0.00551
  9 Cu    0.00582   -0.00500   -0.03471
 10 Cu   -0.00078    0.01088    0.00726
 11 Cu   -0.01578   -0.02250   -0.00267
 12 Cu   -0.01539   -0.00160   -0.00744
 13 Cu   -0.00196   -0.01294    0.01569
 14 Cu    0.01385   -0.02375   -0.00484
 15 Cu   -0.01749    0.00604   -0.01424
 16 Cu    0.01126    0.01261   -0.01965
 17 Cu   -0.01832    0.01867   -0.01767
 18 Cu   -0.02118   -0.00082   -0.02277
 19 Cu   -0.02616    0.00196   -0.01476
 20 Cu    0.01464    0.00180   -0.03990
 21 Cu    0.00097   -0.05177    0.05040
 22 Cu   -0.01918    0.02116    0.02616
 23 Cu    0.01971    0.01927    0.02590
 24 Cu    0.01261    0.04612    0.03149
 25 Cu   -0.03731    0.00255   -0.02278
 26 Cu   -0.01590    0.00978    0.01287
 27 Cu    0.00844    0.02355   -0.00439
 28 Cu   -0.01501    0.01785   -0.00939
 29 Cu   -0.00605   -0.00922   -0.01466
 30 Cu   -0.01298    0.00222   -0.00047
 31 Cu   -0.00752    0.04981   -0.00654
 32 Cu    0.00600    0.01631    0.01633
 33 Cu   -0.00676    0.00576   -0.00962
 34 Cu    0.00093    0.00082   -0.00974
 35 Cu    0.03003   -0.00799    0.00677
 36 Cu   -0.04083    0.00696    0.02008
 37 Cu   -0.01200    0.00314    0.02231
 38 Cu   -0.01836    0.00338   -0.01235
 39 Cu   -0.02378   -0.01513    0.00849
 40 Cu   -0.02039   -0.00712   -0.00867
 41 Cu    0.00064   -0.03465   -0.00136
 42 Cu   -0.00943   -0.01448    0.01182
 43 Cu   -0.01230    0.01150    0.01952
 44 Cu    0.02794    0.00547   -0.01048
 45 Cu    0.00920   -0.01185   -0.00960
 46 Cu    0.01074    0.01497    0.01691
 47 Cu   -0.01197   -0.01664   -0.02022
 48 Cu   -0.01559   -0.00582   -0.01089
 49 Cu    0.01275   -0.00617    0.04960
 50 Cu    0.00486    0.04205    0.00742
 51 Cu    0.00542    0.02030    0.00489
 52 Cu   -0.00729   -0.00898    0.03139
 53 Cu   -0.00743   -0.01594    0.01458
 54 Cl    0.03764   -0.00123   -0.07828
 55 Cl    0.00299    0.01040   -0.01007
 56 Cl    0.03391   -0.05357   -0.01866
 57 Cl    0.01371   -0.03193    0.01537
 58 Cl    0.04313    0.01452    0.01941
 59 Cl   -0.01191    0.00210    0.00134
 60 Cl    0.00077   -0.00042   -0.01602
 61 Cl    0.01650   -0.02336   -0.00362
 62 Cl    0.02347   -0.07867   -0.03278
 63 Cl    0.00362   -0.02975   -0.00794
 64 Cl    0.03737    0.02459    0.04060
 65 Cl    0.03866   -0.02692    0.02721

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.860905   -0.034548    9.959312    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.108295    2.217813   10.173006    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.282132    0.055669    9.948540    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.534454    2.326343    9.947603    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.840681    3.029172   12.172397    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583736    0.765032   12.082648    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.502842    3.034975   12.118915    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188359    0.730246   12.189406    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.505847    1.521439   14.277542    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.803652    3.786385   14.255762    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.874453    1.516125   14.282722    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.188188    3.795185   14.256335    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.862207    0.030573   16.450768    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.172769    2.277064   16.406790    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.239790    0.021023   16.445496    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.545196    2.265776   16.406190    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.830800    3.004704   18.518626    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.514609    0.794145   18.635256    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.453439    3.043779   18.522030    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.182567    0.791418   18.621116    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.435496    1.583946   20.900822    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.727360    3.873685   20.561082    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.795345    1.492641   20.756615    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.118899    3.830801   20.588076    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.413942    4.507504    9.783710    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.844686    4.500815   10.081057    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.210785    5.305572   12.097507    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.769425    5.280517   12.069279    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.100920    6.042335   14.291748    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.496486    6.068125   14.265048    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.478898    4.558751   16.385270    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.861303    4.539961   16.410476    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.154603    5.311402   18.558083    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.750361    5.340928   18.546613    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.128363    6.055372   20.671459    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.393096    6.042061   20.757448    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.562086    0.039983   10.079158    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.732845    2.284079    9.916746    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.109904    3.035300   12.085702    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.824853    0.786713   12.105216    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.121046    1.524840   14.250332    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.408163    3.790284   14.290614    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.483093    0.019407   16.413603    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.787555    2.269507   16.409571    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.065065    3.024969   18.530015    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.741690    0.792097   18.635740    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.025273    1.599267   20.802855    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.368290    3.728941   20.558640    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.099772    4.577421    9.976992    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.406797    5.286347   12.158952    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.735073    6.056862   14.263058    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.087783    4.543592   16.422728    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.387210    5.320658   18.533217    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.631380    6.055761   20.692732    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.910946    2.925577   22.570546    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.811126    2.733389    8.136602    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.467311    4.838514   22.498107    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.818962    0.943207    8.108889    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.397620    6.277458    8.202373    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.947050   -0.337407   22.539011    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.763894    4.824201   24.981581    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.145697    1.137680    5.727696    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.547617    5.540270    8.158690    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.842318    0.022322   22.556333    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.840014    2.634222   22.511134    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.815864    3.274602    8.097849    ( 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 00:20:31 -4523.669179  -3.04
iter:   2 00:21:22 -4523.937916  -3.75  -2.86
iter:   3 00:22:18 -4523.721000c -4.39  -2.54
iter:   4 00:23:11 -4523.687776c -5.37  -2.88
iter:   5 00:24:00 -4523.668023c -5.05  -3.07
iter:   6 00:24:49 -4523.711100c -4.46  -3.05
iter:   7 00:25:39 -4523.668810c -5.11  -2.59
iter:   8 00:26:37 -4523.662328c -6.24  -2.96
iter:   9 00:27:26 -4523.662769c -5.20  -2.97
iter:  10 00:28:25 -4523.651175c -5.43  -2.88
iter:  11 00:29:20 -4523.654764c -6.31  -3.48
iter:  12 00:30:21 -4523.657785c -6.24  -3.55
iter:  13 00:31:21 -4523.656662c -6.35  -3.78
iter:  14 00:32:33 -4523.658960c -5.93  -3.51
iter:  15 00:33:36 -4523.656290c -6.62  -3.88
iter:  16 00:34:37 -4523.656922c -7.13  -3.81
iter:  17 00:35:26 -4523.656032c -6.86  -4.10c
iter:  18 00:36:14 -4523.656107c -7.08  -3.90
iter:  19 00:37:02 -4523.656388c -7.32  -4.37c
iter:  20 00:37:51 -4523.656633c -7.33  -4.29c
iter:  21 00:38:39 -4523.656314c -8.31c -4.53c

Converged after 21 iterations.

Dipole moment: (-15.097091, 14.311868, -0.006423) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +522.918006
Potential:     -546.684731
External:        +0.000000
XC:            -4498.834157
Entropy (-ST):   -0.875548
Local:           -0.617657
--------------------------
Free energy:   -4524.094088
Extrapolated:  -4523.656314

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.09899    1.36091
  0   338     -0.02750    1.02046
  0   339      0.10814    0.42316
  0   340      0.12840    0.35949

  1   337     -0.23648    1.78771
  1   338     -0.20986    1.73165
  1   339     -0.14877    1.55585
  1   340     -0.07472    1.25108


Fermi level: -0.02341

No gap

Forces in eV/Ang:
  0 Cu   -0.00324   -0.01707    0.00806
  1 Cu    0.00482    0.00640   -0.01620
  2 Cu    0.00823   -0.02943   -0.00485
  3 Cu   -0.01241    0.02082   -0.02827
  4 Cu    0.01338    0.00873   -0.02940
  5 Cu    0.00532    0.02068    0.02428
  6 Cu   -0.01509    0.02999    0.00784
  7 Cu   -0.03178    0.01558   -0.01444
  8 Cu   -0.01859   -0.00099   -0.00562
  9 Cu    0.00271    0.00959   -0.03823
 10 Cu   -0.00366    0.01552   -0.00182
 11 Cu   -0.00757   -0.00640    0.01047
 12 Cu   -0.01900   -0.00501   -0.00363
 13 Cu   -0.00600   -0.00880    0.01347
 14 Cu    0.00158   -0.00593    0.00005
 15 Cu   -0.00658    0.01697   -0.01293
 16 Cu    0.00409    0.01783    0.00963
 17 Cu   -0.00286    0.00786   -0.03046
 18 Cu    0.00323    0.00270    0.00370
 19 Cu   -0.03049    0.00785   -0.01546
 20 Cu   -0.01148   -0.00947   -0.03506
 21 Cu   -0.00058    0.00095   -0.04061
 22 Cu    0.01066    0.01802    0.03349
 23 Cu    0.01644   -0.00684    0.01547
 24 Cu    0.00422    0.04087    0.02534
 25 Cu   -0.02859    0.01815   -0.02396
 26 Cu   -0.01669    0.00129    0.01009
 27 Cu    0.01225    0.01959   -0.00423
 28 Cu   -0.01260    0.01634   -0.00692
 29 Cu   -0.00232   -0.00462   -0.01205
 30 Cu   -0.00418   -0.00956   -0.00743
 31 Cu   -0.00234    0.03481   -0.00416
 32 Cu    0.00259    0.01269    0.00193
 33 Cu   -0.00322   -0.00779    0.01656
 34 Cu   -0.00503    0.00460    0.00976
 35 Cu    0.01813   -0.01224    0.00346
 36 Cu   -0.03309    0.01231    0.06318
 37 Cu   -0.00990    0.01689    0.02512
 38 Cu   -0.01125    0.01250   -0.00187
 39 Cu   -0.01890   -0.02565    0.00435
 40 Cu   -0.01960   -0.00730   -0.01130
 41 Cu   -0.00197   -0.02741   -0.00582
 42 Cu   -0.00871   -0.01471    0.02095
 43 Cu   -0.01002    0.01266    0.01193
 44 Cu    0.01380    0.00064   -0.00527
 45 Cu   -0.00008   -0.00082   -0.01145
 46 Cu    0.03221   -0.02051    0.00268
 47 Cu   -0.01777   -0.03244   -0.01538
 48 Cu   -0.00195    0.00643    0.00450
 49 Cu    0.00099   -0.00022    0.02618
 50 Cu    0.00130    0.02249   -0.00095
 51 Cu   -0.00435    0.01151   -0.00464
 52 Cu   -0.01190   -0.00383    0.01984
 53 Cu   -0.00784    0.01578    0.00304
 54 Cl    0.03988    0.00043    0.01814
 55 Cl    0.01585   -0.01773   -0.00108
 56 Cl    0.01189   -0.04597   -0.00760
 57 Cl    0.04394   -0.03426    0.02309
 58 Cl    0.02104    0.00127   -0.00025
 59 Cl    0.00897   -0.00372   -0.00973
 60 Cl    0.00469   -0.00062   -0.00648
 61 Cl    0.01456   -0.02420   -0.00585
 62 Cl    0.01012   -0.06578    0.01244
 63 Cl    0.01134   -0.02337   -0.00967
 64 Cl    0.03631    0.00379   -0.00419
 65 Cl    0.03715    0.00452    0.01608

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.859664   -0.032403    9.961846    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.106525    2.225890   10.168378    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276383    0.065152    9.945180    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.532042    2.333462    9.951642    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.837681    3.030844   12.171687    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.580384    0.766312   12.081795    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.501346    3.034304   12.118396    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.184648    0.733454   12.187525    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.501437    1.521720   14.278908    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.800977    3.782795   14.257926    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.870316    1.513827   14.283704    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.182877    3.792812   14.252666    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.859905    0.032791   16.451236    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.169629    2.277824   16.404480    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.240733    0.018884   16.448420    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.539948    2.264383   16.406993    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.833012    3.006345   18.513416    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.510943    0.800783   18.645882    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.447211    3.045608   18.518761    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.179933    0.792392   18.621186    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.435750    1.583597   20.889058    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.724551    3.871432   20.566316    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.794279    1.500925   20.768950    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.119276    3.835076   20.596304    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.409781    4.515028    9.785647    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.837793    4.506784   10.077359    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.206432    5.308956   12.096221    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.766487    5.281591   12.070328    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.096911    6.041833   14.290597    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.492484    6.065475   14.263885    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.474304    4.560904   16.385433    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.858477    4.544022   16.409851    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.154813    5.314401   18.565370    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.746636    5.343219   18.544568    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.125794    6.055435   20.665712    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.401102    6.045331   20.763631    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.556907    0.041330   10.074114    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.725313    2.284588    9.910671    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.104377    3.034832   12.083416    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819360    0.788667   12.103544    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.117476    1.523865   14.251120    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.405322    3.788798   14.291812    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.481036    0.021474   16.412149    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.784642    2.269332   16.412517    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.062921    3.028758   18.528244    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.742251    0.791684   18.639833    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.025349    1.600588   20.812146    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.368894    3.732136   20.549101    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.090026    4.577890    9.972792    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.404976    5.286543   12.161599    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.732790    6.060784   14.265029    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.086490    4.546832   16.424033    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.387853    5.323418   18.532823    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.630789    6.050734   20.698342    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.932863    2.903796   22.557334    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.825557    2.732488    8.133991    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.473280    4.825757   22.495224    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.826381    0.940243    8.113587    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.408582    6.272337    8.197812    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.961029   -0.331813   22.545527    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.761843    4.823949   24.981073    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.152808    1.128201    5.719829    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.565312    5.531067    8.151952    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.853820   -0.000931   22.559115    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.859934    2.639168   22.523680    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.829258    3.264563    8.097800    ( 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 00:39:55 -4523.712040  -3.03
iter:   2 00:40:43 -4524.408286  -3.43  -2.65
iter:   3 00:41:32 -4523.909634  -3.85  -2.27
iter:   4 00:42:32 -4523.724985  -4.57  -2.57
iter:   5 00:43:35 -4523.699287c -5.18  -2.92
iter:   6 00:44:38 -4523.741393c -4.35  -2.99
iter:   7 00:45:35 -4523.673927c -5.85  -2.53
iter:   8 00:46:23 -4523.661311c -5.83  -2.83
iter:   9 00:47:12 -4523.653395c -4.94  -3.07
iter:  10 00:48:00 -4523.654854c -6.23  -3.42
iter:  11 00:48:48 -4523.656406c -6.17  -3.49
iter:  12 00:49:37 -4523.658847c -6.31  -3.46
iter:  13 00:50:25 -4523.661138c -6.57  -3.60
iter:  14 00:51:14 -4523.661202c -6.94  -3.63
iter:  15 00:52:02 -4523.660450c -6.46  -3.75
iter:  16 00:52:48 -4523.659875c -6.80  -4.13c
iter:  17 00:53:33 -4523.659847c -7.90c -4.14c

Converged after 17 iterations.

Dipole moment: (-15.595518, 15.657974, -0.002594) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +522.733847
Potential:     -546.553335
External:        +0.000000
XC:            -4498.786405
Entropy (-ST):   -0.875421
Local:           -0.616244
--------------------------
Free energy:   -4524.097558
Extrapolated:  -4523.659847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.09563    1.35273
  0   338     -0.02728    1.02676
  0   339      0.11014    0.42142
  0   340      0.12855    0.36343

  1   337     -0.23511    1.78792
  1   338     -0.20807    1.73094
  1   339     -0.14586    1.55092
  1   340     -0.07382    1.25381


Fermi level: -0.02192

No gap

Forces in eV/Ang:
  0 Cu    0.01105   -0.01160    0.01084
  1 Cu   -0.01357   -0.00843   -0.00484
  2 Cu    0.00855   -0.06300   -0.01611
  3 Cu   -0.00804   -0.00860   -0.04954
  4 Cu    0.01347    0.00663   -0.03882
  5 Cu    0.00114    0.02205    0.03311
  6 Cu   -0.02513    0.04636    0.00531
  7 Cu   -0.02805    0.00915   -0.01616
  8 Cu   -0.01464   -0.00171   -0.01754
  9 Cu    0.00131    0.02550   -0.04131
 10 Cu   -0.00616    0.02233   -0.01085
 11 Cu    0.00166    0.00997    0.02456
 12 Cu   -0.02166   -0.01011    0.00398
 13 Cu   -0.00877   -0.00473    0.01460
 14 Cu   -0.01102    0.01123    0.00792
 15 Cu    0.00519    0.02796   -0.00799
 16 Cu   -0.00518    0.02109    0.04154
 17 Cu    0.01190   -0.00305   -0.04511
 18 Cu    0.03018    0.00702    0.03249
 19 Cu   -0.03502    0.01421   -0.01734
 20 Cu   -0.03929   -0.02161   -0.02911
 21 Cu   -0.00362    0.05804   -0.13590
 22 Cu    0.04271    0.01476    0.03469
 23 Cu    0.01533   -0.04007    0.00089
 24 Cu   -0.00394    0.03574    0.02367
 25 Cu   -0.01389    0.03316   -0.02139
 26 Cu   -0.01694   -0.00686    0.00630
 27 Cu    0.01688    0.01477   -0.00631
 28 Cu   -0.00927    0.01345   -0.00495
 29 Cu    0.00268   -0.00114   -0.00804
 30 Cu    0.00663   -0.02152   -0.01073
 31 Cu    0.00344    0.01989    0.00017
 32 Cu    0.00123    0.01011   -0.01485
 33 Cu    0.00029   -0.02286    0.04273
 34 Cu   -0.00954    0.00699    0.03203
 35 Cu    0.00991   -0.01932   -0.00814
 36 Cu   -0.02429    0.01595    0.11295
 37 Cu   -0.00139    0.03185    0.03257
 38 Cu   -0.00256    0.02262    0.01038
 39 Cu   -0.01285   -0.03849   -0.00005
 40 Cu   -0.01732   -0.00542   -0.01428
 41 Cu   -0.00422   -0.02094   -0.00935
 42 Cu   -0.00712   -0.01599    0.03513
 43 Cu   -0.00714    0.01448    0.00780
 44 Cu    0.00035   -0.00618    0.00137
 45 Cu   -0.00562    0.01050   -0.01470
 46 Cu    0.06172   -0.06643   -0.03494
 47 Cu   -0.02216   -0.04911   -0.01407
 48 Cu    0.01037    0.01904    0.02201
 49 Cu   -0.00878    0.00604    0.00461
 50 Cu   -0.00198    0.00182   -0.01013
 51 Cu   -0.01425    0.00211   -0.01289
 52 Cu   -0.01624   -0.00028    0.00847
 53 Cu   -0.01346    0.05157   -0.01309
 54 Cl    0.00795    0.02017    0.15216
 55 Cl    0.00387   -0.03617   -0.00551
 56 Cl   -0.02531   -0.03490   -0.00712
 57 Cl    0.06565   -0.02503    0.02489
 58 Cl   -0.01454   -0.00764   -0.02267
 59 Cl    0.04067   -0.01349   -0.02546
 60 Cl    0.01051   -0.00218   -0.01521
 61 Cl    0.01402   -0.02077   -0.00244
 62 Cl   -0.00939   -0.04211    0.05093
 63 Cl    0.00802   -0.00912    0.01199
 64 Cl    0.04865   -0.01594   -0.05583
 65 Cl    0.03177    0.03469   -0.00632

