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

User:   thorkong@node026.cluster
Date:   Mon Oct 17 09:49:18 2022
Arch:   x86_64
Pid:    34120
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: -2531597.994586

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients (min, max): 54614, 54705
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=2x2, blocksize=64
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 45*45*175 grid
  Fine grid: 90*90*350 grid
  Total Charge: 0.000000 

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

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

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 241.00 MiB
  Calculator: 757.84 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: 703.23 MiB
      Arrays psit_nG: 328.88 MiB
      Eigensolver: 356.76 MiB
      Projections: 1.62 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: 62
Number of atomic orbitals: 914
Number of bands in calculation: 394
Number of valence electrons: 650
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                              
                                              
                                              
                                              
                     Cl            Cl         
                                              
                       Cl                     
            Cl          Cu    Cu     Cu       
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu        Cu    Cu     Cu       
                   CCu    Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu    Cu          Cl            
                     Cl                       
                                              
         Cl            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)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:55:18 -4689.588162
iter:   2 09:56:22 -4667.503264  +1.13  -0.77
iter:   3 09:57:18 -4521.131274  +0.62  -0.85
iter:   4 09:58:09 -4419.632559  -0.87  -1.04
iter:   5 09:59:02 -4534.880025  -0.43  -1.34
iter:   6 09:59:48 -4380.363644  -1.08  -1.07
iter:   7 10:00:39 -4387.244835  -2.81  -1.54
iter:   8 10:01:32 -4400.352888  -2.29  -1.50
iter:   9 10:02:18 -4385.518652  -2.10  -1.46
iter:  10 10:03:10 -4380.751338  -2.32  -1.60
iter:  11 10:04:19 -4379.045652  -2.44  -1.61
iter:  12 10:05:11 -4378.368678  -3.38  -1.63
iter:  13 10:05:58 -4377.641269  -2.86  -1.64
iter:  14 10:06:57 -4377.813432  -3.08  -1.68
iter:  15 10:07:58 -4377.112066  -2.10  -1.71
iter:  16 10:08:53 -4379.772932  -2.91  -2.06
iter:  17 10:10:06 -4379.219728  -4.05  -1.88
iter:  18 10:10:55 -4376.875205  -2.77  -1.89
iter:  19 10:11:49 -4376.859787  -3.15  -2.05
iter:  20 10:12:44 -4376.727119c -3.51  -2.15
iter:  21 10:13:58 -4377.094806  -3.16  -2.19
iter:  22 10:14:53 -4377.044151  -3.66  -2.15
iter:  23 10:16:03 -4376.446064  -3.77  -2.21
iter:  24 10:17:05 -4376.481047  -4.08  -2.74
iter:  25 10:18:07 -4376.455684c -4.45  -2.67
iter:  26 10:18:59 -4376.447590c -4.37  -2.79
iter:  27 10:19:46 -4376.444944c -5.15  -2.81
iter:  28 10:20:46 -4376.428589c -5.27  -2.82
iter:  29 10:21:44 -4376.424120c -4.67  -2.91
iter:  30 10:22:46 -4376.461683c -4.58  -2.94
iter:  31 10:23:35 -4376.435668c -5.66  -2.76
iter:  32 10:24:35 -4376.412430c -5.25  -2.92
iter:  33 10:25:33 -4376.413867c -5.30  -3.42
iter:  34 10:26:24 -4376.412848c -6.40  -3.48
iter:  35 10:27:12 -4376.412187c -6.09  -3.66
iter:  36 10:28:05 -4376.412419c -6.51  -3.77
iter:  37 10:28:57 -4376.412063c -6.49  -3.83
iter:  38 10:29:52 -4376.412303c -6.60  -3.93
iter:  39 10:30:44 -4376.412219c -6.43  -4.16c
iter:  40 10:31:37 -4376.412279c -6.87  -4.04c
iter:  41 10:33:18 -4376.412189c -7.15  -4.41c
iter:  42 10:34:43 -4376.412169c -7.81c -4.62c

Converged after 42 iterations.

Dipole moment: (-17.853481, -11.362695, 0.020659) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +450.469852
Potential:     -485.991047
External:        +0.000000
XC:            -4339.708225
Entropy (-ST):   -0.849527
Local:           -0.757986
--------------------------
Free energy:   -4376.836933
Extrapolated:  -4376.412169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.06949    1.02175
  0   324      0.08726    0.93304
  0   325      0.09574    0.89094
  0   326      0.13698    0.69441

  1   323     -0.24103    1.91772
  1   324     -0.18873    1.86500
  1   325      0.02463    1.24122
  1   326      0.06945    1.02195