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.860831   -0.035265    9.961542    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.106521    2.228605   10.168630    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274707    0.062181    9.941239    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.528998    2.337294    9.944950    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.837061    3.031399   12.166357    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.579291    0.769092   12.083193    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.499332    3.038042   12.118589    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.179385    0.735452   12.186614    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.498438    1.521988   14.278403    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.800459    3.783345   14.254082    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.868597    1.515836   14.284110    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.180770    3.792138   14.252671    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.857060    0.032870   16.450856    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.167729    2.277781   16.406009    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.240105    0.018330   16.449570    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.538209    2.266955   16.407172    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.832815    3.009380   18.515090    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.509929    0.802883   18.643394    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.446338    3.046955   18.519814    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.175194    0.793645   18.619009    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.433552    1.581904   20.882921    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.721755    3.872739   20.559569    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.795476    1.502652   20.776549    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.120588    3.835220   20.598784    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.407943    4.522098    9.788686    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.832274    4.509399   10.073299    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202821    5.309907   12.096474    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.767492    5.284464   12.070760    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.094458    6.043232   14.290507    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.491041    6.064655   14.263317    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.473069    4.560003   16.384616    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.857172    4.548405   16.408818    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.154112    5.315701   18.567074    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.745318    5.341849   18.547862    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124151    6.056216   20.666761    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.405803    6.046232   20.764878    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.551499    0.042830   10.087243    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.723995    2.288939    9.909918    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.102708    3.035474   12.081931    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816896    0.787613   12.103004    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.114338    1.523009   14.251931    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.404013    3.785263   14.291049    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.479507    0.020333   16.414235    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.782553    2.271093   16.415141    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.062480    3.030288   18.527938    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.741732    0.791706   18.639485    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.030114    1.596573   20.811692    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.366398    3.729294   20.546941    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.087538    4.580117    9.971457    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.404598    5.286424   12.165484    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.732322    6.063645   14.265198    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.085060    4.548617   16.423556    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.386441    5.324403   18.535499    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.629779    6.053219   20.701731    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.943035    2.898111   22.566108    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.830369    2.724554    8.132542    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.472419    4.817197   22.491963    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.838134    0.937325    8.119090    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.412067    6.272479    8.191979    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.972917   -0.334539   22.545318    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.760056    4.825455   24.993363    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.157699    1.124757    5.705622    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.569180    5.522740    8.155927    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.862087   -0.011320   22.557887    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.874463    2.641376   22.520339    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.833404    3.264344    8.094608    ( 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 00:54:45 -4523.757948  -3.36
iter:   2 00:55:32 -4524.677465  -3.47  -2.64
iter:   3 00:56:33 -4523.917073  -3.86  -2.13
iter:   4 00:57:30 -4523.724746  -4.49  -2.58
iter:   5 00:58:33 -4523.696913c -5.08  -2.92
iter:   6 00:59:27 -4523.673618c -4.79  -3.06
iter:   7 01:00:18 -4523.671335c -6.19  -2.93
iter:   8 01:01:09 -4523.663893c -5.07  -3.22
iter:   9 01:02:09 -4523.677426c -5.62  -3.41
iter:  10 01:03:00 -4523.667995c -6.10  -3.38
iter:  11 01:03:52 -4523.667109c -6.98  -3.84
iter:  12 01:04:59 -4523.666633c -6.22  -3.87
iter:  13 01:05:52 -4523.667218c -6.61  -3.59
iter:  14 01:06:41 -4523.666302c -6.70  -3.94
iter:  15 01:07:31 -4523.666854c -6.85  -4.35c
iter:  16 01:08:21 -4523.666708c -7.95c -4.33c

Converged after 16 iterations.

Dipole moment: (-15.668595, 16.712021, -0.002274) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +522.557388
Potential:     -546.405005
External:        +0.000000
XC:            -4498.757512
Entropy (-ST):   -0.877731
Local:           -0.622712
--------------------------
Free energy:   -4524.105573
Extrapolated:  -4523.666708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.09730    1.35285
  0   338     -0.02899    1.02717
  0   339      0.10740    0.42511
  0   340      0.12719    0.36263

  1   337     -0.23730    1.78898
  1   338     -0.20991    1.73141
  1   339     -0.14745    1.55076
  1   340     -0.07566    1.25477


Fermi level: -0.02356

No gap

Forces in eV/Ang:
  0 Cu    0.01698    0.00652    0.03157
  1 Cu   -0.01388   -0.00377   -0.03036
  2 Cu    0.00397   -0.01043    0.01833
  3 Cu   -0.01192   -0.01904   -0.01930
  4 Cu    0.00121    0.01280   -0.01643
  5 Cu   -0.01631    0.01474    0.01060
  6 Cu   -0.01916    0.03370    0.00114
  7 Cu   -0.01664    0.01397    0.00611
  8 Cu   -0.00897    0.00178   -0.00887
  9 Cu   -0.00157    0.01849   -0.01987
 10 Cu   -0.00932    0.01265   -0.01122
 11 Cu   -0.00016    0.01426    0.02313
 12 Cu   -0.01787   -0.01099    0.00491
 13 Cu   -0.00947   -0.00084    0.00683
 14 Cu   -0.01262    0.02247    0.00280
 15 Cu    0.00639    0.02287   -0.00768
 16 Cu   -0.00377    0.01791    0.03048
 17 Cu    0.02264   -0.00563   -0.02140
 18 Cu    0.01616   -0.00477    0.01603
 19 Cu   -0.02284    0.00812   -0.00588
 20 Cu    0.00781   -0.00598   -0.01992
 21 Cu    0.02592   -0.03235    0.02421
 22 Cu    0.02783    0.00677    0.00454
 23 Cu    0.00523   -0.00313   -0.02856
 24 Cu   -0.00500   -0.00670    0.01544
 25 Cu   -0.01710    0.01883    0.02096
 26 Cu   -0.00598   -0.00286    0.00269
 27 Cu   -0.00057    0.00735   -0.00598
 28 Cu   -0.00029    0.00983    0.00197
 29 Cu    0.00135    0.00496   -0.00761
 30 Cu    0.00669   -0.01828   -0.00840
 31 Cu    0.00273   -0.00106    0.00704
 32 Cu   -0.00183    0.00851   -0.01062
 33 Cu    0.00036    0.00577    0.00268
 34 Cu    0.01939   -0.00426   -0.01343
 35 Cu   -0.00591   -0.01962   -0.01361
 36 Cu   -0.04932    0.00304    0.00000
 37 Cu   -0.01134    0.01322    0.01976
 38 Cu   -0.00139    0.01293    0.00435
 39 Cu    0.00463   -0.01217    0.01376
 40 Cu   -0.01554    0.00006   -0.01370
 41 Cu   -0.00498    0.00126   -0.00781
 42 Cu   -0.00990    0.00005    0.02218
 43 Cu   -0.00632    0.00595   -0.01341
 44 Cu    0.00058   -0.01508   -0.00960
 45 Cu   -0.01525    0.01135   -0.00590
 46 Cu    0.01501   -0.03634   -0.00317
 47 Cu   -0.01731   -0.04028   -0.01454
 48 Cu    0.01166    0.01565    0.00799
 49 Cu   -0.01323   -0.00084   -0.00159
 50 Cu   -0.01161   -0.01167   -0.00344
 51 Cu   -0.01573   -0.00172   -0.01236
 52 Cu   -0.01227    0.00510    0.00281
 53 Cu   -0.01627    0.02894   -0.02784
 54 Cl    0.01031    0.03470   -0.07204
 55 Cl    0.02392   -0.02316    0.03443
 56 Cl    0.03904   -0.01801    0.01686
 57 Cl   -0.00094   -0.02693   -0.03433
 58 Cl    0.07508   -0.00540    0.08179
 59 Cl   -0.01645    0.02535    0.03218
 60 Cl    0.00315    0.00300   -0.02123
 61 Cl    0.01851   -0.02381    0.00372
 62 Cl    0.00722   -0.02239   -0.02871
 63 Cl    0.01264   -0.01897    0.02324
 64 Cl    0.01544   -0.02806    0.01664
 65 Cl    0.03608    0.02056    0.00640

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.861234   -0.033266    9.969269    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.102829    2.232865   10.163723    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272230    0.062866    9.938073    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.524939    2.337963    9.940531    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.835382    3.033678   12.161187    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.574903    0.773297   12.088682    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.493860    3.044649   12.117993    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.173335    0.739316   12.185149    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.493824    1.521996   14.275949    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.797608    3.784595   14.250894    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.864998    1.517896   14.283465    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.177441    3.792905   14.254259    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.852246    0.033322   16.451666    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.164297    2.278279   16.406105    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.238042    0.020392   16.453286    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.536118    2.270760   16.407048    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.832958    3.014023   18.518163    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.511133    0.806624   18.645207    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.445427    3.048215   18.520967    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.168713    0.797255   18.616723    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.432844    1.578977   20.872002    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.720874    3.872658   20.554745    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.801067    1.509005   20.789741    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.121077    3.833781   20.602457    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.403615    4.530330    9.791771    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.824881    4.517320   10.072096    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.197926    5.311399   12.096681    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.765923    5.286937   12.072645    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.090722    6.044964   14.289928    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.488216    6.063842   14.263534    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.471254    4.557991   16.383202    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.855755    4.551882   16.408356    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.153394    5.317821   18.568707    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.742995    5.343462   18.548437    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124120    6.056182   20.662720    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.409074    6.045405   20.765929    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.544534    0.047876   10.093343    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.719155    2.296038    9.910505    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.098872    3.037217   12.083491    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.813541    0.785458   12.102526    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.108596    1.521588   14.252468    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.401172    3.782666   14.290308    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.476559    0.020663   16.416752    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.778988    2.272632   16.415932    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.060485    3.030971   18.524645    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.740058    0.793858   18.640185    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.036773    1.589463   20.815491    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.361724    3.726100   20.539828    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.083124    4.582955    9.974708    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.401541    5.287035   12.168298    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.729517    6.064663   14.265492    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.081051    4.550432   16.420820    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.383737    5.327418   18.533935    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.626720    6.056519   20.700998    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.959231    2.889376   22.557528    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.846469    2.714222    8.134578    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.481154    4.801668   22.490027    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.847363    0.930686    8.119042    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.423883    6.267783    8.198325    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.986185   -0.331873   22.548026    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.759732    4.825971   24.999097    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.164180    1.114020    5.690844    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.580421    5.509193    8.154220    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.872820   -0.028899   22.559339    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.895078    2.639415   22.526307    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.847783    3.264805    8.093574    ( 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 01:09:44 -4523.770837  -3.15
iter:   2 01:10:36 -4524.756032  -3.44  -2.63
iter:   3 01:11:26 -4523.895087  -3.92  -2.10
iter:   4 01:12:13 -4523.715908  -4.48  -2.63
iter:   5 01:13:02 -4523.702030c -5.45  -3.01
iter:   6 01:13:51 -4523.681056c -5.24  -3.10
iter:   7 01:14:50 -4523.681803c -6.06  -3.18
iter:   8 01:15:56 -4523.676837c -5.01  -3.36
iter:   9 01:17:00 -4523.678900c -5.95  -3.30
iter:  10 01:18:24 -4523.674189c -6.44  -3.63
iter:  11 01:19:27 -4523.674039c -6.73  -3.90
iter:  12 01:20:24 -4523.673640c -5.83  -3.68
iter:  13 01:21:23 -4523.674109c -6.78  -3.64
iter:  14 01:22:15 -4523.673796c -6.83  -4.24c
iter:  15 01:23:13 -4523.673971c -7.18  -4.38c
iter:  16 01:24:10 -4523.673839c -7.40c -4.49c

Converged after 16 iterations.

Dipole moment: (-15.941546, 17.726879, 0.002236) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +522.540703
Potential:     -546.390968
External:        +0.000000
XC:            -4498.762885
Entropy (-ST):   -0.879366
Local:           -0.621005
--------------------------
Free energy:   -4524.113522
Extrapolated:  -4523.673839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.09909    1.35331
  0   338     -0.03037    1.02561
  0   339      0.10484    0.42802
  0   340      0.12315    0.36966

  1   337     -0.23955    1.79002
  1   338     -0.21205    1.73245
  1   339     -0.14795    1.54659
  1   340     -0.07816    1.25856


Fermi level: -0.02525

No gap

Forces in eV/Ang:
  0 Cu   -0.00138    0.01965    0.01429
  1 Cu   -0.03237    0.00459   -0.00217
  2 Cu   -0.00930    0.00743    0.01729
  3 Cu   -0.01003   -0.01342   -0.01877
  4 Cu   -0.00879    0.01296   -0.00269
  5 Cu   -0.02202    0.00645   -0.01711
  6 Cu   -0.00999    0.00464   -0.00435
  7 Cu   -0.00355    0.01798    0.02132
  8 Cu   -0.00451    0.00682   -0.00056
  9 Cu   -0.00162    0.00899   -0.00577
 10 Cu   -0.00980    0.00617   -0.00433
 11 Cu   -0.00400    0.01067    0.01120
 12 Cu   -0.01338   -0.00628   -0.00444
 13 Cu   -0.00942   -0.00133    0.00596
 14 Cu   -0.01177    0.02078   -0.00932
 15 Cu    0.00768    0.01225   -0.00467
 16 Cu   -0.00534    0.01058    0.00901
 17 Cu    0.01876   -0.00412   -0.00442
 18 Cu    0.00435   -0.00059    0.00119
 19 Cu   -0.01049    0.00184   -0.00101
 20 Cu    0.02594    0.00222   -0.00308
 21 Cu    0.03153   -0.03926    0.04539
 22 Cu    0.00241   -0.02630   -0.02112
 23 Cu   -0.00512    0.01794   -0.02586
 24 Cu   -0.00106   -0.02507    0.00658
 25 Cu   -0.01399    0.00100    0.03021
 26 Cu   -0.00014    0.00376    0.00309
 27 Cu   -0.01048    0.00822   -0.00356
 28 Cu    0.00554    0.01200    0.00765
 29 Cu   -0.00233    0.01440   -0.00197
 30 Cu    0.00081   -0.00347    0.00063
 31 Cu   -0.00180   -0.00823    0.01125
 32 Cu   -0.00186    0.00494   -0.00831
 33 Cu   -0.00073    0.00356   -0.00936
 34 Cu    0.00869   -0.01472    0.00425
 35 Cu    0.00749   -0.01121   -0.00819
 36 Cu   -0.01261    0.00901    0.01914
 37 Cu    0.00666    0.00374    0.00714
 38 Cu   -0.00070    0.00098   -0.01201
 39 Cu    0.00457    0.01732    0.01677
 40 Cu   -0.00908    0.00717   -0.00399
 41 Cu   -0.00426    0.01599   -0.00887
 42 Cu   -0.01109    0.01013    0.00131
 43 Cu   -0.00567   -0.00226   -0.02636
 44 Cu    0.00223   -0.01703   -0.01184
 45 Cu   -0.01074    0.00778   -0.00834
 46 Cu   -0.00120   -0.03352   -0.01865
 47 Cu   -0.00301   -0.01468    0.00889
 48 Cu    0.00493   -0.00416   -0.00099
 49 Cu   -0.01493    0.00387   -0.00320
 50 Cu   -0.01544   -0.01406    0.00752
 51 Cu   -0.00760   -0.00163   -0.00736
 52 Cu   -0.00861   -0.00179    0.00266
 53 Cu   -0.00594    0.00319   -0.00677
 54 Cl   -0.00351    0.02835   -0.03683
 55 Cl    0.03488   -0.01310   -0.00943
 56 Cl    0.02953    0.00819   -0.02733
 57 Cl    0.00378   -0.03840   -0.00800
 58 Cl    0.03423   -0.00172    0.03265
 59 Cl   -0.00727   -0.00228    0.00366
 60 Cl    0.00783    0.00072   -0.01979
 61 Cl    0.01184   -0.01983    0.01768
 62 Cl    0.01202   -0.00207   -0.02459
 63 Cl   -0.01143   -0.01058    0.01574
 64 Cl    0.03906   -0.01039    0.02176
 65 Cl    0.02127    0.01574    0.03614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.860803   -0.027021    9.982525    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.098743    2.238471   10.156675    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.265966    0.062219    9.936061    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.522664    2.337277    9.931361    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.835152    3.037421   12.153937    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.567247    0.779930   12.091338    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.488255    3.052545   12.119822    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.167369    0.748118   12.187069    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.488089    1.523869   14.275991    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.796611    3.786740   14.247820    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.859827    1.520353   14.281462    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.173222    3.794981   14.257059    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.846246    0.032839   16.449165    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.158773    2.278112   16.406473    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.236627    0.024397   16.454403    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.535715    2.276693   16.404597    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.834636    3.020425   18.520882    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.516086    0.811110   18.642147    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.445206    3.047548   18.520072    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.160460    0.798961   18.614387    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.435896    1.574579   20.857712    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.724961    3.866711   20.548166    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.806466    1.511178   20.799449    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.123352    3.833137   20.605413    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.402197    4.534453    9.802539    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.817575    4.525357   10.075173    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194095    5.314919   12.098669    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.765547    5.292342   12.076653    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.089366    6.049113   14.290593    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.486121    6.064166   14.262155    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.469706    4.554615   16.380435    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.854508    4.555483   16.409814    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.153546    5.319488   18.568769    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.741240    5.344255   18.544252    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.123186    6.052917   20.662774    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.414942    6.043552   20.758290    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.536979    0.052552   10.110325    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.717595    2.301122    9.920535    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.097680    3.040017   12.084857    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810363    0.785703   12.108874    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.102566    1.521382   14.253078    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.399863    3.782080   14.288603    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.472564    0.022665   16.420792    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.775748    2.273279   16.413022    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.060281    3.029997   18.516398    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.738074    0.794624   18.637137    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.044071    1.576369   20.807719    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.358655    3.719971   20.532461    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.079952    4.585950    9.981641    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.399230    5.288166   12.174537    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.725868    6.065218   14.269936    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.077659    4.553111   16.416094    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.380259    5.329185   18.533399    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.624402    6.057036   20.700629    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.967873    2.893500   22.546395    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.862282    2.706973    8.129404    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.489396    4.787819   22.482853    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.852262    0.910397    8.121030    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.438265    6.266715    8.210474    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.991151   -0.332425   22.545967    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.762997    4.825665   24.990719    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.170787    1.101021    5.689649    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.588095    5.492085    8.151172    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.870659   -0.035794   22.558303    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.918736    2.633168   22.534407    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.863024    3.264785    8.105796    ( 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 01:25:29 -4523.935562  -2.94
iter:   2 01:26:20 -4525.024397  -3.17  -2.56
iter:   3 01:27:39 -4523.709083  -4.17  -1.99
iter:   4 01:28:30 -4523.683089  -4.47  -2.72
iter:   5 01:29:21 -4523.698277c -4.87  -3.16
iter:   6 01:30:20 -4523.689856c -5.65  -3.13
iter:   7 01:31:14 -4523.689867c -5.03  -3.27
iter:   8 01:32:00 -4523.679492c -5.48  -3.18
iter:   9 01:32:43 -4523.681860c -5.76  -3.60
iter:  10 01:33:27 -4523.681131c -5.86  -3.70
iter:  11 01:34:16 -4523.680233c -6.22  -3.63
iter:  12 01:35:07 -4523.680523c -7.13  -3.83
iter:  13 01:36:02 -4523.680674c -6.55  -4.06c
iter:  14 01:37:02 -4523.681129c -6.69  -4.20c
iter:  15 01:37:55 -4523.680746c -7.55c -4.24c

Converged after 15 iterations.