Fermi level: 0.07384

No gap

Forces in eV/Ang:
  0 Cu   -0.01311    0.01973   -0.12572
  1 Cu   -0.07703    0.16933   -0.01962
  2 Cu    0.18554   -0.06121   -0.39029
  3 Cu    0.05167   -0.07517   -0.50510
  4 Cu   -0.06552   -0.03741   -0.07524
  5 Cu   -0.01740   -0.00882   -0.01087
  6 Cu    0.03784   -0.02186   -0.01140
  7 Cu    0.01482   -0.03843   -0.06745
  8 Cu    0.00131    0.00200    0.00608
  9 Cu    0.01076   -0.01154    0.00836
 10 Cu    0.00088   -0.01042   -0.01075
 11 Cu    0.00037   -0.00038   -0.05793
 12 Cu   -0.01232    0.00259   -0.03593
 13 Cu   -0.01069    0.01049   -0.00886
 14 Cu    0.01727    0.01216   -0.05341
 15 Cu    0.01284   -0.01281   -0.02628
 16 Cu   -0.02298    0.01005    0.13625
 17 Cu    0.00906   -0.04654    0.03783
 18 Cu   -0.03728    0.02507    0.01646
 19 Cu   -0.03212   -0.02435    0.04388
 20 Cu    0.11222    0.12828    0.16192
 21 Cu    0.08028   -0.16242    0.01222
 22 Cu    0.01760   -0.06564    0.33967
 23 Cu    0.11350   -0.05722    0.23647
 24 Cu   -0.11486   -0.12095   -0.15236
 25 Cu    0.16198   -0.09565   -0.16261
 26 Cu   -0.01786    0.09466   -0.08709
 27 Cu    0.02872    0.02274   -0.04007
 28 Cu    0.01232   -0.00222    0.03654
 29 Cu    0.00576   -0.00309    0.01163
 30 Cu   -0.00260   -0.00505   -0.00755
 31 Cu    0.00620   -0.01671   -0.00963
 32 Cu   -0.01129    0.05526    0.06527
 33 Cu   -0.01476    0.04347    0.06762
 34 Cu    0.01924   -0.01790    0.10669
 35 Cu    0.04634   -0.04888    0.42684
 36 Cu   -0.03670    0.05935   -0.47411
 37 Cu   -0.12433    0.04845   -0.26400
 38 Cu    0.01560   -0.00748   -0.14140
 39 Cu    0.00427   -0.05625   -0.06643
 40 Cu   -0.00467    0.01210    0.00328
 41 Cu   -0.01548    0.01053    0.02426
 42 Cu   -0.00584    0.00481   -0.00904
 43 Cu   -0.00079   -0.00347    0.05551
 44 Cu    0.06827    0.03363    0.07244
 45 Cu    0.02140   -0.09723    0.09150
 46 Cu   -0.15125    0.09148    0.15753
 47 Cu   -0.04674    0.07680    0.50963
 48 Cu   -0.01160    0.07776   -0.39630
 49 Cu   -0.00813    0.04441   -0.03684
 50 Cu   -0.02048   -0.01256    0.05908
 51 Cu   -0.00520    0.00541    0.00556
 52 Cu    0.01930    0.00048    0.00646
 53 Cu   -0.19032    0.06035    0.38957
 54 Cl    0.89455   -1.75670   -0.73651
 55 Cl   -0.95951    1.76396    0.75938
 56 Cl   -1.76669   -0.19027   -1.20930
 57 Cl    1.66560    0.16766    1.18014
 58 Cl   -0.98573   -1.49114    0.93938
 59 Cl    0.90228    1.47605   -0.82605
 60 Cl   -0.08409    0.44338    0.10242
 61 Cl    0.32767   -0.41802   -0.05705

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.882942   -0.009893   10.021979    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.168319    2.223146    9.966199    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.286043   -0.000369    9.999640    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.567887    2.243165    9.993939    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899738    3.010186   12.125730    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.585637    0.750377   12.154971    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.505121    3.019302   12.123174    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205103    0.768574   12.113731    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509931    1.511449   14.274126    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818750    3.778128   14.273743    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895739    1.506137   14.281845    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204780    3.779062   14.270202    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897176   -0.005964   16.435912    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201833    2.264462   16.410424    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272780   -0.000552   16.410045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581401    2.266528   16.415611    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896634    3.020452   18.547559    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575352    0.755248   18.539082    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.513992    3.019713   18.559370    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215788    0.767062   18.569998    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.492900    1.484680   20.736395    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.848161    3.811073   20.719199    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.874404    1.506580   20.683103    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.189752    3.788756   20.669085    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.522410    4.547968    9.939935    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.883040    4.525151   10.014079    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211465    5.285014   12.118437    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.802180    5.270717   12.111666    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123032    6.047432   14.247602    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517202    6.046384   14.279293    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510868    4.531355   16.409568    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889211    4.531372   16.405662    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203738    5.288865   18.540596    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813113    5.269868   18.571919    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133144    6.043895   20.659986    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.505629    6.061434   20.688220    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.512224   -0.025392    9.993504    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.826731    2.246465   10.013796    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122853    3.020474   12.136925    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815798    0.750611   12.143497    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132143    1.511685   14.278540    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439377    3.776105   14.270895    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503555   -0.004165   16.402403    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816656    2.263860   16.413141    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119467    3.029685   18.560369    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808135    0.754169   18.562011    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.134483    1.509483   20.668705    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.449137    3.792598   20.693025    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.142263    4.529940    9.993438    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443386    5.283686   12.144730    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748491    6.042735   14.272361    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124966    4.536576   16.404248    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434408    5.289514   18.528715    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.730955    6.035841   20.682517    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.230373    2.500839   22.598698    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.763815    3.530985    8.085524    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.936684    4.890134   22.943409    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.070914    1.143344    7.738261    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.765922    5.604511    7.710740    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.161570    0.430063   23.019548    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.832430    4.971289   23.067321    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.207460    1.066624    7.622682    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:36:35 -4399.261336  -1.39
iter:   2 10:37:50 -4390.309949  -1.18  -1.45
iter:   3 10:39:00 -4380.491031  -2.13  -1.79
iter:   4 10:40:03 -4379.947493  -3.43  -2.12
iter:   5 10:41:09 -4379.871442  -3.87  -2.19
iter:   6 10:41:58 -4379.653789c -2.50  -2.19
iter:   7 10:42:47 -4379.126354  -3.17  -2.10
iter:   8 10:43:43 -4379.037070  -4.13  -2.42
iter:   9 10:44:50 -4378.996974c -3.44  -2.50
iter:  10 10:45:56 -4379.064714c -4.63  -2.55
iter:  11 10:46:52 -4379.024648c -4.51  -2.49
iter:  12 10:47:45 -4378.900517c -4.10  -2.52
iter:  13 10:48:38 -4378.901356c -4.49  -2.80
iter:  14 10:49:49 -4378.905915c -4.28  -2.91
iter:  15 10:50:43 -4378.902033c -4.15  -2.81
iter:  16 10:51:45 -4378.880299c -5.08  -3.05
iter:  17 10:52:38 -4378.878921c -6.01  -3.29
iter:  18 10:53:47 -4378.878214c -4.76  -3.35
iter:  19 10:55:01 -4378.877279c -5.55  -3.43
iter:  20 10:55:51 -4378.877049c -5.56  -3.85
iter:  21 10:56:43 -4378.876996c -6.56  -3.97
iter:  22 10:57:37 -4378.877362c -6.87  -3.99
iter:  23 10:58:24 -4378.877069c -6.40  -4.10c
iter:  24 10:59:20 -4378.877141c -6.48  -4.16c
iter:  25 11:00:22 -4378.876697c -6.53  -4.01c
iter:  26 11:01:37 -4378.876958c -7.09  -4.36c
iter:  27 11:02:30 -4378.876969c -8.22c -4.60c

Converged after 27 iterations.

Dipole moment: (-21.446912, -10.309624, 0.008832) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +441.967375
Potential:     -480.167154
External:        +0.000000
XC:            -4339.574613
Entropy (-ST):   -0.742392
Local:           -0.731381
--------------------------
Free energy:   -4379.248165
Extrapolated:  -4378.876969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.03457    1.03900
  0   324      0.01306    0.80348
  0   325      0.04632    0.65002
  0   326      0.06458    0.57261

  1   323     -0.43276    1.96609
  1   324     -0.25237    1.81035
  1   325     -0.11814    1.42755
  1   326     -0.05539    1.14216


Fermi level: -0.02676

No gap

Forces in eV/Ang:
  0 Cu    0.00087    0.02742   -0.16850
  1 Cu    0.00330   -0.00379   -0.03324
  2 Cu    0.04437    0.01859   -0.36046
  3 Cu    0.01744   -0.06185   -0.47125
  4 Cu   -0.08245   -0.02349   -0.07922
  5 Cu   -0.02010    0.00800   -0.07509
  6 Cu    0.03563   -0.00800   -0.02935
  7 Cu    0.02245   -0.03257   -0.09568
  8 Cu    0.00314    0.00032   -0.01574
  9 Cu    0.01366   -0.00481   -0.00815
 10 Cu    0.00489    0.00162   -0.03134
 11 Cu   -0.00146    0.00308   -0.06748
 12 Cu   -0.00590    0.00528   -0.00741
 13 Cu   -0.01421    0.00288    0.00798
 14 Cu    0.00563    0.00374   -0.01774
 15 Cu    0.01408   -0.00363    0.00686
 16 Cu   -0.03479   -0.00556    0.19230
 17 Cu    0.00073   -0.02499    0.12024
 18 Cu   -0.03205    0.00872    0.02801
 19 Cu   -0.01636    0.00943    0.09451
 20 Cu   -0.15243   -0.13430   -0.25850
 21 Cu   -0.00499   -0.00188    0.03678
 22 Cu   -0.03869   -0.07706    0.45174
 23 Cu    0.10281    0.06142    0.34192
 24 Cu    0.15740    0.14164    0.26985
 25 Cu    0.03558   -0.01910   -0.16668
 26 Cu   -0.01368    0.07179   -0.08874
 27 Cu    0.01983   -0.01072   -0.09566
 28 Cu    0.00562   -0.00568    0.00646
 29 Cu    0.00029   -0.01532   -0.01352
 30 Cu   -0.00355   -0.00203    0.01543
 31 Cu    0.01047   -0.01760    0.02529
 32 Cu   -0.01214    0.04793    0.13422
 33 Cu   -0.02097    0.03226    0.08990
 34 Cu    0.00588   -0.02462    0.15361
 35 Cu   -0.04678   -0.10637    0.56776
 36 Cu    0.05499    0.11359   -0.59543
 37 Cu   -0.10829   -0.06596   -0.36234
 38 Cu    0.02797    0.00951   -0.20805
 39 Cu    0.00657   -0.04875   -0.14007
 40 Cu   -0.01026    0.01456   -0.03146
 41 Cu   -0.01608    0.00032   -0.00981
 42 Cu   -0.00112    0.01515    0.01625
 43 Cu    0.00103   -0.00610    0.06631
 44 Cu    0.08218    0.02193    0.07863
 45 Cu    0.01311   -0.07162    0.09202
 46 Cu   -0.02791    0.01690    0.17380
 47 Cu   -0.01398    0.05810    0.48120
 48 Cu    0.03342    0.07694   -0.48605
 49 Cu   -0.00268    0.02375   -0.13053
 50 Cu   -0.00736   -0.00453    0.01956
 51 Cu   -0.00847   -0.00470    0.02746
 52 Cu    0.02073   -0.01365    0.06630
 53 Cu   -0.04768   -0.02004    0.36421
 54 Cl    0.75837   -0.90951   -0.16914
 55 Cl   -0.79477    0.89312    0.16967
 56 Cl   -1.44901   -0.11020   -1.38870
 57 Cl    1.48749    0.10619    1.36370
 58 Cl   -0.93818   -1.45639    1.27216
 59 Cl    0.90693    1.53306   -1.18132
 60 Cl   -0.05193   -0.30122   -0.47709
 61 Cl    0.07252    0.27782    0.54624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.881721   -0.008057   10.010281    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.161152    2.238902    9.964373    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.303307   -0.006065    9.963323    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.572695    2.236170    9.946939    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.893642    3.006704   12.118729    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584017    0.749556   12.153960    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508641    3.017269   12.122114    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206482    0.764999   12.107455    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510052    1.511635   14.274691    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819751    3.777054   14.274521    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895821    1.505167   14.280844    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204814    3.779027   14.264812    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896030   -0.005724   16.432569    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200838    2.265438   16.409600    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274387    0.000580   16.405075    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582596    2.265336   16.413165    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894496    3.021387   18.560237    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576196    0.750918   18.542601    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510524    3.022046   18.560902    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212799    0.764796   18.574080    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.503341    1.496617   20.751462    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.855631    3.795959   20.720336    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.876041    1.500472   20.714710    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.200313    