Dipole moment: (-15.185321, 17.668207, 0.006153) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +522.942883
Potential:     -546.679052
External:        +0.000000
XC:            -4498.883293
Entropy (-ST):   -0.878582
Local:           -0.621992
--------------------------
Free energy:   -4524.120036
Extrapolated:  -4523.680746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10119    1.35787
  0   338     -0.02985    1.01777
  0   339      0.10167    0.43522
  0   340      0.12015    0.37556

  1   337     -0.24102    1.79081
  1   338     -0.21429    1.73520
  1   339     -0.14828    1.54407
  1   340     -0.07808    1.25328


Fermi level: -0.02630

No gap

Forces in eV/Ang:
  0 Cu   -0.00681    0.00776   -0.00160
  1 Cu   -0.01286    0.01304   -0.01131
  2 Cu   -0.00892    0.00260    0.00206
  3 Cu   -0.00273   -0.00139   -0.00951
  4 Cu   -0.02262    0.00445    0.03023
  5 Cu   -0.00788   -0.00850   -0.02812
  6 Cu    0.00252   -0.01817   -0.01470
  7 Cu    0.00112    0.00429    0.02543
  8 Cu    0.00386    0.01234    0.00265
  9 Cu   -0.00704    0.00540    0.00474
 10 Cu   -0.00792    0.00495    0.00051
 11 Cu   -0.00151    0.00369   -0.00714
 12 Cu   -0.00169    0.00255   -0.00737
 13 Cu   -0.00121    0.00205    0.00364
 14 Cu   -0.01128    0.00731   -0.01300
 15 Cu    0.00442   -0.00494    0.00003
 16 Cu   -0.00297   -0.00972   -0.01247
 17 Cu    0.00265   -0.00997    0.00505
 18 Cu   -0.00678    0.00473   -0.01032
 19 Cu    0.02155   -0.00491    0.01444
 20 Cu    0.01796    0.01973    0.01805
 21 Cu    0.01453   -0.01621    0.01305
 22 Cu    0.00149   -0.03080   -0.02089
 23 Cu   -0.01496    0.00677    0.00007
 24 Cu   -0.01949   -0.03245   -0.01823
 25 Cu    0.00267   -0.00626    0.00971
 26 Cu    0.00355    0.00800    0.00470
 27 Cu   -0.01880    0.00183    0.00094
 28 Cu   -0.00064    0.00620    0.00529
 29 Cu   -0.00926    0.01837    0.00288
 30 Cu   -0.00733    0.01521    0.00846
 31 Cu   -0.00579   -0.01209    0.00947
 32 Cu   -0.00303    0.00695   -0.01025
 33 Cu    0.00733   -0.01188   -0.00286
 34 Cu    0.01433   -0.01118   -0.02499
 35 Cu   -0.00565   -0.00582    0.01791
 36 Cu    0.00663    0.01593   -0.00409
 37 Cu   -0.00868   -0.01181   -0.01711
 38 Cu   -0.00694   -0.00390   -0.01668
 39 Cu    0.00602    0.03269    0.01574
 40 Cu    0.00641    0.01418    0.00216
 41 Cu   -0.00803    0.02185   -0.00894
 42 Cu   -0.00814    0.01132   -0.01657
 43 Cu   -0.00418    0.00033   -0.02461
 44 Cu   -0.00407   -0.00919   -0.00546
 45 Cu   -0.01112   -0.00150   -0.00893
 46 Cu   -0.02633    0.00841    0.00970
 47 Cu    0.00731   -0.01080    0.01796
 48 Cu    0.00773    0.00856    0.01336
 49 Cu   -0.02024    0.01696   -0.00813
 50 Cu   -0.00830   -0.00879    0.00369
 51 Cu    0.00061   -0.00632    0.00316
 52 Cu   -0.00735    0.00074    0.00038
 53 Cu    0.00787   -0.02165   -0.01971
 54 Cl    0.05683   -0.01851    0.01372
 55 Cl    0.04861   -0.04784    0.03192
 56 Cl    0.03526    0.01573    0.02755
 57 Cl   -0.02607    0.00106   -0.02705
 58 Cl    0.03609   -0.00511    0.00585
 59 Cl   -0.02640    0.01182    0.02215
 60 Cl    0.00890    0.00252   -0.00985
 61 Cl    0.01611   -0.02273    0.01181
 62 Cl    0.02958   -0.00530    0.01525
 63 Cl    0.02700    0.01545    0.01091
 64 Cl   -0.02287   -0.00716   -0.03976
 65 Cl    0.06007   -0.03410   -0.00453

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.860860   -0.022350    9.985399    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.083994    2.246515   10.151461    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.257355    0.066036    9.935317    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.513957    2.338380    9.922767    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.827842    3.043213   12.151670    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.558432    0.784767   12.088767    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.480246    3.057651   12.115466    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.157573    0.755946   12.191124    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.480745    1.526850   14.274835    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.792094    3.789581   14.242344    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.851190    1.523124   14.281591    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.166881    3.796934   14.258788    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.836802    0.032103   16.450368    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.151891    2.278744   16.408674    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.230859    0.030207   16.454442    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.531677    2.281648   16.404217    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.832826    3.027038   18.521601    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.516961    0.815124   18.647514    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.443223    3.052115   18.522468    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.152062    0.802771   18.613224    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.436754    1.575144   20.844918    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.729086    3.860543   20.557103    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.811885    1.513576   20.810762    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.121070    3.837968   20.605450    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.392026    4.538949    9.801901    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.804526    4.536345   10.074366    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.186703    5.318280   12.098883    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.759453    5.296501   12.072381    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.083841    6.052893   14.291032    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.480494    6.066344   14.259011    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.465362    4.554917   16.380162    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.850276    4.558958   16.411845    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.152041    5.327213   18.570278    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.737032    5.343153   18.548686    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.123768    6.050090   20.658533    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.424970    6.041785   20.768413    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.524038    0.058877   10.124687    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.707440    2.306729    9.911024    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.089459    3.041994   12.076847    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.804324    0.789893   12.111007    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.094361    1.523035   14.250494    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.393008    3.783590   14.285459    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.465361    0.025975   16.422732    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.769409    2.275536   16.409331    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.056096    3.028851   18.514263    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.732397    0.798647   18.637604    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.047417    1.561395   20.815260    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.354719    3.713432   20.528285    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.072235    4.589729    9.977351    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.388599    5.290718   12.174847    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.717913    6.064959   14.271198    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.071108    4.555400   16.415295    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.375444    5.332340   18.534202    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.621623    6.061024   20.703048    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.003362    2.870460   22.545966    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.895222    2.689125    8.133301    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.508648    4.771413   22.480297    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.868538    0.899987    8.119470    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.467689    6.262509    8.208336    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.015712   -0.328016   22.555263    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.764257    4.828459   25.006318    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.182260    1.082457    5.665242    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.619660    5.473253    8.148209    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.896229   -0.069428   22.567286    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.954427    2.632483   22.536003    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.892082    3.262969    8.102663    ( 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 01:39:14 -4523.710988  -2.72
iter:   2 01:40:05 -4523.759515  -3.83  -2.84
iter:   3 01:40:56 -4523.696682c -4.66  -2.86
iter:   4 01:42:00 -4523.721513c -4.66  -3.04
iter:   5 01:42:59 -4523.699706c -5.61  -2.73
iter:   6 01:43:50 -4523.678562c -4.67  -3.04
iter:   7 01:44:40 -4523.686806c -5.52  -3.04
iter:   8 01:45:29 -4523.686163c -5.71  -3.34
iter:   9 01:46:18 -4523.688825c -6.10  -3.56
iter:  10 01:47:07 -4523.687857c -6.87  -3.44
iter:  11 01:47:57 -4523.687961c -5.73  -3.59
iter:  12 01:48:46 -4523.687926c -6.46  -3.46
iter:  13 01:49:36 -4523.686926c -5.78  -3.51
iter:  14 01:50:25 -4523.687506c -7.06  -3.91
iter:  15 01:51:14 -4523.687012c -7.67c -4.01c

Converged after 15 iterations.

Dipole moment: (-15.631386, 19.469285, 0.007642) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +522.757924
Potential:     -546.603032
External:        +0.000000
XC:            -4498.783817
Entropy (-ST):   -0.881868
Local:           -0.617154
--------------------------
Free energy:   -4524.127946
Extrapolated:  -4523.687012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10198    1.35701
  0   338     -0.03167    1.02192
  0   339      0.09847    0.44279
  0   340      0.11764    0.38023

  1   337     -0.24304    1.79275
  1   338     -0.21492    1.73439
  1   339     -0.14680    1.53533
  1   340     -0.08199    1.26690


Fermi level: -0.02729

No gap

Forces in eV/Ang:
  0 Cu   -0.01179   -0.00065   -0.00225
  1 Cu   -0.01119    0.02084   -0.00044
  2 Cu   -0.02544    0.00213   -0.00477
  3 Cu    0.00749   -0.00949   -0.00287
  4 Cu   -0.02593    0.00096    0.02349
  5 Cu   -0.00372   -0.00380   -0.02415
  6 Cu    0.00480   -0.01933   -0.01242
  7 Cu    0.00000    0.01164    0.02087
  8 Cu    0.00447    0.01736    0.01028
  9 Cu   -0.01381    0.00683    0.01514
 10 Cu   -0.00777    0.00726    0.01085
 11 Cu    0.00049    0.00224   -0.01204
 12 Cu    0.00584    0.01028   -0.00711
 13 Cu    0.00351    0.00538   -0.00498
 14 Cu   -0.00836   -0.00334   -0.00680
 15 Cu   -0.00238   -0.01440    0.00594
 16 Cu   -0.00271   -0.01714   -0.00909
 17 Cu   -0.00999   -0.01205    0.00984
 18 Cu   -0.01210    0.00842   -0.01389
 19 Cu    0.02699   -0.00999    0.01311
 20 Cu    0.02339    0.00916    0.02825
 21 Cu   -0.00163   -0.00223   -0.01212
 22 Cu   -0.00054   -0.02580   -0.02403
 23 Cu   -0.00665   -0.00301    0.00378
 24 Cu   -0.00661   -0.01968   -0.00592
 25 Cu    0.02426    0.00096    0.00247
 26 Cu   -0.00245    0.01009    0.00648
 27 Cu   -0.02643   -0.00291    0.01448
 28 Cu   -0.01037    0.00331    0.01351
 29 Cu   -0.01307    0.01610    0.01461
 30 Cu   -0.01417    0.02398    0.00802
 31 Cu   -0.00855   -0.00486    0.00400
 32 Cu   -0.00436    0.00239   -0.00405
 33 Cu    0.00807   -0.01469   -0.00263
 34 Cu    0.00323   -0.01451   -0.00149
 35 Cu   -0.00077   -0.01723   -0.01322
 36 Cu    0.02302    0.01651   -0.03128
 37 Cu    0.00820   -0.02089   -0.00587
 38 Cu   -0.00726   -0.00390   -0.00535
 39 Cu    0.00698    0.03299    0.01070
 40 Cu    0.01515    0.01808    0.01545
 41 Cu   -0.00841    0.02212    0.00504
 42 Cu   -0.00615    0.00564   -0.01864
 43 Cu   -0.00233    0.00439   -0.01162
 44 Cu   -0.00142   -0.00462   -0.00355
 45 Cu    0.00921   -0.01185   -0.01081
 46 Cu   -0.01408    0.00221   -0.02169
 47 Cu    0.01678   -0.00268    0.01295
 48 Cu   -0.01680    0.02485    0.01645
 49 Cu   -0.00645    0.01811    0.01103
 50 Cu   -0.00067    0.00105    0.01119
 51 Cu    0.00618   -0.00414    0.00404
 52 Cu    0.00130   -0.00980   -0.00289
 53 Cu    0.02351   -0.02951   -0.00043
 54 Cl    0.00985   -0.01387    0.05350
 55 Cl   -0.00048   -0.03924   -0.00585
 56 Cl    0.01177    0.03188   -0.00611
 57 Cl   -0.02666   -0.00721   -0.03821
 58 Cl    0.01255    0.01922    0.05778
 59 Cl    0.02423   -0.01391    0.00451
 60 Cl    0.00766   -0.00067   -0.02480
 61 Cl    0.01189   -0.00742    0.03948
 62 Cl   -0.01606    0.01082    0.04246
 63 Cl   -0.03521    0.02590    0.00105
 64 Cl   -0.01065    0.01116   -0.05562
 65 Cl    0.00549   -0.02724   -0.04744

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.859023   -0.022490    9.984073    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.083648    2.245098   10.151676    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.257810    0.062558    9.937957    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.516104    2.334404    9.922522    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.827203    3.043427   12.155591    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.559880    0.783967   12.086875    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.481595    3.055059   12.114601    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.159693    0.756135   12.193777    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.483062    1.528481   14.275735    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.792518    3.791731   14.242432    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.852559    1.524427   14.282355    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.169206    3.797682   14.259762    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.838225    0.031597   16.449135    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.153827    2.278236   16.409748    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.230240    0.030739   16.450928    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.533646    2.280425   16.403242    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.832532    3.024681   18.520859    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.517481    0.810973   18.644187    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.444735    3.051953   18.521705    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.156452    0.800766   18.614752    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.439688    1.577364   20.852410    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.732195    3.858817   20.556981    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.811753    1.507857   20.801118    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.120224    3.836420   20.602928    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.393915    4.532318    9.800578    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.809950    4.534005   10.076501    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.189092    5.317936   12.100761    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.757982    5.296007   12.072290    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.084974    6.053743   14.292046    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.481319    6.068961   14.259762    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.466064    4.556482   16.381007    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.850856    4.556985   16.412877    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.152145    5.326939   18.566863    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.739738    5.340913   18.548452    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.125808    6.048657   20.660207    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.421066    6.037922   20.765647    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.528687    0.059783   10.120637    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.710692    2.302858    9.913732    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.090833    3.041464   12.076593    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.806804    0.792004   12.113240    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.097206    1.525365   14.250140    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.393726    3.786754   14.285178    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.465506    0.025705   16.421500    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.770738    2.275838   16.405929    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.058047    3.026021   18.514306    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.732837    0.797438   18.634259    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.044631    1.561593   20.811113    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.357058    3.711342   20.533973    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.075529    4.590606    9.980931    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.388698    5.292403   12.174810    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.718635    6.063551   14.271726    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.072677    4.553677   16.415448    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.375284    5.329689   18.534876    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.624309    6.059322   20.699862    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.995670    2.879390   22.552112    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.890267    2.689690    8.134706    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.507782    4.780995   22.482743    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.860112    0.899743    8.112983    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.465293    6.265330    8.216421    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.006873   -0.328937   22.554762    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.767388    4.827927   24.994000    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.179312    1.085026    5.681415    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.612856    5.477524    8.151421    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.885502   -0.054786   22.567424    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.940697    2.630635   22.528250    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.889316    3.263452    8.101788    ( 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 01:52:32 -4524.197007  -3.32
iter:   2 01:53:21 -4526.985425  -2.82  -2.33
iter:   3 01:54:10 -4524.445853  -3.30  -1.88
iter:   4 01:54:59 -4523.890091  -3.70  -2.38
iter:   5 01:55:47 -4523.819420  -4.55  -2.64
iter:   6 01:56:45 -4523.718044c -4.55  -2.76
iter:   7 01:57:39 -4523.710202c -5.52  -3.02
iter:   8 01:58:29 -4523.689275c -5.33  -3.22
iter:   9 01:59:29 -4523.705634c -6.07  -3.39
iter:  10 02:00:26 -4523.692693c -5.71  -3.34
iter:  11 02:01:16 -4523.690557c -6.34  -3.62
iter:  12 02:02:06 -4523.689989c -7.05  -3.88
iter:  13 02:03:01 -4523.692574c -6.25  -3.86
iter:  14 02:03:50 -4523.692052c -6.64  -3.57
iter:  15 02:04:53 -4523.691235c -7.61c -4.21c

Converged after 15 iterations.

Dipole moment: (-15.332842, 18.487149, 0.010120) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +522.444380
Potential:     -546.300730
External:        +0.000000
XC:            -4498.776811
Entropy (-ST):   -0.878293
Local:           -0.618927
--------------------------
Free energy:   -4524.130381
Extrapolated:  -4523.691235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10161    1.35838
  0   338     -0.03012    1.01759
  0   339      0.09986    0.44036
  0   340      0.11991    0.37538

  1   337     -0.24349    1.79484
  1   338     -0.21473    1.73552
  1   339     -0.14601    1.53492
  1   340     -0.07954    1.25868


Fermi level: -0.02660

No gap

Forces in eV/Ang:
  0 Cu   -0.01852    0.00482   -0.01222
  1 Cu   -0.01118    0.00779    0.02041
  2 Cu   -0.00478    0.00905   -0.00717
  3 Cu   -0.00570    0.02174   -0.02369
  4 Cu   -0.01711   -0.00028    0.00378
  5 Cu    0.00049    0.00158   -0.01182
  6 Cu   -0.00582   -0.00742   -0.00816
  7 Cu   -0.00627    0.00227   -0.00721
  8 Cu   -0.00199    0.00880    0.00277
  9 Cu   -0.01344    0.00258    0.00729
 10 Cu   -0.00784    0.00644    0.00421
 11 Cu   -0.00633    0.00011   -0.01535
 12 Cu    0.00352    0.01107    0.00035
 13 Cu   -0.00255    0.00814   -0.00657
 14 Cu   -0.00687   -0.00399   -0.00062
 15 Cu   -0.00830   -0.00714    0.00302
 16 Cu   -0.00028   -0.01635   -0.01038
 17 Cu   -0.00479   -0.00185    0.00835
 18 Cu   -0.01258   -0.00100   -0.01250
 19 Cu    0.01694   -0.00365    0.00862
 20 Cu    0.00835   -0.00383    0.00479
 21 Cu   -0.01017   -0.00407   -0.00179
 22 Cu   -0.00874   -0.02687   -0.00316
 23 Cu    0.00627    0.00878   -0.00528
 24 Cu   -0.00185    0.00770   -0.00734
 25 Cu   -0.01798   -0.01130    0.01115
 26 Cu   -0.01822    0.00971    0.00241
 27 Cu   -0.00900    0.00504    0.01312
 28 Cu   -0.01513    0.00502    0.00346
 29 Cu   -0.01576    0.01052    0.00536
 30 Cu   -0.01304    0.01658    0.00031
 31 Cu   -0.01195    0.00061   -0.00371
 32 Cu   -0.00561   -0.00566    0.00245
 33 Cu    0.00332   -0.00560   -0.00269
 34 Cu   -0.01262   -0.00046    0.01021
 35 Cu    0.01100    0.00337    0.01913
 36 Cu    0.01799    0.02604    0.05062
 37 Cu    0.00322    0.00893   -0.02726
 38 Cu   -0.00922    0.01018   -0.00629
 39 Cu   -0.01260    0.00894    0.00792
 40 Cu    0.00376    0.01226    0.00809
 41 Cu   -0.01154    0.00990    0.00597
 42 Cu   -0.00477    0.00259   -0.01348
 43 Cu   -0.00535    0.00841    0.00392
 44 Cu   -0.00585    0.00416   -0.00213
 45 Cu   -0.00376   -0.00569   -0.00225
 46 Cu   -0.00242    0.01572    0.00621
 47 Cu    0.00389   -0.00160    0.01058
 48 Cu   -0.01296   -0.00617   -0.00096
 49 Cu   -0.00846    0.02397   -0.00129
 50 Cu   -0.00148    0.01663    0.00087
 51 Cu    0.00007    0.00057    0.00297
 52 Cu    0.00257   -0.00269   -0.00575
 53 Cu    0.01957   -0.02123    0.00540
 54 Cl    0.04350   -0.00517    0.00175
 55 Cl    0.05562   -0.04518    0.00839
 56 Cl    0.01339    0.01243    0.00881
 57 Cl    0.01920   -0.02151    0.00008
 58 Cl   -0.02124   -0.01303   -0.04410
 59 Cl   -0.01419    0.00076   -0.03625
 60 Cl    0.00515   -0.00122   -0.00413
 61 Cl    0.01123   -0.02556    0.01818
 62 Cl    0.03163   -0.03710    0.01639
 63 Cl    0.02420    0.01895   -0.03763
 64 Cl   -0.01895   -0.00425   -0.02579
 65 Cl    0.03722   -0.01044    0.03369

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.855046   -0.017547    9.989578    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.075127    2.252704   10.148200    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.249863    0.063720    9.936524    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.513811    2.333460    9.914047    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.819762    3.046878   12.156812    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.553967    0.787249   12.083802    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.477212    3.055814   12.111309    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.154918    0.763382   12.198200    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.479859    1.533320   14.276459    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.787560    3.795198   14.242424    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.846924    1.528123   14.283308    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.166011    3.799718   14.258997    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.834625    0.033439   16.447427    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.150613    2.279656   16.409491    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.225967    0.033614   16.449873    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.532218    2.281361   16.402913    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.832333    3.024883   18.520229    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.518707    0.810825   18.646075    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.441974    3.053885   18.518913    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.157484    0.800644   18.616333    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.446348    1.577137   20.848562    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.735235    3.853490   20.554394    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.815288    1.502489   20.801942    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.119643    3.836993   20.603802    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.389976    4.531343    9.802907    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.806170    4.539010   10.080306    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.184322    5.322358   12.103326    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.750893    5.299190   12.076484    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.080491    6.057647   14.294353    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.475897    6.073622   14.261349    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.461491    4.560135   16.381294    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.847430    4.557764   16.414538    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.150796    5.329273   18.565923    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.740266    5.338365   18.546874    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.126373    6.044124   20.658675    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.424975    6.033166   20.764785    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.527770    0.068851   10.127925    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.709702    2.304578    9.912623    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.086440    3.043143   12.074620    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.804531    0.798637   12.119024    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.095351    1.529659   14.252273    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.389248    3.791778   14.284516    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.460698    0.028489   16.419358    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.767143    2.278038   16.401129    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.056748    3.024022   18.509594    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.731254    0.796766   18.630585    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.045797    1.554193   20.807956    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.357607    3.705564   20.533320    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.070149    4.595178    9.986913    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.382962    5.298997   12.178167    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.714695    6.064348   14.275190    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.070460    4.554110   16.413688    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.372692    5.329374   18.533459    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.627973    6.054682   20.698638    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.013194    2.875461   22.553501    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.911546    2.672238    8.135127    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.518467    4.778491   22.481757    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.862287    0.886012    8.105073    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.478109    6.263020    8.228085    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.013354   -0.328188   22.556008    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.772040    4.828092   24.981971    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.186442    1.071193    5.689722    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.624096    5.464387    8.154442    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.885841   -0.057900   22.567701    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.952105    2.627640   22.522881    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.909202    3.259471    8.103758    ( 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 02:06:10 -4523.836840  -3.14
iter:   2 02:07:13 -4524.965072  -3.39  -2.58
iter:   3 02:08:07 -4523.901984  -3.88  -2.06
iter:   4 02:08:57 -4523.709959  -4.30  -2.64
iter:   5 02:09:46 -4523.710968c -5.49  -3.23
iter:   6 02:10:35 -4523.697592c -5.53  -3.13
iter:   7 02:11:39 -4523.704951c -5.95  -3.28
iter:   8 02:12:38 -4523.693336c -5.17  -3.36
iter:   9 02:13:45 -4523.697048c -6.26  -3.60
iter:  10 02:14:39 -4523.696697c -6.09  -3.65
iter:  11 02:15:30 -4523.697462c -6.61  -3.60
iter:  12 02:16:27 -4523.697447c -6.40  -3.67
iter:  13 02:17:15 -4523.697499c -7.09  -4.22c
iter:  14 02:18:13 -4523.697245c -7.16  -4.15c
iter:  15 02:19:13 -4523.697321c -7.27  -4.34c
iter:  16 02:20:12 -4523.697212c -8.00c -4.34c

Converged after 16 iterations.

Dipole moment: (-14.943388, 17.859909, 0.009596) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +522.798298
Potential:     -546.587249
External:        +0.000000
XC:            -4498.851452
Entropy (-ST):   -0.877427
Local:           -0.618096
--------------------------
Free energy:   -4524.135926
Extrapolated:  -4523.697212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10119    1.36423
  0   338     -0.02806    1.01611
  0   339      0.09982    0.44658
  0   340      0.12117    0.37689

  1   337     -0.24294    1.79707
  1   338     -0.21272    1.73494
  1   339     -0.14130    1.52433
  1   340     -0.07766    1.25811


Fermi level: -0.02484

No gap

Forces in eV/Ang:
  0 Cu   -0.02101    0.00361   -0.03095
  1 Cu   -0.00309   -0.00434    0.02988
  2 Cu    0.02259    0.00811    0.00237
  3 Cu   -0.00311    0.01598   -0.02065
  4 Cu   -0.00602   -0.00188   -0.00802
  5 Cu    0.00653    0.00673   -0.00151
  6 Cu   -0.00511    0.00718   -0.00026
  7 Cu   -0.01362   -0.00549   -0.01999
  8 Cu   -0.00241    0.00015   -0.00211
  9 Cu   -0.00802    0.00520   -0.00030
 10 Cu    0.00140    0.00742    0.00118
 11 Cu   -0.00705    0.00147   -0.01360
 12 Cu    0.00808    0.00634    0.01775
 13 Cu    0.00174    0.00822   -0.00719
 14 Cu   -0.00185   -0.00615    0.00738
 15 Cu   -0.01078   -0.00493    0.00552
 16 Cu   -0.00231   -0.02046   -0.00559
 17 Cu   -0.00647   -0.01011   -0.00438
 18 Cu   -0.00084   -0.00552   -0.00457
 19 Cu    0.00883   -0.00779   -0.00095
 20 Cu   -0.00600   -0.01450    0.00925
 21 Cu   -0.01103   -0.01064    0.02162
 22 Cu   -0.01226   -0.01949   -0.01151
 23 Cu    0.02061    0.00054   -0.03234
 24 Cu    0.00215    0.01715   -0.00478
 25 Cu   -0.03108   -0.01603    0.01893
 26 Cu   -0.01883    0.00251    0.00069
 27 Cu    0.00244    0.00322    0.00736
 28 Cu   -0.01741    0.00603   -0.00348
 29 Cu   -0.00834    0.00663   -0.00277
 30 Cu   -0.00567    0.01117   -0.00359
 31 Cu   -0.00842    0.00287   -0.01017
 32 Cu   -0.00133   -0.01144    0.00316
 33 Cu    0.00130    0.00307    0.00006
 34 Cu    0.00291   -0.00167    0.01916
 35 Cu    0.00957    0.00606    0.02658
 36 Cu    0.01323    0.02013    0.08039
 37 Cu    0.01037    0.01955   -0.02631
 38 Cu   -0.00354    0.01919   -0.00292
 39 Cu   -0.00709   -0.00821   -0.00244
 40 Cu    0.00072    0.01209   -0.00416
 41 Cu   -0.00898    0.00220    0.00893
 42 Cu    0.00115   -0.00533   -0.00152
 43 Cu   -0.00254    0.01176    0.02234
 44 Cu   -0.00162    0.00422    0.01495
 45 Cu    0.00344   -0.00449    0.00415
 46 Cu    0.00494    0.02641    0.00086
 47 Cu   -0.00243    0.00518    0.01407
 48 Cu   -0.00783   -0.02149   -0.01472
 49 Cu   -0.00421    0.01609   -0.00087
 50 Cu    0.00001    0.02784   -0.00552
 51 Cu   -0.00350    0.00441    0.00628
 52 Cu    0.01122   -0.01040    0.00271
 53 Cu   -0.00030   -0.00842   -0.00705
 54 Cl    0.01011    0.02154   -0.01986
 55 Cl    0.04192   -0.01859    0.01511
 56 Cl   -0.01336    0.00268   -0.00555
 57 Cl    0.03949   -0.02034    0.02255
 58 Cl   -0.04436   -0.02841   -0.06586
 59 Cl   -0.01810   -0.01674   -0.03089
 60 Cl    0.00679   -0.00106   -0.00756
 61 Cl    0.01559   -0.02546    0.01452
 62 Cl    0.02367   -0.06003    0.00326
 63 Cl    0.05920    0.01133   -0.02864
 64 Cl    0.00382   -0.01092    0.00161
 65 Cl    0.03068    0.01736    0.03068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.849971   -0.013253    9.990190    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.065268    2.260540   10.147637    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.243747    0.065301    9.936182    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.510438    2.333355    9.901582    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.810253    3.050410   12.156796    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.548157    0.791531   12.078357    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.472034    3.058288   12.107326    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.146533    0.770909   12.201897    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.476053    1.538974   14.277210    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.781231    3.800429   14.241600    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.840646    1.533764   14.284598    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.161751    3.802540   14.256676    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.831417    0.035631   16.448417    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.147367    2.282353   16.408812    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.220451    0.036309   16.449559    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.529317    2.282227   16.403884    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.830845    3.022674   18.520480    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.519060    0.808109   18.646119    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.439619    3.055871   18.516762    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.159073    0.799261   18.617645    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.453155    1.575054   20.846384    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.737737    3.844966   20.557567    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.817951    1.493357   20.799681    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.121935    3.838524   20.597719    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.385221    4.531667    9.805126    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.798250    4.542536   10.086323    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.176600    5.327065   12.105950    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.743258    5.302929   12.080695    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.073208    6.062849   14.297114    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.469083    6.080039   14.262452    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.455950    4.565576   16.381334    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.842518    4.558982   16.415201    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.149105    5.331109   18.565291    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.740998    5.334940   18.547193    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.128697    6.038227   20.659549    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.431301    6.027930   20.766915    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.524589    0.079489   10.144877    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.709955    2.308083    9.907182    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.081183    3.047578   12.070704    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.802512    0.805850   12.125336    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.093567    1.536443   14.253758    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.382869    3.797713   14.284627    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.455307    0.030549   16.417497    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.762755    2.282441   16.398935    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.055092    3.022036   18.508011    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.730208    0.795434   18.627009    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.047324    1.547919   20.803223    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.357784    3.698839   20.535608    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.063383    4.599355    9.989369    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.375584    5.307525   12.181868    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.710082    6.068523   14.278003    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.067346    4.555037   16.413138    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.371360    5.327114   18.533784    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.631735    6.050027   20.696533    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.032276    2.872020   22.556272    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.936950    2.650592    8.138502    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.529045    4.776674   22.480637    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.869423    0.870456    8.096194    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.492433    6.258208    8.234623    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.021073   -0.329505   22.557798    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.777576    4.829495   24.970026    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.197490    1.053868    5.699810    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.638233    5.443732    8.158602    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.895210   -0.061795   22.567941    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.967161    2.623865   22.514371    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.933265    3.257756    8.102823    ( 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 02:21:33 -4523.824389  -3.00
iter:   2 02:22:22 -4524.716882  -3.46  -2.65
iter:   3 02:23:14 -4523.808366  -4.05  -2.08
iter:   4 02:24:12 -4523.713075  -4.68  -2.80
iter:   5 02:25:14 -4523.712099c -5.63  -3.29
iter:   6 02:26:09 -4523.710257c -4.77  -3.32
iter:   7 02:27:07 -4523.700250c -5.81  -3.09
iter:   8 02:28:03 -4523.703317c -5.83  -3.41
iter:   9 02:28:52 -4523.709711c -5.92  -3.59
iter:  10 02:29:52 -4523.704047c -6.39  -3.54
iter:  11 02:31:03 -4523.705366c -6.29  -3.72
iter:  12 02:32:01 -4523.705397c -6.75  -3.92
iter:  13 02:33:01 -4523.705775c -6.25  -3.73
iter:  14 02:33:57 -4523.704937c -6.66  -3.64
iter:  15 02:35:05 -4523.704810c -7.86c -4.49c

Converged after 15 iterations.

Dipole moment: (-14.987229, 17.156623, 0.009614) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +522.761453
Potential:     -546.533881
External:        +0.000000
XC:            -4498.875789
Entropy (-ST):   -0.876202
Local:           -0.618492
--------------------------
Free energy:   -4524.142911
Extrapolated:  -4523.704810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10095    1.37075
  0   338     -0.02567    1.01291
  0   339      0.09981    0.45270
  0   340      0.12266    0.37770

  1   337     -0.24291    1.80018
  1   338     -0.21105    1.73514
  1   339     -0.13658    1.51350
  1   340     -0.07580    1.25760


Fermi level: -0.02309

No gap

Forces in eV/Ang:
  0 Cu    0.00194   -0.00609   -0.02827
  1 Cu    0.00912   -0.01407    0.01272
  2 Cu    0.02100   -0.00318   -0.01009
  3 Cu    0.00228    0.00872   -0.01099
  4 Cu    0.00268    0.00246   -0.00422
  5 Cu    0.00621    0.01134    0.01865
  6 Cu   -0.00318    0.01529    0.00891
  7 Cu   -0.01456   -0.01109   -0.01523
  8 Cu   -0.00486   -0.00741   -0.00697
  9 Cu   -0.00389    0.00035    0.00004
 10 Cu    0.00661    0.00338    0.00064
 11 Cu   -0.01145    0.00638   -0.00496
 12 Cu    0.00477    0.00461    0.02305
 13 Cu    0.00161    0.00717   -0.00422
 14 Cu    0.00346   -0.00222    0.00894
 15 Cu   -0.01268   -0.00036    0.00536
 16 Cu   -0.00261   -0.01886   -0.00801
 17 Cu   -0.00587   -0.00849   -0.00899
 18 Cu    0.01029   -0.01469   -0.00326
 19 Cu    0.00070   -0.00809   -0.00846
 20 Cu   -0.02604   -0.02728    0.00293
 21 Cu   -0.01459    0.01202    0.00217
 22 Cu   -0.00181    0.01560    0.00018
 23 Cu    0.01433   -0.02702   -0.01339
 24 Cu    0.00290    0.02621   -0.00280
 25 Cu   -0.03577    0.00309    0.00719
 26 Cu   -0.01390   -0.00143    0.00007
 27 Cu    0.01173    0.00798   -0.01023
 28 Cu   -0.01266    0.00659   -0.00883
 29 Cu   -0.00311    0.00223   -0.00865
 30 Cu    0.00124    0.00063   -0.00794
 31 Cu   -0.00116    0.00228   -0.01365
 32 Cu    0.00513   -0.01441   -0.00670
 33 Cu   -0.00222    0.00850    0.00925
 34 Cu    0.00982   -0.00057    0.01312
 35 Cu    0.00044    0.00578    0.02167
 36 Cu   -0.02167   -0.01696    0.00316
 37 Cu    0.00276    0.02241   -0.02006
 38 Cu   -0.00038    0.02048    0.00207
 39 Cu   -0.00280   -0.01312   -0.00197
 40 Cu   -0.01013    0.00736   -0.01055
 41 Cu   -0.00230   -0.00247    0.00748
 42 Cu    0.00787   -0.00513    0.01233
 43 Cu   -0.00051    0.00524    0.02969
 44 Cu    0.00209    0.00715    0.02103
 45 Cu    0.00113    0.00115    0.01000
 46 Cu    0.01139    0.02046    0.01156
 47 Cu    0.00699    0.00786    0.00429
 48 Cu   -0.00705   -0.01131   -0.01999
 49 Cu   -0.00278   -0.00167    0.00856
 50 Cu   -0.00182    0.02798   -0.00592
 51 Cu   -0.00952    0.00768    0.01041
 52 Cu    0.01202   -0.01144    0.00217
 53 Cu   -0.00216    0.00965    0.00736
 54 Cl   -0.00263    0.01502   -0.01331
 55 Cl    0.02101    0.00649    0.02559
 56 Cl   -0.00413   -0.00197   -0.00202
 57 Cl    0.02663   -0.01388    0.02172
 58 Cl   -0.01646   -0.01379    0.00523
 59 Cl   -0.00760   -0.02148   -0.02142
 60 Cl    0.00494   -0.00430   -0.00295
 61 Cl    0.01513   -0.02235    0.00801
 62 Cl    0.01475   -0.06067    0.01408
 63 Cl    0.04600    0.00280   -0.05321
 64 Cl   -0.00372   -0.00696   -0.00663
 65 Cl    0.00902    0.03368    0.01217

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.846339   -0.010558    9.990142    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.058033    2.266251   10.147567    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.240061    0.067123    9.933871    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.507735    2.334575    9.891747    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.802741    3.054085   12.156345    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.543529    0.796614   12.077121    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.467254    3.062156   12.105276    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.137951    0.775961   12.203429    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.471814    1.542403   14.276820    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.775353    3.803994   14.241215    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.836015    1.538256   14.286036    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.156316    3.805432   14.254373    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.828740    0.038255   16.451800    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.144535    2.285282   16.407683    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.216560    0.038311   16.450906    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.524934    2.282964   16.405431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.829462    3.019460   18.519271    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.518205    0.806180   18.646870    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.438355    3.055980   18.514243    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.159480    0.797733   18.617407    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.454926    1.570002   20.843314    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.737380    3.840851   20.558600    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.820419    1.490523   20.800388    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.124506    3.835834   20.593841    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.380969    4.536234    9.806727    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.787178    4.547327   10.091490    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.168554    5.330892   12.107864    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.738070    5.307019   12.082575    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.065662    6.067669   14.298225    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.462916    6.084938   14.262532    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.451318    4.569785   16.380470    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.838390    4.560706   16.414082    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.148347    5.331292   18.564368    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.740579    5.333942   18.548458    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131671    6.033751   20.659792    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.436757    6.024231   20.770553    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.519178    0.085832   10.155124    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.709103    2.313518    9.900708    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.076158    3.052990   12.067939    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.800118    0.810403   12.129497    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.089943    1.542190   14.254112    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.377362    3.801773   14.285664    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.451738    0.031960   16.417553    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.758755    2.286135   16.400762    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.053780    3.021602   18.508712    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.729569    0.794942   18.626055    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.050805    1.545176   20.801272    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.358960    3.694848   20.535598    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.055893    4.602034    9.990048    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.369223    5.313371   12.186541    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.705737    6.075018   14.279933    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.063297    4.557101   16.413890    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.371479    5.324558   18.533921    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.633603    6.047173   20.696258    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.049237    2.867528   22.557473    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.960347    2.633540    8.143270    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.539052    4.773137   22.478351    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.878517    0.857057    8.091600    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.504245    6.252878    8.242115    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.030934   -0.332902   22.558489    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.781836    4.829861   24.963287    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.208777    1.036476    5.704287    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.652226    5.420529    8.163291    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.907918   -0.069709   22.563326    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.982800    2.621403   22.507976    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.953733    3.259763    8.101069    ( 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 02:36:43 -4523.721311  -3.15
iter:   2 02:37:35 -4523.895166  -4.00  -3.00
iter:   3 02:38:31 -4523.752998c -4.82  -2.51
iter:   4 02:39:23 -4523.724316c -5.50  -3.03
iter:   5 02:40:14 -4523.709061c -5.39  -3.13
iter:   6 02:41:05 -4523.718484c -5.55  -3.30
iter:   7 02:42:02 -4523.725106c -5.36  -3.18
iter:   8 02:43:08 -4523.711310c -5.54  -3.22
iter:   9 02:43:59 -4523.711767c -6.46  -3.71
iter:  10 02:44:50 -4523.711014c -5.68  -3.56
iter:  11 02:45:44 -4523.711339c -6.77  -3.81
iter:  12 02:46:51 -4523.711035c -7.08  -3.91
iter:  13 02:48:01 -4523.711778c -6.84  -4.16c
iter:  14 02:48:58 -4523.711220c -6.97  -4.27c
iter:  15 02:49:48 -4523.711100c -7.12  -3.95
iter:  16 02:50:49 -4523.711071c -7.34  -4.16c
iter:  17 02:51:48 -4523.711164c -7.39  -4.62c
iter:  18 02:52:43 -4523.711104c -8.61c -4.70c

Converged after 18 iterations.