3.783432   20.691088    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511722    4.536713    9.925757    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.898112    4.516251    9.998949    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209803    5.293822   12.110334    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804852    5.272832   12.107937    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124179    6.047225   14.251002    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517738    6.046097   14.280375    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510626    4.530886   16.408865    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889787    4.529817   16.404766    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202687    5.294006   18.546670    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.811739    5.273913   18.578211    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.134934    6.042230   20.669914    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509942    6.056886   20.727937    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.508810   -0.019870    9.949388    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.815163    2.250973    9.989230    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.124305    3.019778   12.123768    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816195    0.745377   12.137316    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131709    1.512811   14.278845    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437937    3.777084   14.273152    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503012   -0.003717   16.401562    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816582    2.263537   16.418306    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.125820    3.032814   18.567110    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810126    0.745122   18.570525    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.120409    1.517995   20.683364    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.444788    3.799745   20.740447    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.141184    4.537175    9.956562    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442630    5.287818   12.141302    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746585    6.041566   14.277859    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124483    4.537079   16.404766    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436204    5.289558   18.529316    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.713246    6.041457   20.718767    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.313612    2.337378   22.530165    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.674532    3.695123    8.156185    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.772293    4.872429   22.830883    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.225899    1.158945    7.848074    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.674198    5.465759    7.798150    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.245528    0.567410   22.942683    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.824606    5.012545   23.076851    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.237950    1.027728    7.617373    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:03:51 -4407.340284  -1.33
iter:   2 11:04:38 -4394.256665  -1.02  -1.38
iter:   3 11:05:35 -4382.284162  -1.97  -1.75
iter:   4 11:06:30 -4381.833994  -3.19  -2.18
iter:   5 11:07:56 -4381.661339  -3.59  -2.25
iter:   6 11:08:57 -4381.042533  -2.40  -2.26
iter:   7 11:09:47 -4380.884537  -3.59  -2.32
iter:   8 11:10:49 -4380.915662c -3.50  -2.57
iter:   9 11:11:49 -4380.849717c -3.97  -2.63
iter:  10 11:12:44 -4380.829418c -4.74  -2.76
iter:  11 11:13:32 -4380.810758c -4.56  -2.79
iter:  12 11:14:26 -4380.789666c -4.24  -2.85
iter:  13 11:15:23 -4380.783868c -4.35  -2.84
iter:  14 11:16:16 -4380.784073c -5.31  -2.93
iter:  15 11:17:26 -4380.783336c -4.30  -2.96
iter:  16 11:18:18 -4380.775169c -5.09  -2.92
iter:  17 11:19:14 -4380.758897c -5.27  -3.10
iter:  18 11:19:54 -4380.757051c -6.07  -3.49
iter:  19 11:20:39 -4380.756574c -5.24  -3.53
iter:  20 11:21:30 -4380.756340c -5.97  -3.63
iter:  21 11:22:15 -4380.755932c -6.88  -3.92
iter:  22 11:23:09 -4380.756154c -6.52  -3.99
iter:  23 11:24:02 -4380.756047c -7.25  -4.02c
iter:  24 11:25:00 -4380.756214c -6.66  -4.18c
iter:  25 11:25:53 -4380.756032c -7.31  -4.18c
iter:  26 11:26:45 -4380.756064c -8.33c -4.49c

Converged after 26 iterations.

Dipole moment: (-20.708271, -8.009260, -0.008286) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +442.415568
Potential:     -481.357046
External:        +0.000000
XC:            -4340.786093
Entropy (-ST):   -0.624841
Local:           -0.716072
--------------------------
Free energy:   -4381.068485
Extrapolated:  -4380.756064

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.03887    0.96764
  0   324      0.01015    0.72945
  0   325      0.06795    0.48725
  0   326      0.08194    0.43754

  1   323     -0.41993    1.95386
  1   324     -0.25417    1.77952
  1   325     -0.21618    1.69325
  1   326     -0.15789    1.50999