Dipole moment: (-15.019507, 16.935088, 0.010149) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +523.513423
Potential:     -547.152995
External:        +0.000000
XC:            -4499.023803
Entropy (-ST):   -0.875356
Local:           -0.610051
--------------------------
Free energy:   -4524.148782
Extrapolated:  -4523.711104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10030    1.37837
  0   338     -0.02314    1.01236
  0   339      0.10135    0.45581
  0   340      0.12386    0.38146

  1   337     -0.24188    1.80267
  1   338     -0.20904    1.73607
  1   339     -0.13195    1.50530
  1   340     -0.07368    1.25903


Fermi level: -0.02067

No gap

Forces in eV/Ang:
  0 Cu    0.00937   -0.00239    0.00030
  1 Cu    0.01274   -0.01028    0.00334
  2 Cu    0.00864   -0.00193   -0.00670
  3 Cu   -0.00057   -0.00114   -0.00070
  4 Cu    0.00489    0.00143   -0.00078
  5 Cu   -0.00202    0.01026    0.01233
  6 Cu   -0.00220    0.01412    0.00550
  7 Cu   -0.00678   -0.00657   -0.00898
  8 Cu   -0.00769   -0.00263   -0.00437
  9 Cu   -0.00224    0.00168    0.00179
 10 Cu    0.00025    0.00265    0.00218
 11 Cu   -0.01050    0.01219    0.00162
 12 Cu   -0.00046    0.00465    0.01191
 13 Cu   -0.00051    0.00359   -0.00408
 14 Cu    0.00295    0.00349    0.00285
 15 Cu   -0.01084    0.00530   -0.00105
 16 Cu    0.00092   -0.01139   -0.00757
 17 Cu   -0.00350   -0.00695   -0.00335
 18 Cu    0.01243   -0.01322    0.00277
 19 Cu   -0.00341   -0.00845   -0.00768
 20 Cu   -0.01275   -0.02585   -0.00520
 21 Cu   -0.00589    0.00265    0.01056
 22 Cu   -0.00279    0.01081   -0.00407
 23 Cu    0.00966   -0.01523   -0.02533
 24 Cu   -0.00289    0.01780    0.00796
 25 Cu   -0.02527    0.00705    0.00617
 26 Cu   -0.00431    0.00327   -0.00427
 27 Cu    0.00389    0.01001   -0.01689
 28 Cu   -0.00688    0.00327   -0.00259
 29 Cu   -0.00108    0.00380   -0.00802
 30 Cu    0.00489   -0.00420   -0.00925
 31 Cu    0.00061    0.00012   -0.00962
 32 Cu    0.00448   -0.01807   -0.00325
 33 Cu   -0.00417    0.00537    0.01394
 34 Cu    0.00742   -0.00210   -0.00111
 35 Cu   -0.00151    0.00216   -0.00216
 36 Cu   -0.01296   -0.01024    0.00342
 37 Cu    0.00076    0.00950   -0.00206
 38 Cu   -0.00215    0.01216   -0.00259
 39 Cu   -0.00598   -0.00623   -0.01506
 40 Cu   -0.01219    0.00746   -0.00597
 41 Cu   -0.00367    0.00087    0.00492
 42 Cu    0.00675   -0.00074    0.01366
 43 Cu    0.00078   -0.00190    0.01521
 44 Cu    0.00198    0.00462    0.01982
 45 Cu    0.00016   -0.00173    0.01549
 46 Cu    0.00303    0.01307    0.00997
 47 Cu    0.00662    0.00712   -0.00341
 48 Cu   -0.00757   -0.00839   -0.00418
 49 Cu   -0.00532   -0.00258    0.00989
 50 Cu   -0.00612    0.01599   -0.00329
 51 Cu   -0.01039    0.00704    0.00791
 52 Cu    0.01209   -0.00582   -0.00028
 53 Cu    0.00359    0.01449   -0.00336
 54 Cl   -0.01121    0.02304   -0.02277
 55 Cl    0.02358   -0.00350    0.02944
 56 Cl    0.00099    0.00305    0.01151
 57 Cl   -0.00575    0.00950    0.00662
 58 Cl   -0.01075   -0.01279   -0.03165
 59 Cl   -0.00731   -0.00748   -0.00652
 60 Cl    0.00611   -0.00099   -0.00402
 61 Cl    0.01719   -0.02714    0.00945
 62 Cl    0.02382   -0.03945    0.00343
 63 Cl    0.02924    0.01400   -0.02826
 64 Cl   -0.01124   -0.01622    0.02505
 65 Cl    0.02352   -0.00212    0.00397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.839806   -0.005712    9.990055    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.045024    2.276521   10.147440    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.233434    0.070397    9.929716    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.502875    2.336768    9.874062    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.789234    3.060694   12.155534    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.535207    0.805753   12.074899    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.458659    3.069109   12.101590    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.122518    0.785045   12.206184    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.464191    1.548569   14.276118    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.764785    3.810403   14.240523    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.827687    1.546332   14.288622    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.146542    3.810631   14.250231    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.823926    0.042974   16.457884    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.139442    2.290549   16.405654    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.209563    0.041911   16.453329    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.517053    2.284291   16.408214    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.826975    3.013682   18.517097    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.516667    0.802711   18.648221    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.436082    3.056174   18.509713    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.160212    0.794985   18.616978    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.458110    1.560917   20.837795    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.736739    3.833452   20.560459    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.824856    1.485427   20.801658    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.129129    3.830996   20.586868    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.373322    4.544445    9.809604    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.767270    4.555943   10.100781    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.154087    5.337772   12.111307    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.728742    5.314373   12.085955    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.052093    6.076335   14.300222    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.451825    6.093747   14.262676    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.442989    4.577355   16.378917    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.830967    4.563805   16.412071    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.146984    5.331621   18.562709    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.739826    5.332147   18.550732    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.137017    6.025704   20.660228    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.446567    6.017579   20.777095    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.509450    0.097236   10.173550    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.707571    2.323292    9.889066    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.067124    3.062722   12.062968    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.795813    0.818591   12.136978    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.083427    1.552523   14.254748    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.367460    3.809075   14.287527    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.445320    0.034497   16.417653    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.751563    2.292777   16.404049    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.051421    3.020821   18.509971    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.728420    0.794057   18.624341    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.057065    1.540243   20.797764    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.361075    3.687674   20.535580    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.042425    4.606851    9.991270    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.357785    5.323883   12.194945    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.697924    6.086697   14.283403    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.056018    4.560814   16.415242    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.371693    5.319962   18.534166    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.636963    6.042043   20.695764    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.079735    2.859451   22.559631    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.002416    2.602878    8.151842    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.557046    4.766776   22.474240    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.894870    0.832964    8.083339    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.525485    6.243294    8.255586    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.048665   -0.339010   22.559731    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.789498    4.830518   24.951171    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.229072    1.005203    5.712337    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.677389    5.378808    8.171723    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.930770   -0.083940   22.555028    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.010920    2.616975   22.496477    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.990537    3.263370    8.097916    ( 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 02:54:17 -4523.771963  -2.64
iter:   2 02:55:15 -4524.401985  -3.45  -2.70
iter:   3 02:56:12 -4523.864597  -4.15  -2.21
iter:   4 02:57:10 -4523.747414  -4.71  -2.71
iter:   5 02:58:17 -4523.741362c -5.73  -2.95
iter:   6 02:59:06 -4523.731802c -4.78  -2.96
iter:   7 03:00:06 -4523.729863c -5.70  -2.86
iter:   8 03:01:05 -4523.709969c -4.77  -3.13
iter:   9 03:02:03 -4523.710978c -5.56  -3.12
iter:  10 03:02:58 -4523.715421c -5.83  -3.47
iter:  11 03:03:54 -4523.717267c -6.50  -3.34
iter:  12 03:04:45 -4523.712847c -5.68  -3.33
iter:  13 03:05:43 -4523.715163c -5.63  -3.43
iter:  14 03:06:34 -4523.713917c -6.17  -3.89
iter:  15 03:07:24 -4523.714011c -6.53  -3.72
iter:  16 03:08:15 -4523.713377c -6.76  -3.82
iter:  17 03:09:07 -4523.713888c -6.78  -4.02c
iter:  18 03:10:03 -4523.713806c -7.77c -4.46c

Converged after 18 iterations.

Dipole moment: (-14.837250, 16.483259, 0.010126) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +524.698476
Potential:     -548.097621
External:        +0.000000
XC:            -4499.276119
Entropy (-ST):   -0.873364
Local:           -0.601861
--------------------------
Free energy:   -4524.150488
Extrapolated:  -4523.713806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.09940    1.39096
  0   338     -0.01900    1.01093
  0   339      0.10401    0.46001
  0   340      0.12586    0.38721

  1   337     -0.24040    1.80684
  1   338     -0.20608    1.73811
  1   339     -0.12392    1.48959
  1   340     -0.07078    1.26346


Fermi level: -0.01682

No gap

Forces in eV/Ang:
  0 Cu    0.03131    0.00114    0.04859
  1 Cu    0.02502   -0.00355   -0.02375
  2 Cu   -0.01902   -0.00396   -0.00305
  3 Cu    0.00918   -0.02714    0.03234
  4 Cu    0.01240   -0.00033    0.00725
  5 Cu   -0.01677    0.00615    0.00582
  6 Cu    0.00293    0.01071    0.00369
  7 Cu    0.00993   -0.00026    0.00201
  8 Cu   -0.01078    0.00413    0.00096
  9 Cu    0.00311    0.00214    0.00645
 10 Cu   -0.00861   -0.00074    0.00628
 11 Cu   -0.00625    0.02019    0.01512
 12 Cu   -0.00766    0.00228   -0.00681
 13 Cu   -0.00279   -0.00321   -0.00414
 14 Cu    0.00434    0.01205   -0.00771
 15 Cu   -0.00547    0.01510   -0.01121
 16 Cu    0.00712    0.00380   -0.00387
 17 Cu    0.00113   -0.00417    0.00479
 18 Cu    0.01556   -0.01118    0.01392
 19 Cu   -0.01096   -0.00882   -0.00565
 20 Cu    0.01111   -0.02518   -0.01983
 21 Cu    0.00749   -0.01088    0.02601
 22 Cu   -0.00345    0.01076   -0.01086
 23 Cu   -0.00328    0.00560   -0.04504
 24 Cu   -0.00186   -0.00399    0.03313
 25 Cu    0.00317    0.02060   -0.00633
 26 Cu    0.01709    0.00868   -0.01233
 27 Cu   -0.00811    0.00996   -0.02725
 28 Cu    0.00521   -0.00562    0.01045
 29 Cu    0.00673    0.00270   -0.00714
 30 Cu    0.01434   -0.01450   -0.01122
 31 Cu    0.00559   -0.00530   -0.00395
 32 Cu    0.00500   -0.02533    0.00319
 33 Cu   -0.00692    0.00259    0.02038
 34 Cu    0.00280   -0.00113   -0.02956
 35 Cu   -0.00480   -0.00632   -0.04962
 36 Cu    0.00781   -0.00765   -0.01683
 37 Cu    0.00657   -0.01898    0.04635
 38 Cu   -0.00243   -0.00725   -0.00360
 39 Cu   -0.00736    0.00512   -0.04184
 40 Cu   -0.01401    0.00585    0.00205
 41 Cu   -0.00307    0.00401    0.00153
 42 Cu    0.00650    0.00570    0.01741
 43 Cu    0.00522   -0.01632   -0.00968
 44 Cu    0.00383    0.00357    0.01683
 45 Cu   -0.00118   -0.00606    0.02540
 46 Cu   -0.01411    0.00381    0.01169
 47 Cu    0.01130    0.00711   -0.01759
 48 Cu   -0.01135    0.00006    0.01730
 49 Cu   -0.00611   -0.01081    0.01066
 50 Cu   -0.01132   -0.00826    0.00406
 51 Cu   -0.01049    0.00599    0.00437
 52 Cu    0.01087    0.00290   -0.00407
 53 Cu    0.01343    0.02432   -0.01941
 54 Cl   -0.03459    0.01281   -0.04599
 55 Cl   -0.03998    0.00688    0.02216
 56 Cl    0.02494   -0.00434    0.04596
 57 Cl   -0.06893    0.04549   -0.03891
 58 Cl    0.02416    0.00969   -0.04274
 59 Cl    0.00838    0.01564    0.03531
 60 Cl    0.00131   -0.00211   -0.00462
 61 Cl    0.01410   -0.02320    0.01151
 62 Cl   -0.01794    0.00795   -0.00477
 63 Cl   -0.01108    0.02899    0.01386
 64 Cl   -0.03173   -0.03119    0.07657
 65 Cl    0.00155   -0.01221   -0.06254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.843494   -0.008448    9.990104    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.052368    2.270724   10.147512    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.237175    0.068549    9.932061    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.505619    2.335530    9.884045    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.796859    3.056963   12.155992    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.539905    0.800594   12.076153    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.463511    3.065184   12.103671    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.131230    0.779917   12.204629    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.468494    1.545088   14.276514    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.770750    3.806785   14.240914    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.832388    1.541773   14.287162    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.152059    3.807696   14.252569    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.826644    0.040311   16.454450    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.142317    2.287576   16.406799    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.213513    0.039879   16.451961    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.521502    2.283542   16.406643    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.828379    3.016944   18.518324    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.517535    0.804669   18.647458    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.437365    3.056064   18.512270    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.159799    0.796536   18.617220    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.456313    1.566045   20.840910    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.737101    3.837629   20.559410    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.822351    1.488304   20.800941    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.126519    3.833727   20.590804    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.377638    4.539810    9.807980    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.778508    4.551079   10.095537    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.162254    5.333888   12.109364    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.734008    5.310222   12.084047    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.059752    6.071443   14.299095    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.458086    6.088774   14.262595    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.447690    4.573082   16.379793    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.835157    4.562056   16.413206    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.147753    5.331436   18.563645    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.740251    5.333160   18.549448    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133999    6.030247   20.659982    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.441029    6.021334   20.773402    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514941    0.090799   10.163149    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.708435    2.317775    9.895638    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.072224    3.057228   12.065774    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798243    0.813969   12.132755    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.087105    1.546690   14.254389    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.373049    3.804953   14.286475    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.448943    0.033065   16.417596    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.755623    2.289028   16.402194    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.052753    3.021262   18.509260    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.729068    0.794557   18.625308    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.053531    1.543028   20.799744    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.359881    3.691724   20.535590    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.050027    4.604132    9.990580    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.364241    5.317949   12.190201    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.702334    6.080104   14.281444    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.060127    4.558719   16.414479    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.371572    5.322556   18.534027    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.635066    6.044939   20.696043    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.062519    2.864010   22.558413    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.978669    2.620186    8.147003    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.546889    4.770366   22.476560    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.885639    0.846564    8.088002    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.513495    6.248704    8.247982    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.038656   -0.335562   22.559030    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.785173    4.830147   24.958010    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.217616    1.022856    5.707793    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.663185    5.402359    8.166963    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.917871   -0.075907   22.559712    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.995047    2.619474   22.502968    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.969762    3.261334    8.099696    ( 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 03:11:19 -4523.860187  -3.12
iter:   2 03:12:05 -4525.278293  -3.24  -2.55
iter:   3 03:12:51 -4524.021983  -3.83  -2.03
iter:   4 03:13:39 -4523.755319  -4.19  -2.58
iter:   5 03:14:28 -4523.746837c -4.97  -3.03
iter:   6 03:15:17 -4523.710286c -4.94  -2.92
iter:   7 03:16:06 -4523.711316c -6.13  -3.13
iter:   8 03:16:54 -4523.713335c -5.28  -3.29
iter:   9 03:17:37 -4523.720369c -5.81  -3.51
iter:  10 03:18:20 -4523.715003c -6.37  -3.44
iter:  11 03:19:02 -4523.714783c -7.36  -3.83
iter:  12 03:20:02 -4523.714004c -6.61  -3.88
iter:  13 03:21:11 -4523.713838c -6.34  -3.67
iter:  14 03:22:25 -4523.713824c -7.25  -4.18c
iter:  15 03:23:28 -4523.713523c -7.20  -4.16c
iter:  16 03:24:25 -4523.714048c -7.78c -4.49c

Converged after 16 iterations.

Dipole moment: (-14.977086, 16.747591, 0.009464) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +523.984625
Potential:     -547.514588
External:        +0.000000
XC:            -4499.122769
Entropy (-ST):   -0.873969
Local:           -0.624331
--------------------------
Free energy:   -4524.151032
Extrapolated:  -4523.714048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.09969    1.38315
  0   338     -0.02115    1.01105
  0   339      0.10276    0.45695
  0   340      0.12497    0.38339

  1   337     -0.24135    1.80480
  1   338     -0.20787    1.73735
  1   339     -0.12845    1.49871
  1   340     -0.07241    1.26115


Fermi level: -0.01894

No gap

Forces in eV/Ang:
  0 Cu    0.01567    0.00219    0.02150
  1 Cu    0.01437   -0.00630   -0.00618
  2 Cu   -0.00335   -0.00114   -0.00532
  3 Cu   -0.00242   -0.00965    0.00703
  4 Cu    0.00530    0.00225    0.00353
  5 Cu   -0.01073    0.01124    0.00908
  6 Cu   -0.00308    0.01548    0.00422
  7 Cu   -0.00337   -0.00076   -0.00284
  8 Cu   -0.01155    0.00332   -0.00146
  9 Cu   -0.00347    0.00367    0.00461
 10 Cu   -0.00646    0.00453    0.00485
 11 Cu   -0.01148    0.01760    0.00802
 12 Cu   -0.00532    0.00475    0.00545
 13 Cu   -0.00359    0.00235   -0.00424
 14 Cu    0.00128    0.00764    0.00019
 15 Cu   -0.01047    0.01114   -0.00416
 16 Cu    0.00337   -0.00556   -0.00684
 17 Cu   -0.00205   -0.00644    0.00047
 18 Cu    0.01329   -0.01233    0.00791
 19 Cu   -0.00644   -0.00950   -0.00660
 20 Cu   -0.00281   -0.02722   -0.01245
 21 Cu    0.00074   -0.00456    0.01647
 22 Cu   -0.00243    0.00867   -0.00648
 23 Cu    0.00641   -0.00785   -0.03506
 24 Cu   -0.00697    0.01322    0.01673
 25 Cu   -0.01884    0.01419    0.00426
 26 Cu   -0.00015    0.00847   -0.00678
 27 Cu   -0.00534    0.01246   -0.02196
 28 Cu   -0.00540    0.00175    0.00515
 29 Cu   -0.00149    0.00548   -0.00568
 30 Cu    0.00633   -0.00705   -0.00922
 31 Cu    0.00073   -0.00101   -0.00641
 32 Cu    0.00363   -0.02140   -0.00140
 33 Cu   -0.00633    0.00344    0.01764
 34 Cu    0.00768   -0.00511   -0.01228
 35 Cu   -0.00176   -0.00282   -0.02015
 36 Cu   -0.00790   -0.00489    0.00146
 37 Cu   -0.00147    0.00062    0.01325
 38 Cu   -0.00706    0.00667   -0.00391
 39 Cu   -0.00921    0.00063   -0.02316
 40 Cu   -0.01613    0.01005   -0.00242
 41 Cu   -0.00702    0.00352    0.00573
 42 Cu    0.00436    0.00234    0.01707
 43 Cu    0.00035   -0.00570    0.00529
 44 Cu    0.00197    0.00322    0.02041
 45 Cu   -0.00108   -0.00454    0.02096
 46 Cu   -0.00321    0.00717    0.00964
 47 Cu    0.00650    0.00610   -0.01078
 48 Cu   -0.01172   -0.00228    0.00714
 49 Cu   -0.00783   -0.00168    0.01236
 50 Cu   -0.01055    0.00877    0.00049
 51 Cu   -0.01273    0.00775    0.00752
 52 Cu    0.01238   -0.00218   -0.00104
 53 Cu    0.00696    0.01886   -0.01127
 54 Cl   -0.01474    0.02718   -0.02766
 55 Cl    0.02192   -0.01059    0.03395
 56 Cl   -0.00153    0.00962    0.01989
 57 Cl   -0.02867    0.02888   -0.00462
 58 Cl   -0.00535   -0.01049   -0.04551
 59 Cl   -0.00440   -0.00261    0.00457
 60 Cl    0.00908    0.00011   -0.00127
 61 Cl    0.02162   -0.02754    0.00369
 62 Cl    0.02956   -0.02319    0.00153
 63 Cl    0.01292    0.02559   -0.01800
 64 Cl   -0.01552   -0.02411    0.04088
 65 Cl    0.03001   -0.02760   -0.00929