Fermi level: -0.04534

No gap

Forces in eV/Ang:
  0 Cu    0.02628    0.03736   -0.17878
  1 Cu    0.08787   -0.18817   -0.00147
  2 Cu   -0.12814    0.07138   -0.26240
  3 Cu    0.02427    0.05877   -0.20833
  4 Cu   -0.09245   -0.00300   -0.07618
  5 Cu   -0.02157    0.02064   -0.12999
  6 Cu    0.03437    0.00525   -0.04976
  7 Cu    0.02633   -0.02451   -0.12007
  8 Cu    0.00634   -0.00266   -0.03531
  9 Cu    0.01522    0.00103   -0.02115
 10 Cu    0.01065    0.01427   -0.04890
 11 Cu   -0.00441    0.00554   -0.07270
 12 Cu    0.00090    0.00712    0.01743
 13 Cu   -0.01640   -0.00412    0.02145
 14 Cu   -0.00650   -0.00553    0.02016
 15 Cu    0.01303    0.00623    0.03874
 16 Cu   -0.03988   -0.02113    0.23828
 17 Cu   -0.00933    0.00273    0.19311
 18 Cu   -0.02822   -0.00716    0.04139
 19 Cu   -0.00230    0.04043    0.14019
 20 Cu   -0.65330   -0.54039   -1.12266
 21 Cu   -0.09513    0.16870    0.01842
 22 Cu   -0.05725   -0.04329    0.47516
 23 Cu    0.08265    0.17198    0.37506
 24 Cu    0.66684    0.53941    1.11662
 25 Cu   -0.11332    0.07816   -0.10921
 26 Cu   -0.01193    0.04171   -0.07674
 27 Cu    0.01107   -0.04054   -0.14503
 28 Cu   -0.00114   -0.00776   -0.01986
 29 Cu   -0.00490   -0.02865   -0.03866
 30 Cu   -0.00635    0.00202    0.03597
 31 Cu    0.01706   -0.01778    0.05610
 32 Cu   -0.01231    0.03054    0.19464
 33 Cu   -0.02416    0.01969    0.10763
 34 Cu   -0.02665   -0.02726    0.16833
 35 Cu   -0.13147   -0.15742    0.63584
 36 Cu    0.14310    0.16986   -0.62168
 37 Cu   -0.07712   -0.17253   -0.38562
 38 Cu    0.03465    0.02473   -0.25992
 39 Cu    0.00943   -0.03071   -0.20233
 40 Cu   -0.01860    0.01617   -0.06069
 41 Cu   -0.01403   -0.00994   -0.04240
 42 Cu    0.00314    0.02634    0.04245
 43 Cu    0.00353   -0.00801    0.07264
 44 Cu    0.08869    0.00331    0.07748
 45 Cu    0.00741   -0.03880    0.07970
 46 Cu    0.11674   -0.07721    0.13869
 47 Cu   -0.02324   -0.08380    0.18860
 48 Cu    0.01888   -0.00965   -0.37780
 49 Cu    0.00542   -0.00382   -0.21090
 50 Cu    0.00601    0.00418   -0.02213
 51 Cu   -0.01257   -0.01507    0.04699
 52 Cu    0.02061   -0.02355    0.11967
 53 Cu    0.12757   -0.06910    0.25539
 54 Cl    0.93595   -0.09830    0.88766
 55 Cl   -0.94428    0.08920   -0.89339
 56 Cl   -1.09829    0.06526   -1.11000
 57 Cl    1.29070   -0.03497    1.15813
 58 Cl   -0.77430   -1.24883    1.24002
 59 Cl    0.84796    1.47763   -1.35432
 60 Cl   -0.08981   -0.79843   -0.95208
 61 Cl   -0.14684    0.64520    1.01112

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.880501   -0.006221    9.998582    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.153984    2.254658    9.962547    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.320571   -0.011760    9.927006    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.577503    2.229175    9.899939    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.887545    3.003223   12.111728    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.582398    0.748736   12.152948    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512162    3.015235   12.121053    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207860    0.761423   12.101180    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510174    1.511820   14.275257    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820753    3.775981   14.275299    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895903    1.504198   14.279844    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204849    3.778992   14.259421    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894883   -0.005483   16.429226    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199844    2.266414   16.408775    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275993    0.001711   16.400104    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583790    2.264145   16.410720    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892357    3.022322   18.572916    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577039    0.746588   18.546121    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507055    3.024378   18.562434    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.209810    0.762531   18.578163    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.513783    1.508554   20.766529    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.863100    3.780846   20.721474    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.877679    1.494364   20.746317    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.210874    3.778107   20.713092    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.501035    4.525459    9.911580    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.913184    4.507351    9.983818    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208140    5.302631   12.102230    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807525    5.274948   12.104209    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125325    6.047019   14.254402    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518273    6.045810   14.281458    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510384    4.530416   16.408163    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890364    4.528263   16.403870    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201636    5.299148   18.552743    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.810365    5.277959   18.584503    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.136724    6.040564   20.679842    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.514254    6.052337   20.767655    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.505395   -0.014347    9.905272    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.803594    2.255482    9.964665    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.125756    3.019083   12.110610    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816593    0.740143   12.131134    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131274    1.513937   14.279151    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436496    3.778064   14.275410    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502469   -0.003269   16.400720    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816509    2.263214   16.423471    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.132172    3.035943   18.573851    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.812118    0.736075   18.579040    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.106335    1.526507   20.698022    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.440439    3.806891   20.787868    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.140105    4.544411    9.919686    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441873    5.291951   12.137874    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744679    6.040397   14.283357    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123999    4.537583   16.405283    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438000    5.289603   18.529918    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.695536    6.047072   20.755017    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.396851    2.173916   22.461632    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.585249    3.859260    8.226845    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.607902    4.854724   22.718357    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.380884    1.174545    7.957886    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.582475    5.327007    7.885559    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.329485    0.704757   22.865819    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.816781    5.053802   23.086381    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.268440    0.988831    7.612064    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:28:10 -4411.398146  -1.28
iter:   2 11:29:11 -4395.485729  -0.95  -1.35
iter:   3 11:29:58 -4383.181057  -1.89  -1.74
iter:   4 11:30:55 -4382.705360  -2.98  -2.17
iter:   5 11:31:51 -4382.371110  -3.55  -2.25
iter:   6 11:32:38 -4381.791708  -2.49  -2.32
iter:   7 11:34:06 -4381.739660  -3.80  -2.64
iter:   8 11:35:32 -4381.700156c -3.77  -2.74
iter:   9 11:36:40 -4381.705862c -4.10  -2.90
iter:  10 11:37:32 -4381.695830c -4.14  -2.98
iter:  11 11:38:39 -4381.699045c -4.28  -3.04
iter:  12 11:39:52 -4381.691181c -5.23  -3.24
iter:  13 11:41:09 -4381.687352c -5.28  -3.46
iter:  14 11:42:12 -4381.684740c -4.73  -3.54
iter:  15 11:43:10 -4381.685741c -5.11  -3.69
iter:  16 11:44:05 -4381.684840c -5.87  -3.83
iter:  17 11:45:03 -4381.684385c -5.80  -3.94
iter:  18 11:46:20 -4381.684320c -6.35  -4.09c
iter:  19 11:47:14 -4381.684443c -6.46  -4.16c
iter:  20 11:48:01 -4381.684450c -7.04  -4.25c
iter:  21 11:49:50 -4381.684518c -7.21  -4.35c
iter:  22 11:50:52 -4381.684424c -6.49  -4.46c
iter:  23 11:52:03 -4381.684461c -7.42c -4.80c