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.841769   -0.007169    9.990081    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.048933    2.273435   10.147478    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.235425    0.069413    9.930964    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.504335    2.336109    9.879376    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.793293    3.058708   12.155778    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.537708    0.803007   12.075567    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.461242    3.067020   12.102698    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.127155    0.782315   12.205356    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.466481    1.546716   14.276328    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.767960    3.808477   14.240731    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.830189    1.543905   14.287845    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.149479    3.809069   14.251475    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.825373    0.041556   16.456056    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.140972    2.288966   16.406264    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.211666    0.040829   16.452601    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.519421    2.283893   16.407378    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.827723    3.015419   18.517750    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.517129    0.803753   18.647815    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.436765    3.056116   18.511074    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.159992    0.795811   18.617107    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.457153    1.563646   20.839453    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.736932    3.835676   20.559900    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.823523    1.486958   20.801276    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.127740    3.832449   20.588964    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.375619    4.541978    9.808739    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.773252    4.553354   10.097990    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.158434    5.335705   12.110272    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731545    5.312163   12.084940    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.056170    6.073731   14.299622    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.455158    6.091100   14.262633    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.445492    4.575080   16.379383    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.833197    4.562874   16.412675    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.147393    5.331522   18.563207    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.740052    5.332686   18.550048    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.135411    6.028122   20.660097    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.443619    6.019578   20.775130    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.512373    0.093809   10.168013    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.708031    2.320355    9.892564    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.069839    3.059797   12.064462    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.797107    0.816131   12.134730    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.085385    1.549418   14.254557    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.370435    3.806881   14.286967    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.447248    0.033735   16.417623    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.753724    2.290781   16.403061    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.052130    3.021056   18.509593    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.728765    0.794323   18.624856    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.055184    1.541725   20.798818    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.360439    3.689830   20.535586    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.046472    4.605404    9.990903    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.361222    5.320724   12.192420    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.700272    6.083188   14.282361    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.058205    4.559699   16.414836    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.371628    5.321343   18.534092    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.635953    6.043585   20.695913    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.070571    2.861878   22.558983    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.989775    2.612091    8.149266    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.551639    4.768687   22.475475    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.889956    0.840204    8.085821    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.519103    6.246174    8.251538    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.043337   -0.337174   22.559358    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.787196    4.830320   24.954811    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.222974    1.014600    5.709918    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.669828    5.391345    8.169189    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.923904   -0.079664   22.557521    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.002470    2.618305   22.499932    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.979478    3.262286    8.098864    ( 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 03:25:43 -4523.764793  -3.76
iter:   2 03:26:33 -4524.619066  -3.42  -2.64
iter:   3 03:27:37 -4524.065699  -3.66  -2.23
iter:   4 03:28:33 -4523.784565  -4.32  -2.52
iter:   5 03:29:32 -4523.749452c -5.10  -2.96
iter:   6 03:30:33 -4523.717623c -5.26  -3.14
iter:   7 03:31:32 -4523.724210c -6.39  -3.67
iter:   8 03:32:24 -4523.711330c -5.71  -3.51
iter:   9 03:33:15 -4523.713198c -6.82  -3.83
iter:  10 03:34:24 -4523.713309c -7.49c -3.89
iter:  11 03:35:25 -4523.714722c -7.01  -4.07c
iter:  12 03:36:31 -4523.713700c -6.77  -3.86
iter:  13 03:37:32 -4523.714329c -7.21  -3.98
iter:  14 03:38:44 -4523.714260c -7.24  -4.28c
iter:  15 03:40:00 -4523.714415c -8.06c -4.79c

Converged after 15 iterations.

Dipole moment: (-14.923561, 16.626878, 0.012150) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +524.285510
Potential:     -547.760390
External:        +0.000000
XC:            -4499.193890
Entropy (-ST):   -0.873744
Local:           -0.608773
--------------------------
Free energy:   -4524.151288
Extrapolated:  -4523.714415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.09967    1.38704
  0   338     -0.02023    1.01112
  0   339      0.10331    0.45828
  0   340      0.12530    0.38524

  1   337     -0.24123    1.80620
  1   338     -0.20721    1.73796
  1   339     -0.12636    1.49432
  1   340     -0.07152    1.26134


Fermi level: -0.01801

No gap

Forces in eV/Ang:
  0 Cu    0.02492    0.00033    0.03432
  1 Cu    0.02113   -0.00672   -0.01403
  2 Cu   -0.01109   -0.00351   -0.00317
  3 Cu    0.00554   -0.01863    0.02105
  4 Cu    0.01139   -0.00006    0.00466
  5 Cu   -0.01318    0.00755    0.00660
  6 Cu    0.00115    0.01186    0.00267
  7 Cu    0.00545   -0.00151   -0.00291
  8 Cu   -0.00967    0.00322   -0.00215
  9 Cu    0.00131    0.00196    0.00348
 10 Cu   -0.00592    0.00072    0.00366
 11 Cu   -0.00709    0.01782    0.01008
 12 Cu   -0.00548    0.00257   -0.00271
 13 Cu   -0.00238   -0.00081   -0.00560
 14 Cu    0.00388    0.00910   -0.00531
 15 Cu   -0.00674    0.01324   -0.01122
 16 Cu    0.00520   -0.00029   -0.00549
 17 Cu   -0.00013   -0.00437    0.00193
 18 Cu    0.01429   -0.01144    0.01031
 19 Cu   -0.00818   -0.00888   -0.00697
 20 Cu    0.00337   -0.02464   -0.01500
 21 Cu    0.00377   -0.00773    0.02085
 22 Cu   -0.00222    0.01075   -0.00850
 23 Cu    0.00132   -0.00162   -0.03922
 24 Cu   -0.00403    0.00398    0.02570
 25 Cu   -0.00596    0.01654   -0.00125
 26 Cu    0.00958    0.00726   -0.01207
 27 Cu   -0.00514    0.00948   -0.02500
 28 Cu    0.00121   -0.00348    0.00625
 29 Cu    0.00439    0.00274   -0.00877
 30 Cu    0.01173   -0.01149   -0.01271
 31 Cu    0.00400   -0.00390   -0.00651
 32 Cu    0.00459   -0.02420    0.00065
 33 Cu   -0.00664    0.00298    0.01798
 34 Cu    0.00465   -0.00170   -0.02023
 35 Cu   -0.00459   -0.00319   -0.03494
 36 Cu    0.00167   -0.00649   -0.00936
 37 Cu    0.00202   -0.01205    0.03086
 38 Cu   -0.00384   -0.00205   -0.00341
 39 Cu   -0.00721    0.00127   -0.03445
 40 Cu   -0.01410    0.00684   -0.00259
 41 Cu   -0.00368    0.00273    0.00124
 42 Cu    0.00632    0.00336    0.01403
 43 Cu    0.00381   -0.01145   -0.00420
 44 Cu    0.00365    0.00343    0.01787
 45 Cu   -0.00178   -0.00538    0.02285
 46 Cu   -0.00976    0.00595    0.01125
 47 Cu    0.00899    0.00790   -0.01387
 48 Cu   -0.00906   -0.00145    0.01173
 49 Cu   -0.00489   -0.00682    0.00828
 50 Cu   -0.00932   -0.00113    0.00034
 51 Cu   -0.01043    0.00639    0.00379
 52 Cu    0.01192    0.00106   -0.00338
 53 Cu    0.01015    0.02218   -0.01524
 54 Cl   -0.02463    0.01895   -0.03510
 55 Cl   -0.00736   -0.00497    0.02470
 56 Cl    0.01274    0.00184    0.03518
 57 Cl   -0.04597    0.03667   -0.02008
 58 Cl    0.01017    0.00023   -0.04159
 59 Cl    0.00336    0.00704    0.02211
 60 Cl    0.00549   -0.00182    0.00043
 61 Cl    0.01655   -0.02400    0.01263
 62 Cl    0.00478   -0.00768   -0.00077
 63 Cl   -0.00084    0.03101   -0.00318
 64 Cl   -0.02401   -0.02844    0.05883
 65 Cl    0.01569   -0.01936   -0.03710

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.844401   -0.007328    9.991489    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.053144    2.270957   10.146432    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.236150    0.068115    9.930593    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.506190    2.334398    9.882441    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.796457    3.057737   12.155996    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.537976    0.802901   12.077063    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.462490    3.067599   12.104090    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.129433    0.780937   12.204086    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.466617    1.546031   14.276237    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.769450    3.807862   14.241578    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.831063    1.542970   14.287532    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.149826    3.810129   14.252457    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.826089    0.041402   16.455499    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.141511    2.288523   16.405633    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.213309    0.040843   16.452075    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.519741    2.284652   16.406147    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.828773    3.015078   18.517242    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.517552    0.803512   18.646814    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.438723    3.054201   18.511986    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.159705    0.794879   18.616410    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.456216    1.561320   20.838728    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.737057    3.836827   20.559862    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.822846    1.488531   20.799982    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.128396    3.831307   20.586823    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.377164    4.542026    9.811428    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.774706    4.553615   10.097058    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.160682    5.335529   12.109090    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.733139    5.312318   12.082988    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.057808    6.072730   14.299521    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.456941    6.090311   14.261673    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.447560    4.573211   16.378134    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.834573    4.562126   16.411977    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.148428    5.328645   18.562948    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.739868    5.333042   18.550910    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.135030    6.028457   20.660099    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.442299    6.020581   20.771226    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.513446    0.091084   10.166298    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.709340    2.318733    9.897256    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.071172    3.059501   12.065501    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.796918    0.814631   12.131859    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.085156    1.549011   14.254150    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.371700    3.806309   14.287201    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.449056    0.033567   16.419131    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.755211    2.289098   16.403305    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.053028    3.021734   18.511105    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.729167    0.793637   18.626708    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.054281    1.543196   20.798915    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.361441    3.692072   20.535274    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.047427    4.604018    9.991513    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.362595    5.319181   12.192482    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.700735    6.082739   14.282143    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.058327    4.560006   16.415078    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.373170    5.321321   18.533559    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.636905    6.045670   20.695001    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.062187    2.866690   22.556111    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.984060    2.617281    8.149971    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.549552    4.769878   22.478610    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.883841    0.843830    8.086304    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.515021    6.246979    8.246888    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.037922   -0.336341   22.558729    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.787909    4.829571   24.950266    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.221432    1.015850    5.716130    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.666571    5.393534    8.168718    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.919701   -0.071471   22.555735    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.994977    2.615587   22.505422    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.976398    3.261357    8.099198    ( 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 03:41:19 -4523.795853  -3.87
iter:   2 03:42:17 -4524.769721  -3.45  -2.64
iter:   3 03:43:13 -4524.000614  -3.81  -2.14
iter:   4 03:44:09 -4523.758839  -4.29  -2.56
iter:   5 03:45:09 -4523.741726c -5.04  -3.07
iter:   6 03:46:09 -4523.716868c -5.26  -3.08
iter:   7 03:47:04 -4523.716608c -6.19  -3.49
iter:   8 03:47:58 -4523.717550c -5.59  -3.69
iter:   9 03:48:47 -4523.717228c -6.35  -3.65
iter:  10 03:49:37 -4523.716680c -7.35  -3.98
iter:  11 03:50:26 -4523.716686c -7.36  -4.06c
iter:  12 03:51:15 -4523.715310c -6.60  -4.12c
iter:  13 03:52:04 -4523.715885c -7.29  -4.15c
iter:  14 03:52:53 -4523.716242c -7.17  -4.45c
iter:  15 03:53:43 -4523.716224c -7.73c -4.65c

Converged after 15 iterations.

Dipole moment: (-14.871570, 16.234900, 0.009053) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +523.960534
Potential:     -547.484348
External:        +0.000000
XC:            -4499.134427
Entropy (-ST):   -0.874454
Local:           -0.620756
--------------------------
Free energy:   -4524.153452
Extrapolated:  -4523.716224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10049    1.38800
  0   338     -0.02079    1.01093
  0   339      0.10300    0.45727
  0   340      0.12366    0.38850

  1   337     -0.24087    1.80453
  1   338     -0.20712    1.73641
  1   339     -0.12812    1.49872
  1   340     -0.07155    1.25873


Fermi level: -0.01860

No gap

Forces in eV/Ang:
  0 Cu    0.00733    0.00815    0.00242
  1 Cu    0.00216    0.00077    0.01024
  2 Cu   -0.00123    0.00241   -0.00828
  3 Cu   -0.00009   -0.00570    0.01269
  4 Cu    0.00482    0.00159   -0.00066
  5 Cu   -0.00839    0.00729    0.00233
  6 Cu   -0.00216    0.00809    0.00609
  7 Cu   -0.00175    0.00344    0.00697
  8 Cu   -0.00810    0.00436   -0.00163
  9 Cu   -0.00213    0.00302   -0.00059
 10 Cu   -0.00568    0.00252    0.00247
 11 Cu   -0.00494    0.01164    0.00422
 12 Cu   -0.00613    0.00234   -0.00043
 13 Cu   -0.00012   -0.00110   -0.00076
 14 Cu    0.00192    0.00176   -0.00043
 15 Cu   -0.00649    0.00921   -0.00107
 16 Cu   -0.00004   -0.00330   -0.00739
 17 Cu   -0.00563   -0.00109   -0.00067
 18 Cu    0.01069   -0.00949    0.00075
 19 Cu   -0.00625   -0.00630   -0.00500
 20 Cu   -0.01019   -0.00421    0.00185
 21 Cu   -0.00214   -0.00067    0.00384
 22 Cu    0.00222    0.00709    0.00179
 23 Cu   -0.00330   -0.02165    0.01212
 24 Cu   -0.00644    0.00248    0.01224
 25 Cu   -0.01141   -0.00037    0.00524
 26 Cu    0.00112    0.00741   -0.00320
 27 Cu   -0.00706    0.00728   -0.00980
 28 Cu   -0.00115    0.00170    0.00694
 29 Cu   -0.00099    0.00551   -0.00350
 30 Cu    0.00509   -0.00460   -0.00113
 31 Cu    0.00167    0.00176   -0.00080
 32 Cu    0.00201   -0.01027   -0.01047
 33 Cu   -0.00246   -0.00054    0.00638
 34 Cu    0.00589   -0.00233   -0.00407
 35 Cu   -0.00393   -0.00184   -0.01346
 36 Cu   -0.01417   -0.01245   -0.03565
 37 Cu    0.00127   -0.00091    0.00487
 38 Cu   -0.00214   -0.00191   -0.00083
 39 Cu   -0.00257    0.00671   -0.01223
 40 Cu   -0.01332    0.00292   -0.00333
 41 Cu   -0.00593    0.00262    0.00012
 42 Cu    0.00189    0.00250    0.00823
 43 Cu    0.00087   -0.00596    0.00035
 44 Cu    0.00351   -0.00141    0.00863
 45 Cu    0.00477   -0.00384    0.00810
 46 Cu    0.00009    0.01807    0.00491
 47 Cu    0.01087    0.01264    0.00639
 48 Cu   -0.00322   -0.00198   -0.00652
 49 Cu   -0.00336   -0.00612    0.00800
 50 Cu   -0.00711    0.00427   -0.00105
 51 Cu   -0.00630    0.00448    0.00881
 52 Cu    0.00661   -0.00047   -0.00038
 53 Cu    0.00093   -0.00235   -0.00405
 54 Cl   -0.01500    0.01328   -0.00645
 55 Cl    0.03884   -0.01310    0.01689
 56 Cl    0.00976    0.01248   -0.00390
 57 Cl   -0.01619    0.00985    0.01179
 58 Cl    0.00629    0.00177   -0.01359
 59 Cl    0.00172   -0.00860   -0.00804
 60 Cl    0.00797    0.00092    0.00350
 61 Cl    0.01990   -0.02744    0.00341
 62 Cl    0.02213   -0.01034   -0.00481
 63 Cl    0.00861    0.01122   -0.00304
 64 Cl   -0.00638   -0.00398   -0.01629
 65 Cl    0.01286   -0.02556    0.00526

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.844633   -0.001726    9.996601    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.050225    2.274973   10.144137    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.230721    0.067993    9.926993    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.506145    2.330790    9.876876    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.792924    3.061380   12.156151    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.530544    0.810274   12.077805    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.457876    3.074187   12.104164    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.122820    0.787061   12.205736    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.460257    1.550646   14.275916    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.764491    3.812344   14.242061    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.825166    1.547552   14.289045    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.143292    3.817173   14.252681    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.822340    0.044337   16.457222    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.138332    2.290763   16.403369    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.211089    0.044417   16.451678    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.514649    2.288493   16.404744    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.829340    3.011341   18.513928    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.517313    0.800878   18.645949    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.441691    3.050659   18.510573    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.158683    0.790786   18.614742    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.457543    1.551516   20.833000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.738506    3.832241   20.560567    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.825771    1.487509   20.798481    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.131805    3.824339   20.579761    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.373502    4.546288    9.820530    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.763722    4.561132   10.102741    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.155313    5.341523   12.109610    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.727383    5.318803   12.081234    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.051490    6.077519   14.302056    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.452181    6.096077   14.259639    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.445783    4.574586   16.374774    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.831920    4.563253   16.410282    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.149464    5.323597   18.559921    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.738894    5.331559   18.554017    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.138520    6.022417   20.659549    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.446374    6.016192   20.765386    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.508242    0.094679   10.173650    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.710538    2.321381    9.900534    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.066692    3.064896   12.063607    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.792901    0.819315   12.131437    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.078692    1.556068   14.253499    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.366140    3.811472   14.288334    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.447006    0.035882   16.422639    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.752720    2.289915   16.403521    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.053451    3.021285   18.513796    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.729298    0.791221   18.628506    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.056661    1.541512   20.795946    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.365732    3.691006   20.534863    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.039383    4.605543    9.994949    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.356099    5.323807   12.199676    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.694760    6.089139   14.285021    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.052835    4.563450   16.416506    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.375783    5.318311   18.532428    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.641477    6.045072   20.691408    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.068074    2.871876   22.552030    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.009365    2.602552    8.157849    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.560872    4.768708   22.480891    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.880414    0.832177    8.081065    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.525160    6.242653    8.248890    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.040969   -0.339262   22.557928    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.796638    4.828543   24.931061    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.234780    0.992200    5.734921    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.681929    5.367436    8.172703    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.925891   -0.064245   22.548648    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.001574    2.605750   22.506364    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.000765    3.257700    8.099489    ( 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 03:55:13 -4523.752140  -3.10
iter:   2 03:56:09 -4523.722467  -4.11  -3.03
iter:   3 03:57:08 -4523.713435c -5.03  -2.74
iter:   4 03:58:17 -4523.713865c -5.90  -3.16
iter:   5 03:59:24 -4523.723725c -5.35  -3.19
iter:   6 04:00:22 -4523.724097c -5.08  -3.34
iter:   7 04:01:25 -4523.721970c -5.92  -3.52
iter:   8 04:02:19 -4523.720293c -6.20  -3.50
iter:   9 04:03:10 -4523.715813c -5.74  -3.66
iter:  10 04:04:01 -4523.722639c -6.13  -3.79
iter:  11 04:05:02 -4523.719001c -6.39  -3.64
iter:  12 04:06:00 -4523.718834c -6.62  -3.85
iter:  13 04:06:49 -4523.718698c -7.13  -4.34c
iter:  14 04:07:38 -4523.719103c -7.30  -4.39c
iter:  15 04:08:28 -4523.718959c -7.87c -4.25c

Converged after 15 iterations.

Dipole moment: (-14.462637, 14.871088, 0.007127) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +524.213129
Potential:     -547.671995
External:        +0.000000
XC:            -4499.212181
Entropy (-ST):   -0.873188
Local:           -0.611318
--------------------------
Free energy:   -4524.155553
Extrapolated:  -4523.718959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10197    1.39969
  0   338     -0.01884    1.00764
  0   339      0.10419    0.45762
  0   340      0.12219    0.39721

  1   337     -0.24035    1.80590
  1   338     -0.20562    1.73593
  1   339     -0.12520    1.49257
  1   340     -0.06998    1.25741


Fermi level: -0.01731

No gap

Forces in eV/Ang:
  0 Cu   -0.00901    0.01431   -0.02973
  1 Cu   -0.00531    0.01161    0.02646
  2 Cu    0.00302    0.00274   -0.01209
  3 Cu    0.00688    0.00454    0.03016
  4 Cu    0.00209    0.00249   -0.00115
  5 Cu    0.00033   -0.00381   -0.00619
  6 Cu    0.00235   -0.00021    0.01091
  7 Cu    0.00234   -0.00044    0.01110
  8 Cu   -0.00200    0.00562   -0.00219
  9 Cu   -0.00057    0.00408   -0.00858
 10 Cu   -0.00579    0.00436   -0.00106
 11 Cu    0.00323    0.00050   -0.00337
 12 Cu   -0.00509   -0.00064   -0.00431
 13 Cu    0.00447   -0.00329    0.00610
 14 Cu    0.00244   -0.01065    0.00089
 15 Cu    0.00075    0.00575    0.00554
 16 Cu   -0.00239   -0.00108   -0.00171
 17 Cu   -0.00790    0.00656   -0.00281
 18 Cu    0.00098   -0.00828   -0.00736
 19 Cu   -0.00290    0.00041   -0.00041
 20 Cu   -0.01155    0.02084    0.01243
 21 Cu   -0.00888    0.01132   -0.02604
 22 Cu   -0.00183   -0.00611    0.00456
 23 Cu   -0.00940   -0.02653    0.05740
 24 Cu    0.00168   -0.00860    0.01257
 25 Cu    0.00415   -0.01588   -0.00387
 26 Cu   -0.00328    0.00813    0.00326
 27 Cu   -0.00181   -0.00154    0.01360
 28 Cu    0.00186    0.00209    0.00698
 29 Cu   -0.00217    0.00333    0.00085
 30 Cu    0.00115   -0.00097    0.01270
 31 Cu    0.00140    0.00583    0.00354
 32 Cu   -0.00035    0.00172   -0.01658
 33 Cu    0.00535   -0.00558   -0.01236
 34 Cu    0.00014    0.00400    0.00460
 35 Cu   -0.00694    0.00620    0.00363
 36 Cu   -0.01642   -0.01895   -0.05931
 37 Cu    0.00896   -0.00105    0.00297
 38 Cu    0.00149   -0.00563    0.00955
 39 Cu   -0.00086    0.00754    0.00142
 40 Cu   -0.00701   -0.00769   -0.00322
 41 Cu   -0.00382   -0.00304   -0.00342
 42 Cu   -0.00203    0.00079   -0.00380
 43 Cu    0.00133   -0.00167   -0.00022
 44 Cu    0.00583   -0.00517   -0.00635
 45 Cu    0.01019   -0.00274   -0.00887
 46 Cu    0.00466    0.03531   -0.00012
 47 Cu    0.00900    0.01864    0.02374
 48 Cu    0.00529   -0.00299   -0.03170
 49 Cu    0.00093   -0.00274   -0.00872
 50 Cu    0.00029    0.00204   -0.00546
 51 Cu    0.00568   -0.00142    0.01020
 52 Cu   -0.00257    0.00252    0.00271
 53 Cu   -0.00151   -0.02691    0.00825
 54 Cl   -0.00663   -0.00224    0.03596
 55 Cl    0.02134   -0.02192   -0.01138
 56 Cl    0.00863    0.00731   -0.01251
 57 Cl    0.02003   -0.02667    0.02472
 58 Cl    0.01217    0.01305   -0.00884
 59 Cl    0.00981   -0.02983   -0.01315
 60 Cl    0.00660    0.00090    0.01041
 61 Cl    0.01703   -0.02936    0.00355
 62 Cl   -0.01705    0.01076   -0.00981
 63 Cl   -0.00222    0.00134    0.01533
 64 Cl   -0.00169    0.02207   -0.03760
 65 Cl   -0.01674    0.01402   -0.00097

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.844928   -0.001186    9.994406    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.052045    2.274623   10.147518    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.231681    0.068652    9.926022    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.507462    2.331137    9.882021    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.794399    3.060700   12.156503    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.531251    0.809401   12.077903    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.459061    3.073651   12.105555    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.124491    0.785535   12.205752    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.460533    1.550606   14.275714    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.765007    3.811855   14.242195    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.825493    1.547183   14.289294    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.143926    3.817372   14.252328    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.822783    0.044546   16.456909    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.139403    2.290370   16.403356    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.212237    0.042969   16.451812    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.514534    2.288750   16.405085    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.829385    3.010645   18.512960    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.515957    0.801330   18.646201    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.442243    3.049238   18.510197    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.158858    0.790279   18.614515    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.455976    1.552671   20.835020    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.736745    3.833845   20.559475    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.824337    1.487847   20.798258    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.130831    3.822065   20.583450    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.374184    4.545732    9.821501    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.764702    4.558686   10.102221    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.156244    5.342013   12.109014    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.727690    5.318357   12.081367    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.052302    6.076675   14.302683    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.452775    6.095821   14.259628    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.446811    4.574060   16.375557    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.832576    4.563274   16.409968    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.149627    5.322012   18.558779    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.739130    5.331768   18.553332    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.138371    6.023589   20.659148    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.444560    6.017585   20.764488    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.508405    0.091763   10.166068    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.711907    2.320580    9.901338    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.067383    3.063663   12.064843    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.792952    0.819386   12.129138    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.078286    1.555139   14.253327    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.366294    3.810766   14.288521    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.447996    0.035731   16.422428    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.753642    2.288899   16.404191    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.054170    3.021547   18.514660    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.730619    0.790576   18.629313    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.055878    1.547470   20.797288    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.367186    3.694346   20.536258    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.040093    4.604237    9.992042    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.357226    5.322565   12.198822    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.695301    6.089347   14.284066    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.053580    4.563418   16.417977    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.376700    5.318616   18.532242    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.641705    6.043370   20.691916    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.063954    2.873146   22.552870    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.008463    2.602625    8.157706    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.560020    4.771158   22.481626    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.879388    0.834081    8.083705    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.522647    6.243747    8.244293    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.040674   -0.341923   22.556368    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.796424    4.828388   24.935218    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.235375    0.991601    5.733441    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.679138    5.370536    8.171254    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.925405   -0.061862   22.548689    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.997330    2.607267   22.505871    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.996296    3.257942    8.098476    ( 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 04:09:45 -4523.717084  -4.09
iter:   2 04:10:35 -4523.816968  -4.59  -3.18
iter:   3 04:11:45 -4523.741044c -4.91  -2.71
iter:   4 04:12:35 -4523.723786c -5.89  -3.25
iter:   5 04:13:25 -4523.721030c -5.80  -3.63
iter:   6 04:14:14 -4523.717741c -5.63  -3.52
iter:   7 04:15:03 -4523.721626c -6.57  -3.41
iter:   8 04:15:52 -4523.720199c -6.42  -3.75
iter:   9 04:16:41 -4523.720225c -6.99  -4.18c
iter:  10 04:17:30 -4523.720186c -6.56  -3.98
iter:  11 04:18:19 -4523.720393c -7.58c -4.32c

Converged after 11 iterations.

Dipole moment: (-14.686274, 14.774487, 0.006792) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +524.208416
Potential:     -547.692416
External:        +0.000000
XC:            -4499.192682
Entropy (-ST):   -0.873754
Local:           -0.606835
--------------------------
Free energy:   -4524.157270
Extrapolated:  -4523.720393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10219    1.40021
  0   338     -0.01922    1.00906
  0   339      0.10437    0.45666
  0   340      0.12221    0.39683

  1   337     -0.24035    1.80572
  1   338     -0.20540    1.73519
  1   339     -0.12544    1.49312
  1   340     -0.07050    1.25937


Fermi level: -0.01741

No gap

Forces in eV/Ang:
  0 Cu   -0.00150    0.00269   -0.00759
  1 Cu    0.00182    0.01290   -0.00160
  2 Cu   -0.00044   -0.00327   -0.00962
  3 Cu   -0.00578    0.00356    0.00580
  4 Cu   -0.00454    0.00567    0.00589
  5 Cu   -0.00003   -0.00168   -0.00474
  6 Cu   -0.00101    0.00572    0.00693
  7 Cu    0.00007   -0.00206    0.00334
  8 Cu   -0.00325    0.00630   -0.00041
  9 Cu   -0.00138    0.00687   -0.00314
 10 Cu   -0.00742    0.00708   -0.00371
 11 Cu   -0.00067    0.00152    0.00184
 12 Cu   -0.00578   -0.00025   -0.00261
 13 Cu   -0.00145    0.00055    0.00383
 14 Cu   -0.00221   -0.00304   -0.00204
 15 Cu    0.00238    0.00352    0.00054
 16 Cu   -0.00112    0.00334    0.00934
 17 Cu   -0.00071    0.00183   -0.00253
 18 Cu   -0.00317   -0.00308    0.00131
 19 Cu   -0.00245    0.00284    0.00157
 20 Cu    0.00041    0.00805    0.00253
 21 Cu   -0.00015    0.00767   -0.01411
 22 Cu   -0.00309   -0.01166   -0.00183
 23 Cu   -0.00007    0.00350    0.00834
 24 Cu   -0.00337   -0.00674    0.00702
 25 Cu    0.01053   -0.00344   -0.00757
 26 Cu   -0.00760    0.00559    0.00236
 27 Cu    0.00228    0.00109    0.00403
 28 Cu   -0.00107    0.00479    0.00262
 29 Cu   -0.00390    0.00353    0.00214
 30 Cu   -0.00125   -0.00238    0.00489
 31 Cu   -0.00105    0.00246    0.00141
 32 Cu    0.00087   -0.00140    0.00018
 33 Cu    0.00236   -0.00451   -0.00749
 34 Cu    0.00274    0.00124   -0.00375
 35 Cu   -0.00560    0.00100    0.00055
 36 Cu   -0.00602   -0.00100   -0.00726
 37 Cu   -0.00096    0.00272   -0.00056
 38 Cu   -0.00094    0.00423    0.00322
 39 Cu   -0.00911    0.00032   -0.00078
 40 Cu   -0.00393   -0.00398   -0.00243
 41 Cu   -0.00309   -0.00021   -0.00303
 42 Cu   -0.00441    0.00138   -0.00247
 43 Cu    0.00010    0.00276   -0.00426
 44 Cu    0.00432   -0.00326   -0.00326
 45 Cu    0.00305   -0.00140   -0.00544
 46 Cu    0.00531    0.00341   -0.00204
 47 Cu   -0.00041    0.00291    0.00491
 48 Cu   -0.00156    0.00723   -0.01381
 49 Cu   -0.00491    0.00678   -0.01296
 50 Cu   -0.00224   -0.00020   -0.00500
 51 Cu    0.00312   -0.00263    0.00234
 52 Cu   -0.00480    0.00100    0.00510
 53 Cu    0.00376   -0.00650    0.00441
 54 Cl   -0.00714    0.01429    0.02946
 55 Cl    0.00395   -0.01225    0.01517
 56 Cl    0.00411    0.00378    0.00313
 57 Cl    0.01024   -0.00647    0.01803
 58 Cl   -0.00157   -0.00016   -0.03012
 59 Cl    0.00425   -0.01559   -0.00534
 60 Cl    0.00612   -0.00307    0.00565
 61 Cl    0.01784   -0.03067   -0.00391
 62 Cl   -0.00173   -0.00725    0.00577
 63 Cl   -0.00405    0.00512    0.00649
 64 Cl   -0.00619    0.00096    0.00251
 65 Cl    0.00622    0.00481    0.00829

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.845071    0.001347    9.992634    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.052463    2.277743   10.149601    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.230068    0.068392    9.923072    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.507704    2.330702    9.884229    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.793092    3.062489   12.157797    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.528979    0.811347   12.076548    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.458182    3.076550   12.107464    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.122785    0.786556   12.207363    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.457903    1.553663   14.275622    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.763243    3.814583   14.241680    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.822241    1.550134   14.289693    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.141815    3.820585   14.252185    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.820841    0.045733   16.457018    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.138826    2.291132   16.403272    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.211684    0.042812   16.451055    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.512764    2.291031   16.404943    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.829223    3.008810   18.512276    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.514642    0.800406   18.644887    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.443263    3.046174   18.509354    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.158521    0.788360   18.614075    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.455942    1.551180   20.835604    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.736067    3.833025   20.558692    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.823505    1.484839   20.796140    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.131487    3.818511   20.583702    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.372975    4.545316    9.826831    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.762395    4.558646   10.103318    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.153559    5.345670   12.109214    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.725939    5.320875   12.081273    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.050135    6.078825   14.304864    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.450683    6.098829   14.258922    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.446628    4.574178   16.375622    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.831655    4.564080   16.409293    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.150065    5.318686   18.556292    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.739524    5.330441   18.552997    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.140257    6.022168   20.658416    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.444094    6.016994   20.761901    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.505031    0.090602   10.162774    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.713621    2.321010    9.902928    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.066076    3.065614   12.064894    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.790415    0.821905   12.127622    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.075088    1.557093   14.252499    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.363624    3.812503   14.288624    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.447143    0.036658   16.423233    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.753336    2.289167   16.404124    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.055607    3.020886   18.516034    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.731890    0.788759   18.629477    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.056335    1.552340   20.796597    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.370095    3.696255   20.538857    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.037428    4.605189    9.988231    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.354649    5.324602   12.199222    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.693075    6.092303   14.283771    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.052533    4.564301   16.420284    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.377688    5.317496   18.532900    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.644653    6.040677   20.691748    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.062626    2.878598   22.555875    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.017659    2.593685    8.163141    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.565443    4.773858   22.484114    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.879033    0.829040    8.085132    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.526173    6.243815    8.238262    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.042259   -0.347963   22.554399    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.800283    4.827606   24.933919    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.244164    0.977759    5.738307    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.681714    5.361285    8.173072    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.927683   -0.056018   22.546204    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.995094    2.604864   22.504940    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.002656    3.258572    8.097398    ( 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 04:19:39 -4523.733803  -3.79
iter:   2 04:20:29 -4523.724890  -4.77  -3.35
iter:   3 04:21:19 -4523.716446c -5.61  -2.92
iter:   4 04:22:18 -4523.721406c -6.31  -3.44
iter:   5 04:23:16 -4523.725696c -5.72  -3.54
iter:   6 04:24:12 -4523.725958c -5.79  -3.62
iter:   7 04:25:12 -4523.723140c -6.43  -3.55
iter:   8 04:26:09 -4523.720591c -6.31  -3.93
iter:   9 04:27:12 -4523.722224c -7.00  -4.05c
iter:  10 04:28:06 -4523.721985c -7.43c -3.87
iter:  11 04:28:56 -4523.722096c -6.98  -3.99
iter:  12 04:29:45 -4523.721946c -8.07c -4.41c

Converged after 12 iterations.

Dipole moment: (-14.766800, 14.050858, 0.003898) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +524.108283
Potential:     -547.590945
External:        +0.000000
XC:            -4499.194599
Entropy (-ST):   -0.873997
Local:           -0.607686
--------------------------
Free energy:   -4524.158945
Extrapolated:  -4523.721946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10344    1.40569
  0   338     -0.01935    1.00999
  0   339      0.10442    0.45667
  0   340      0.12176    0.39845

  1   337     -0.24042    1.80595
  1   338     -0.20467    1.73366
  1   339     -0.12476    1.49074
  1   340     -0.07144    1.26402


Fermi level: -0.01735

No gap

Forces in eV/Ang:
  0 Cu    0.01096   -0.01140    0.00962
  1 Cu   -0.00651    0.00110    0.01163
  2 Cu   -0.00182   -0.00472   -0.00507
  3 Cu   -0.00510    0.00558    0.00541
  4 Cu   -0.00004    0.00421    0.00336
  5 Cu    0.00532   -0.00526   -0.00131
  6 Cu   -0.00190   -0.00058    0.00547
  7 Cu    0.00489   -0.00351   -0.00661
  8 Cu    0.00071   -0.00171    0.00233
  9 Cu    0.00286    0.00464    0.00612
 10 Cu    0.00125   -0.00180   -0.00250
 11 Cu    0.00243   -0.00250    0.00492
 12 Cu   -0.00060   -0.00088   -0.00301
 13 Cu   -0.00166   -0.00254    0.00160
 14 Cu   -0.00207   -0.00109   -0.00099
 15 Cu    0.00475   -0.00619    0.00120
 16 Cu   -0.00026    0.00639    0.01411
 17 Cu    0.00077   -0.00131   -0.00020
 18 Cu   -0.00555    0.00179    0.00529
 19 Cu   -0.00024    0.00580    0.00199
 20 Cu    0.00335    0.00864    0.00425
 21 Cu    0.00125    0.00908   -0.00530
 22 Cu   -0.00069   -0.00456    0.00383
 23 Cu    0.00238    0.01477    0.00234
 24 Cu    0.00327   -0.00247    0.00092
 25 Cu    0.00993   -0.00311   -0.00228
 26 Cu   -0.00738   -0.00134    0.00089
 27 Cu    0.01052   -0.00131   -0.00110
 28 Cu    0.00357    0.00209   -0.00065
 29 Cu    0.00139   -0.00228    0.00582
 30 Cu    0.00015   -0.00239    0.00164
 31 Cu   -0.00060    0.00225    0.00088
 32 Cu    0.00159    0.00257    0.01219
 33 Cu   -0.00067    0.00092   -0.00811
 34 Cu   -0.00011    0.00716   -0.00591
 35 Cu   -0.00848    0.00283    0.00666
 36 Cu    0.00248    0.00260    0.00188
 37 Cu    0.00364   -0.00170    0.00076
 38 Cu    0.00216    0.00607    0.00263
 39 Cu   -0.01184   -0.00954   -0.00943
 40 Cu    0.00109   -0.00725    0.00126
 41 Cu   -0.00013    0.00401   -0.00236
 42 Cu   -0.00229   -0.00017   -0.00483
 43 Cu    0.00234    0.00120   -0.00345
 44 Cu    0.00081   -0.00014   -0.00231
 45 Cu    0.00117   -0.00042   -0.00226
 46 Cu   -0.00113   -0.00308    0.00734
 47 Cu   -0.00620   -0.00139    0.00413
 48 Cu    0.00401    0.01164   -0.00799
 49 Cu   -0.00018    0.00527   -0.01978
 50 Cu   -0.00399   -0.00435   -0.00387
 51 Cu    0.00549   -0.00210   -0.00649
 52 Cu   -0.00349    0.00339    0.00094
 53 Cu    0.00354    0.00449    0.00551
 54 Cl   -0.00753    0.00499    0.00434
 55 Cl   -0.00247    0.00833   -0.00306
 56 Cl    0.00826   -0.00107    0.00310
 57 Cl    0.00211    0.00521   -0.00711
 58 Cl   -0.01308   -0.00905   -0.02609
 59 Cl   -0.01062   -0.00628   -0.01407
 60 Cl    0.00342    0.00045    0.00846
 61 Cl    0.01730   -0.02314   -0.00300
 62 Cl    0.00497   -0.01163   -0.00199
 63 Cl    0.00519    0.00625   -0.00233
 64 Cl   -0.00648   -0.01669    0.00095
 65 Cl    0.00078   -0.00487    0.00608

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.847368    0.001009    9.991503    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.053369    2.278687   10.153726    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.230718    0.067781    9.920582    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.507872    2.331301    9.889574    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.793524    3.063484   12.159658    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.529302    0.810753   12.075545    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.458355    3.077944   12.110155    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.123940    0.785088   12.207187    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.457098    1.554791   14.275467    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.763077    3.816488   14.242622    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.821126    1.551244   14.289213    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.141643    3.822374   14.252781    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.820263    0.046332   16.456836    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.139169    2.291074   16.403250    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.211730    0.041858   16.450884    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.512766    2.291460   16.405289    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.828940    3.007794   18.514111    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.513536    0.799484   18.644243    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.443780    3.043628   18.509778    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.158650    0.787956   18.614098    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.455300    1.551957   20.838615    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.735051    3.835429   20.557286    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.822155    1.482835   20.794750    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.131896    3.817310   20.584890    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.373233    4.543991    9.829813    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.763785    4.556537   10.103451    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.151950    5.347308   12.108730    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.726935    5.321441   12.080621    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.050199    6.079700   14.306311    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.450344    6.100143   14.259477    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.447451    4.573395   16.376311    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.831778    4.564279   16.408959    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.150856    5.315986   18.555902    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.739817    5.330149   18.551592    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.141629    6.022929   20.656916    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.440799    6.017668   20.760589    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.503656    0.088357   10.155849    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.715669    2.320450    9.904520    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.066265    3.067256   12.066189    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.787784    0.821567   12.123892    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.073628    1.556564   14.251837    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.362519    3.813660   14.288540    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.447326    0.036948   16.423120    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.754272    2.288754   16.404028    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.057027    3.020462   18.517462    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.733587    0.787575   18.630205    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.056002    1.558048   20.797948    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.371526    3.698882   20.541204    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.037354    4.606472    9.983118    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.353868    5.325686   12.195453    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.691824    6.093077   14.282054    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.053191    4.564198   16.421631    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.378410    5.317373   18.533215    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.646676    6.039546   20.691926    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.055936    2.884683   22.558314    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.019763    2.590962    8.166866    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.568747    4.777701   22.486168    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.877561    0.829459    8.087178    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.523049    6.243262    8.229364    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.039854   -0.353293   22.550057    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.802317    4.826453   24.936447    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.251702    0.967636    5.740176    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.680799    5.358064    8.173872    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.928909   -0.049571   22.544263    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.988523    2.602284   22.504502    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.002925    3.258253    8.097785    ( 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 04:31:03 -4523.769517  -3.88
iter:   2 04:31:52 -4524.402755  -3.67  -2.74
iter:   3 04:32:41 -4523.906647  -3.96  -2.24
iter:   4 04:33:41 -4523.762413  -4.69  -2.66
iter:   5 04:34:34 -4523.741439c -5.34  -3.08
iter:   6 04:35:27 -4523.723393c -5.36  -3.30
iter:   7 04:36:33 -4523.724232c -6.45  -3.35
iter:   8 04:37:31 -4523.723331c -5.84  -3.72
iter:   9 04:38:29 -4523.725221c -6.23  -3.63
iter:  10 04:39:22 -4523.722974c -7.15  -3.96
iter:  11 04:40:14 -4523.722816c -7.31  -4.12c
iter:  12 04:41:10 -4523.721861c -6.76  -4.04c
iter:  13 04:41:59 -4523.722913c -7.69c -4.32c

Converged after 13 iterations.