Converged after 23 iterations.

Dipole moment: (-19.158701, -6.139311, -0.043143) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +453.531031
Potential:     -490.769414
External:        +0.000000
XC:            -4343.432213
Entropy (-ST):   -0.534559
Local:           -0.746585
--------------------------
Free energy:   -4381.951741
Extrapolated:  -4381.684461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.04563    0.92388
  0   324      0.08912    0.71445
  0   325      0.15511    0.44630
  0   326      0.18558    0.34958

  1   323     -0.40124    1.97365
  1   324     -0.35109    1.95686
  1   325     -0.20504    1.82652
  1   326     -0.08362    1.51535


Fermi level: 0.03037

No gap

Forces in eV/Ang:
  0 Cu    0.08184    0.03436   -0.10408
  1 Cu    0.17557   -0.35840    0.07548
  2 Cu   -0.31815    0.08638   -0.07819
  3 Cu    0.05028    0.44924    0.55043
  4 Cu   -0.09606    0.02481   -0.06185
  5 Cu   -0.02296    0.02859   -0.17093
  6 Cu    0.02930    0.02019   -0.07214
  7 Cu    0.02850   -0.01418   -0.14201
  8 Cu    0.00998   -0.00606   -0.04921
  9 Cu    0.01623    0.00514   -0.03108
 10 Cu    0.01655    0.02505   -0.06503
 11 Cu   -0.00774    0.00722   -0.07331
 12 Cu    0.00717    0.00766    0.04101
 13 Cu   -0.01749   -0.00889    0.03387
 14 Cu   -0.01725   -0.01334    0.05888
 15 Cu    0.01152    0.01516    0.07010
 16 Cu   -0.04074   -0.03527    0.27290
 17 Cu   -0.02103    0.03582    0.25498
 18 Cu   -0.02106   -0.02439    0.05879
 19 Cu    0.01278    0.06748    0.17747
 20 Cu   -1.49217   -0.98446   -2.43547
 21 Cu   -0.18871    0.33007   -0.03754
 22 Cu    0.00549    0.09493    0.18563
 23 Cu    0.06022    0.25675    0.32767
 24 Cu    1.50310    0.95966    2.37167
 25 Cu   -0.31740    0.20212    0.05200
 26 Cu   -0.00906    0.00574   -0.05061
 27 Cu   -0.00109   -0.06563   -0.18392
 28 Cu   -0.00785   -0.00840   -0.04391
 29 Cu   -0.00952   -0.04042   -0.06091
 30 Cu   -0.01035    0.00577    0.05166
 31 Cu    0.02361   -0.01856    0.08171
 32 Cu   -0.01307    0.00646    0.24498
 33 Cu   -0.02597    0.00591    0.11974
 34 Cu   -0.09336   -0.01186    0.11472
 35 Cu   -0.20214   -0.20404    0.58714
 36 Cu    0.21842    0.22501   -0.50911
 37 Cu   -0.04549   -0.24820   -0.30714
 38 Cu    0.03849    0.03726   -0.29768
 39 Cu    0.01399   -0.00662   -0.25364
 40 Cu   -0.02726    0.01787   -0.08333
 41 Cu   -0.01146   -0.01944   -0.07271
 42 Cu    0.00642    0.03569    0.06839
 43 Cu    0.00539   -0.00940    0.07469
 44 Cu    0.08769   -0.02277    0.06347
 45 Cu    0.00084    0.00026    0.05365
 46 Cu    0.30854   -0.19433    0.01768
 47 Cu   -0.04311   -0.52131   -0.63475
 48 Cu   -0.11501   -0.29192    0.31610
 49 Cu    0.01745   -0.03731   -0.27563
 50 Cu    0.01841    0.01170   -0.06149
 51 Cu   -0.01608   -0.02313    0.06746
 52 Cu    0.02029   -0.02793    0.16028
 53 Cu    0.32495   -0.08441    0.07771
 54 Cl    1.46693    0.60374    2.43779
 55 Cl   -1.44777   -0.59185   -2.40797
 56 Cl   -0.70695    0.44965   -0.10133
 57 Cl    0.94117   -0.36681    0.24061
 58 Cl   -0.45409   -0.69029    0.41813
 59 Cl    0.66207    1.14044   -1.03808
 60 Cl   -0.15356   -0.89738   -1.23052
 61 Cl   -0.21102    0.63181    1.22895