Dipole moment: (-15.055448, 13.501775, 0.002759) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +524.212393
Potential:     -547.687752
External:        +0.000000
XC:            -4499.205088
Entropy (-ST):   -0.874404
Local:           -0.605264
--------------------------
Free energy:   -4524.160114
Extrapolated:  -4523.722913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10413    1.40747
  0   338     -0.02014    1.01266
  0   339      0.10437    0.45593
  0   340      0.12166    0.39794

  1   337     -0.24085    1.80625
  1   338     -0.20460    1.73289
  1   339     -0.12518    1.49134
  1   340     -0.07274    1.26886


Fermi level: -0.01761

No gap

Forces in eV/Ang:
  0 Cu   -0.00179   -0.00341    0.00948
  1 Cu   -0.00499   -0.00428   -0.00044
  2 Cu   -0.00109   -0.00188   -0.00256
  3 Cu   -0.00700   -0.00227   -0.00907
  4 Cu   -0.00406    0.00179    0.00510
  5 Cu   -0.00182    0.00128    0.00258
  6 Cu   -0.00143    0.00141    0.00145
  7 Cu   -0.00165    0.00494   -0.00596
  8 Cu    0.00146   -0.00075    0.00184
  9 Cu    0.00245    0.00050    0.00303
 10 Cu    0.00371   -0.00186   -0.00191
 11 Cu   -0.00054   -0.00331    0.00556
 12 Cu    0.00192   -0.00270   -0.00282
 13 Cu   -0.00597    0.00103    0.00231
 14 Cu   -0.00402    0.00022   -0.00258
 15 Cu    0.00453   -0.00576   -0.00363
 16 Cu    0.00127    0.00699    0.00383
 17 Cu    0.00505   -0.00093   -0.00147
 18 Cu   -0.00438    0.00668    0.00381
 19 Cu    0.00116    0.00415   -0.00156
 20 Cu    0.00908    0.00385   -0.00252
 21 Cu    0.00879   -0.00064    0.00607
 22 Cu   -0.00140    0.00249   -0.00099
 23 Cu    0.00097    0.01401   -0.00276
 24 Cu    0.00399    0.00284    0.00090
 25 Cu    0.00117    0.00367    0.00088
 26 Cu    0.00306   -0.00389    0.00485
 27 Cu    0.00039   -0.00261    0.00029
 28 Cu    0.00088    0.00174   -0.00858
 29 Cu    0.00011   -0.00586   -0.00099
 30 Cu   -0.00367    0.00018   -0.00162
 31 Cu   -0.00170    0.00034    0.00202
 32 Cu   -0.00116    0.00461    0.00886
 33 Cu   -0.00115    0.00248   -0.00464
 34 Cu    0.00199    0.00473   -0.00941
 35 Cu    0.00371   -0.00122   -0.00205
 36 Cu    0.00591    0.00975    0.00118
 37 Cu   -0.00468   -0.00212    0.00302
 38 Cu   -0.00329   -0.00021   -0.00221
 39 Cu   -0.00093   -0.00035   -0.00099
 40 Cu    0.00208   -0.00021   -0.00382
 41 Cu    0.00122    0.00422   -0.00385
 42 Cu   -0.00231   -0.00104   -0.00304
 43 Cu   -0.00053    0.00324   -0.00128
 44 Cu   -0.00364    0.00344   -0.00244
 45 Cu   -0.00684    0.00110   -0.00268
 46 Cu   -0.00462   -0.01096    0.00356
 47 Cu   -0.00995   -0.00630    0.00326
 48 Cu    0.00513    0.00678    0.00939
 49 Cu   -0.00146    0.00136   -0.00431
 50 Cu   -0.00375   -0.00416   -0.00107
 51 Cu    0.00369    0.00045   -0.01001
 52 Cu   -0.00238    0.00220   -0.00219
 53 Cu   -0.00492    0.01366    0.00402
 54 Cl    0.00139    0.01021   -0.00042
 55 Cl   -0.00526    0.00084    0.00316
 56 Cl   -0.00263   -0.00835    0.00514
 57 Cl   -0.00375    0.00318    0.00961
 58 Cl    0.00564   -0.00413   -0.01851
 59 Cl   -0.00103   -0.00556    0.00609
 60 Cl    0.00425    0.00040    0.00338
 61 Cl    0.01677   -0.02604   -0.00254
 62 Cl    0.00622   -0.00695   -0.00651
 63 Cl   -0.01075    0.01632    0.01718
 64 Cl   -0.00316   -0.01683    0.01216
 65 Cl    0.01044   -0.00962    0.00198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.848623    0.001589    9.992178    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.052312    2.280053   10.156832    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.230067    0.066632    9.917624    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.507203    2.330868    9.892789    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.793005    3.065481   12.161519    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.528204    0.811597   12.075316    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.457464    3.080169   12.112756    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.123674    0.785889   12.206816    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.455609    1.556372   14.275486    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.762740    3.819022   14.243015    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.819749    1.552696   14.288757    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.140752    3.824137   14.254448    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.818982    0.046486   16.456128    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.138250    2.291035   16.403824    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.210958    0.041534   16.450026    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.512878    2.291913   16.404687    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.829073    3.008079   18.515625    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.513281    0.798588   18.643184    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.444098    3.042062   18.510244    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.158310    0.787827   18.613568    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.456112    1.552878   20.839695    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.735984    3.836463   20.555896    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.821810    1.481536   20.793787    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.132357    3.816426   20.587135    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.373644    4.543401    9.834242    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.763909    4.556626   10.104001    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.150308    5.349103   12.109503    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.726890    5.322545   12.080331    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.049699    6.081520   14.306714    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.449506    6.101153   14.259394    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.447440    4.572751   16.376607    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.831405    4.565112   16.409084    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.151540    5.314514   18.555992    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.739996    5.329858   18.549702    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.143260    6.023647   20.654777    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.439102    6.017162   20.758935    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.501869    0.088055   10.149251    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.716982    2.319968    9.907384    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.065352    3.068878   12.066945    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.784848    0.821803   12.120958    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.071405    1.556616   14.250356    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.361002    3.815660   14.287755    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.446502    0.037315   16.423130    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.754567    2.288986   16.403250    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.058184    3.019926   18.517774    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.734221    0.786541   18.629863    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.055794    1.560684   20.799379    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.372120    3.699690   20.543920    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.037331    4.608677    9.980373    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.352172    5.327239   12.192733    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.689396    6.093735   14.280963    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.053620    4.564571   16.421516    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.378495    5.317293   18.533331    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.648089    6.039829   20.692446    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.052567    2.891396   22.560192    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.025148    2.586714    8.170250    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.572330    4.779215   22.488153    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.876772    0.826958    8.089667    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.523727    6.242063    8.221873    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.039023   -0.359005   22.547077    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.806241    4.825346   24.934044    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.261821    0.952200    5.745632    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.682655    5.350999    8.173364    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.927906   -0.041928   22.545044    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.984471    2.597287   22.505034    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.007793    3.256852    8.098831    ( 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 04:43:17 -4523.726659  -3.97
iter:   2 04:44:06 -4523.744011  -4.84  -3.41
iter:   3 04:45:03 -4523.731510c -6.08  -2.94
iter:   4 04:45:53 -4523.720039c -5.83  -3.17
iter:   5 04:46:43 -4523.724587c -5.89  -3.59
iter:   6 04:47:32 -4523.731266c -5.64  -3.40
iter:   7 04:48:22 -4523.725345c -6.57  -3.64
iter:   8 04:49:12 -4523.723489c -6.88  -3.97
iter:   9 04:50:03 -4523.724615c -6.75  -4.11c
iter:  10 04:51:00 -4523.723613c -6.93  -3.95
iter:  11 04:51:50 -4523.723595c -7.78c -4.50c

Converged after 11 iterations.

Dipole moment: (-15.065815, 12.723351, 0.002276) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +524.110719
Potential:     -547.599607
External:        +0.000000
XC:            -4499.186758
Entropy (-ST):   -0.875154
Local:           -0.610372
--------------------------
Free energy:   -4524.161172
Extrapolated:  -4523.723595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.10455    1.41088
  0   338     -0.02048    1.01632
  0   339      0.10468    0.45622
  0   340      0.12195    0.39829

  1   337     -0.24036    1.80608
  1   338     -0.20326    1.73069
  1   339     -0.12481    1.49146
  1   340     -0.07325    1.27306


Fermi level: -0.01722

No gap

Forces in eV/Ang:
  0 Cu   -0.00348   -0.00579    0.00881
  1 Cu    0.00455   -0.00560   -0.01342
  2 Cu    0.00092   -0.00097    0.00077
  3 Cu   -0.00468   -0.00012   -0.01037
  4 Cu   -0.00595   -0.00288    0.00279
  5 Cu   -0.00216    0.00018    0.00135
  6 Cu    0.00174   -0.00304   -0.00107
  7 Cu   -0.00062   -0.00014   -0.00667
  8 Cu    0.00569   -0.00258   -0.00061
  9 Cu    0.00241   -0.00622    0.00325
 10 Cu    0.00438   -0.00489   -0.00241
 11 Cu   -0.00045   -0.00549    0.00123
 12 Cu    0.00619   -0.00191   -0.00259
 13 Cu   -0.00242    0.00148    0.00135
 14 Cu   -0.00284    0.00163   -0.00054
 15 Cu    0.00104   -0.00615   -0.00271
 16 Cu   -0.00149    0.00310    0.00196
 17 Cu    0.00417    0.00351    0.00217
 18 Cu   -0.00294    0.00773    0.00467
 19 Cu    0.00431    0.00413   -0.00134
 20 Cu    0.00601    0.00156   -0.00300
 21 Cu    0.00524   -0.00128    0.00925
 22 Cu   -0.00435   -0.00013   -0.00700
 23 Cu    0.00149    0.01382   -0.00646
 24 Cu    0.00749    0.00338   -0.00630
 25 Cu   -0.00125    0.00251    0.00079
 26 Cu    0.00658   -0.00375    0.00269
 27 Cu   -0.00019   -0.00256    0.00041
 28 Cu   -0.00043   -0.00012   -0.01452
 29 Cu   -0.00001   -0.00433   -0.00344
 30 Cu   -0.00351    0.00153   -0.00165
 31 Cu   -0.00191   -0.00335    0.00261
 32 Cu   -0.00412    0.00395    0.01080
 33 Cu    0.00072    0.00179    0.00145
 34 Cu   -0.00144    0.00499   -0.00637
 35 Cu    0.00526    0.00561    0.00248
 36 Cu    0.00948    0.01153    0.01096
 37 Cu   -0.00425    0.00299   -0.00274
 38 Cu   -0.00263   -0.00291   -0.00459
 39 Cu    0.00535    0.00016    0.00034
 40 Cu    0.00661    0.00242   -0.00336
 41 Cu    0.00265   -0.00093   -0.00269
 42 Cu    0.00022    0.00107   -0.00271
 43 Cu   -0.00134    0.00175    0.00424
 44 Cu   -0.00528    0.00541    0.00130
 45 Cu   -0.00810    0.00458    0.00192
 46 Cu   -0.00657   -0.00835   -0.00179
 47 Cu   -0.01063   -0.00255   -0.00518
 48 Cu    0.00290   -0.00242    0.00946
 49 Cu   -0.00063    0.00316   -0.00212
 50 Cu    0.00152   -0.00049   -0.00274
 51 Cu    0.00216   -0.00051   -0.00754
 52 Cu    0.00020    0.00033   -0.00075
 53 Cu   -0.00526    0.01219    0.00616
 54 Cl   -0.00288    0.00559   -0.01248
 55 Cl   -0.00663    0.00050    0.01090
 56 Cl   -0.00139   -0.00550    0.00033
 57 Cl   -0.00255   -0.00442    0.00644
 58 Cl    0.00191   -0.00550   -0.01419
 59 Cl   -0.00604   -0.00686    0.00078
 60 Cl    0.00405   -0.00090    0.01059
 61 Cl    0.01645   -0.02439   -0.00535
 62 Cl    0.00839   -0.00047   -0.00673
 63 Cl   -0.00627    0.01176    0.00872
 64 Cl    0.01082   -0.01613    0.01353
 65 Cl    0.00122   -0.00523    0.00682

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   254.950   254.948   0.5% |
 Symmetrize density:                         0.002     0.002   0.0% |
Forces:                                   1017.237  1017.237   1.8% ||
Hamiltonian:                               430.765     0.993   0.0% |
 Atomic:                                    19.766     7.389   0.0% |
  XC Correction:                            12.377    12.377   0.0% |
 Calculate atomic Hamiltonians:             96.119    96.119   0.2% |
 Communicate:                                4.119     4.119   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.272     0.272   0.0% |
 XC 3D grid:                               309.494    43.113   0.1% |
  VdW-DF integral:                         266.382     9.923   0.0% |
   Convolution:                             16.173    16.173   0.0% |
   FFT:                                      7.999     7.999   0.0% |
   gather:                                 108.222   108.222   0.2% |
   hmm1:                                     5.461     5.461   0.0% |
   hmm2:                                    12.274    12.274   0.0% |
   iFFT:                                     8.609     8.609   0.0% |
   potential:                               94.099     1.056   0.0% |
    collect:                                14.980    14.980   0.0% |
    p1:                                     40.724    40.724   0.1% |
    p2:                                     16.579    16.579   0.0% |
    sum:                                    20.760    20.760   0.0% |
   splines:                                  3.622     3.622   0.0% |
LCAO initialization:                       236.836     0.501   0.0% |
 LCAO eigensolver:                          13.475     0.002   0.0% |
  Blacs Orbital Layouts:                     0.972     0.001   0.0% |
   General diagonalize:                      0.958     0.958   0.0% |
   Redistribute coefs:                       0.009     0.009   0.0% |
   Send coefs to domains:                    0.004     0.004   0.0% |
  Calculate projections:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                12.103     0.001   0.0% |
   Scalapack redistribute:                   0.018     0.018   0.0% |
   blocked summation:                       12.083    12.083   0.0% |
  Potential matrix:                          0.240     0.240   0.0% |
  SparseAtomicCorrection:                    0.024     0.024   0.0% |
  Sum over cells:                            0.114     0.114   0.0% |
 LCAO to grid:                             220.062   220.062   0.4% |
 Set positions (LCAO WFS):                   2.798     0.043   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.058     0.058   0.0% |
  ST tci:                                    0.438     0.438   0.0% |
  Scalapack redistribute:                    0.027     0.027   0.0% |
  blocked summation:                         2.073     2.073   0.0% |
  mktci:                                     0.156     0.156   0.0% |
PWDescriptor:                                0.586     0.586   0.0% |
Redistribute:                                0.126     0.126   0.0% |
SCF-cycle:                               53729.190  2802.772   5.0% |-|
 Davidson:                               37293.935  8619.191  15.4% |-----|
  Apply H:                                4266.366  4198.922   7.5% |--|
   HMM T:                                   67.444    67.444   0.1% |
  Subspace diag:                          6638.548     0.207   0.0% |
   calc_h_matrix:                         5115.026   902.783   1.6% ||
    Apply H:                              4212.244  4140.902   7.4% |--|
     HMM T:                                 71.341    71.341   0.1% |
   diagonalize:                            227.090   227.090   0.4% |
   rotate_psi:                            1296.225  1296.225   2.3% ||
  calc. matrices:                        14143.937  5844.596  10.4% |---|
   Apply H:                               8299.341  8165.424  14.6% |-----|
    HMM T:                                 133.917   133.917   0.2% |
  diagonalize:                            1278.065  1278.065   2.3% ||
  rotate_psi:                             2347.829  2347.829   4.2% |-|
 Density:                                 4780.189     0.044   0.0% |
  Atomic density matrices:                  28.206    28.206   0.1% |
  Mix:                                    2214.455  2214.455   4.0% |-|
  Multipole moments:                         1.001     1.001   0.0% |
  Pseudo density:                         2536.483  2536.443   4.5% |-|
   Symmetrize density:                       0.040     0.040   0.0% |
 Hamiltonian:                             8676.499    18.457   0.0% |
  Atomic:                                  384.114   157.450   0.3% |
   XC Correction:                          226.664   226.664   0.4% |
  Calculate atomic Hamiltonians:          1831.646  1831.646   3.3% ||
  Communicate:                              94.225    94.225   0.2% |
  Poisson:                                   5.222     5.222   0.0% |
  XC 3D grid:                             6342.835   878.516   1.6% ||
   VdW-DF integral:                       5464.319   191.683   0.3% |
    Convolution:                           305.940   305.940   0.5% |
    FFT:                                   153.262   153.262   0.3% |
    gather:                               2539.415  2539.415   4.5% |-|
    hmm1:                                  100.639   100.639   0.2% |
    hmm2:                                  223.068   223.068   0.4% |
    iFFT:                                  158.061   158.061   0.3% |
    potential:                            1792.239    20.176   0.0% |
     collect:                              293.425   293.425   0.5% |
     p1:                                   748.294   748.294   1.3% ||
     p2:                                   314.185   314.185   0.6% |
     sum:                                  416.158   416.158   0.7% |
    splines:                                 0.011     0.011   0.0% |
 Orthonormalize:                           175.795     0.020   0.0% |
  calc_s_matrix:                            22.698    22.698   0.0% |
  inverse-cholesky:                          7.522     7.522   0.0% |
  projections:                             110.776   110.776   0.2% |
  rotate_psi_s:                             34.778    34.778   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     288.435   288.435   0.5% |
-------------------------------------------------------------------
Total:                                             55958.126 100.0%

Memory usage: 1.26 GiB
Date: Tue Oct 18 04:52:09 2022