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.882492   -0.003536    9.985613    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.154673    2.254137    9.963832    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.322691   -0.013130    9.895582    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.583103    2.239873    9.882778    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879278    3.001376   12.103983    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.580294    0.749121   12.145985    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515992    3.014361   12.117615    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.209974    0.758096   12.091113    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510629    1.511748   14.273928    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822127    3.775321   14.274790    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896565    1.504338   14.276710    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204597    3.779225   14.252531    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894238   -0.005017   16.428073    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198429    2.266862   16.409348    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276637    0.002121   16.398314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585146    2.263753   16.411323    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889203    3.021785   18.592746    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576945    0.744470   18.558092    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.503564    3.025335   18.565761    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207917    0.763181   18.587781    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.468175    1.482439   20.690533    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.862176    3.780850   20.721015    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.879167    1.492978   20.777908    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.221365    3.783176   20.742243    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.546843    4.551216    9.985974    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.913604    4.507633    9.973777    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.206505    5.309776   12.094022    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809591    5.274247   12.094637    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125945    6.046553   14.255495    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518352    6.044125   14.280112    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509820    4.530254   16.409474    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891669    4.526369   16.406113    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200337    5.303430   18.566364    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.808346    5.281358   18.593779    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.134766    6.038824   20.691800    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510358    6.041394   20.820119    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.510585   -0.001880    9.852159    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.792842    2.250078    9.934237    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128288    3.019879   12.089508    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817411    0.735781   12.117115    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129948    1.515468   14.276385    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434949    3.778134   14.274565    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502273   -0.001629   16.402524    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816645    2.262621   16.430234    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.140340    3.037586   18.581450    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.813717    0.728958   18.587681    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.106381    1.526200   20.710206    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435459    3.793713   20.802318    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.135106    4.539579    9.902045    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441907    5.293860   12.125230    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743842    6.039899   14.285468    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123038    4.537145   16.408124    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440147    5.288630   18.536174    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.693311    6.048450   20.786371    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.515332    2.066953   22.495602    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.462698    3.967184    8.195628    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.452922    4.857001   22.626075    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.536906    1.173599    8.053056    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.493851    5.192822    7.969489    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.419496    0.854076   22.767830    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.805079    5.053922   23.049494    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.284842    0.980989    7.652219    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:54:31 -4401.768005  -1.30
iter:   2 11:56:23 -4390.728685  -1.17  -1.46
iter:   3 11:58:01 -4383.493384  -2.20  -1.87
iter:   4 11:58:56 -4383.345627  -3.28  -2.36
iter:   5 12:00:18 -4383.536300c -3.12  -2.39
iter:   6 12:01:11 -4382.950946  -2.72  -2.32
iter:   7 12:02:00 -4382.890247  -3.71  -2.75
iter:   8 12:02:55 -4382.877139c -3.80  -2.87
iter:   9 12:03:52 -4382.869810c -4.50  -3.03
iter:  10 12:04:39 -4382.868839c -4.21  -3.15
iter:  11 12:05:35 -4382.867281c -5.31  -3.45
iter:  12 12:06:31 -4382.866713c -4.84  -3.50
iter:  13 12:07:17 -4382.866073c -4.95  -3.47
iter:  14 12:08:18 -4382.866076c -5.80  -3.68
iter:  15 12:09:18 -4382.864952c -5.76  -3.80
iter:  16 12:10:13 -4382.864319c -5.32  -3.92
iter:  17 12:11:12 -4382.864319c -6.78  -4.21c
iter:  18 12:12:09 -4382.864402c -6.40  -4.27c
iter:  19 12:13:07 -4382.864391c -7.28  -4.34c
iter:  20 12:14:01 -4382.864352c -6.38  -4.33c
iter:  21 12:15:02 -4382.864354c -7.67c -4.67c

Converged after 21 iterations.

Dipole moment: (-17.194533, -5.184543, -0.051257) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +458.026366
Potential:     -495.003947
External:        +0.000000
XC:            -4344.890226
Entropy (-ST):   -0.513313
Local:           -0.739890
--------------------------
Free energy:   -4383.121010
Extrapolated:  -4382.864354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.14824    0.93692
  0   324      0.19069    0.73132
  0   325      0.26021    0.44678
  0   326      0.30318    0.31532

  1   323     -0.36432    1.98660
  1   324     -0.30668    1.97628
  1   325     -0.12166    1.85816
  1   326      0.01604    1.53551


Fermi level: 0.13560

No gap

Forces in eV/Ang:
  0 Cu    0.13457    0.06769   -0.01291
  1 Cu    0.27258   -0.16048    0.01321
  2 Cu   -0.36627    0.04207    0.07051
  3 Cu   -0.01042    0.89072    1.42693
  4 Cu   -0.05228    0.05162   -0.03731
  5 Cu   -0.02044    0.01900   -0.16809
  6 Cu    0.01093   -0.01821   -0.06356
  7 Cu    0.03286   -0.01936   -0.13020
  8 Cu    0.01505   -0.00847   -0.06518
  9 Cu    0.01620    0.00298   -0.04158
 10 Cu    0.01529    0.02371   -0.07847
 11 Cu   -0.00981    0.00562   -0.05899
 12 Cu    0.00597    0.00939    0.06589
 13 Cu   -0.01736   -0.00707    0.04250
 14 Cu   -0.01668   -0.01657    0.08815
 15 Cu    0.01026    0.01229    0.08523
 16 Cu   -0.00712   -0.03729    0.25115
 17 Cu   -0.02148    0.03555    0.26250
 18 Cu   -0.00560    0.01441    0.04875
 19 Cu   -0.06629    0.01982    0.04427
 20 Cu   -0.52521   -0.16153   -0.79612
 21 Cu   -0.28382    0.14243    0.02471
 22 Cu    0.21905    0.43007   -0.94842
 23 Cu    0.05998    0.21058    0.24489
 24 Cu    0.53236    0.16100    0.80409
 25 Cu   -0.23257    0.22887    0.12103
 26 Cu   -0.04828   -0.01285    0.00472
 27 Cu    0.06339   -0.01089   -0.04101
 28 Cu   -0.00548   -0.00982   -0.07043
 29 Cu   -0.00945   -0.03527   -0.07285
 30 Cu   -0.01591    0.00774    0.06468
 31 Cu    0.02470   -0.01551    0.09917
 32 Cu   -0.00409   -0.01748    0.24318
 33 Cu   -0.03225    0.00940    0.10937
 34 Cu   -0.13781   -0.05953    0.02969
 35 Cu   -0.20198   -0.19290    0.38444
 36 Cu    0.19663    0.17907   -0.30279
 37 Cu   -0.04395   -0.19632   -0.20630
 38 Cu    0.01192    0.02248   -0.25544
 39 Cu    0.00942    0.01732   -0.24803
 40 Cu   -0.02927    0.01548   -0.10144
 41 Cu   -0.00965   -0.01557   -0.08946
 42 Cu    0.00624    0.03021    0.07809
 43 Cu    0.00680   -0.00758    0.05863
 44 Cu    0.03998   -0.05192    0.03911
 45 Cu    0.04397    0.01935   -0.00268
 46 Cu    0.19475   -0.21503   -0.03965
 47 Cu    0.03714   -0.93450   -1.48076
 48 Cu   -0.30145   -0.70264    1.75106
 49 Cu    0.02388   -0.03304   -0.27163
 50 Cu    0.01709    0.01484   -0.09386
 51 Cu   -0.01298   -0.02113    0.07831
 52 Cu    0.01648   -0.01502    0.16017
 53 Cu    0.37143   -0.05128   -0.05937
 54 Cl    0.66857    0.14910    0.83467
 55 Cl   -0.62817   -0.17106   -0.89210
 56 Cl   -0.49214    0.92945    0.99901
 57 Cl    0.63896   -0.85750   -0.91273
 58 Cl   -0.02690    0.09222   -1.30375
 59 Cl    0.19574    0.36074    0.36999
 60 Cl   -0.10980   -0.59974   -1.26839
 61 Cl   -0.15004    0.44176    1.21302

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895971    0.004950    9.975153    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.178682    2.246408    9.964425    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.295299   -0.012281    9.876200    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585849    2.329190    9.998984    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.868865    3.004340   12.094702    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.576877    0.750685   12.126831    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519845    3.011190   12.109832    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.214529    0.753452   12.072273    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512328    1.510971   14.267311    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824619    3.774894   14.270871    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898308    1.506250   14.267498    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203562    3.779827   14.242104    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894079   -0.003829   16.432712    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195814    2.266774   16.413349    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275957    0.001141   16.404193    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587135    2.264266   16.418795    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886646    3.018386   18.629493    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575200    0.745262   18.589306    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500353    3.028302   18.572271    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199092    0.764076   18.596525    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.411089    1.467303   20.602190    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.837138    3.786988   20.724082    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.902772    1.533258   20.704954    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.235502    3.802760   20.785430    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.604563    4.566607   10.075304    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.898315    4.526126    9.975688    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200312    5.314815   12.088330    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817978    5.274171   12.086433    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126149    6.045339   14.250412    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517700    6.040019   14.272997    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507944    4.530751   16.415959    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894780    4.523534   16.416204    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.199070    5.305374   18.597360    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.803876    5.285260   18.610340    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.121280    6.031459   20.702784    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.491327    6.016928   20.892154    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.529831    0.022022    9.785888    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.779730    2.231430    9.893308    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130827    3.021949   12.051799    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818760    0.733754   12.085483    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126446    1.517988   14.265628    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432847    3.777102   14.266507    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502568    0.002041   16.410403    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817327    2.261547   16.440473    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.149617    3.034354   18.590740    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.819645    0.724457   18.593898    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.118454    1.508901   20.716784    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435825    3.699503   20.680296    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.102680    4.470808   10.056931    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443934    5.293172   12.092998    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744357    6.040664   14.279364    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121247    4.535178   16.416992    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443266    5.286923   18.554146    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.720960    6.046617   20.806841    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.654006    1.969483   22.549596    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.323963    4.062980    8.137505    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.279681    4.942607   22.646840    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.720124    1.094445    8.040183    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.422076    5.097808    7.901887    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.504484    0.997670   22.743015    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.787129    5.015631   22.917691    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.289811    1.002886    7.781374    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:16:28 -4390.915140  -1.06
iter:   2 12:17:29 -4393.602144  -1.66  -1.75
iter:   3 12:18:30 -4392.180896  -1.76  -1.79
iter:   4 12:19:35 -4385.203643  -2.32  -1.81
iter:   5 12:20:29 -4384.522927  -2.82  -2.19
iter:   6 12:21:20 -4384.317032  -2.63  -2.32
iter:   7 12:22:12 -4384.183310  -3.50  -2.52
iter:   8 12:23:06 -4384.161336c -3.26  -2.65
iter:   9 12:24:18 -4384.145089c -3.63  -2.81
iter:  10 12:25:27 -4384.118813c -4.17  -3.06
iter:  11 12:26:17 -4384.114077c -4.55  -3.19
iter:  12 12:27:10 -4384.115919c -4.96  -3.27
iter:  13 12:28:05 -4384.112526c -5.26  -3.28
iter:  14 12:28:53 -4384.112491c -5.56  -3.48
iter:  15 12:29:48 -4384.111137c -5.43  -3.63
iter:  16 12:32:01 -4384.111262c -5.56  -3.84
iter:  17 12:33:34 -4384.111179c -6.16  -3.93
iter:  18 12:34:26 -4384.110998c -5.90  -4.03c
iter:  19 12:35:42 -4384.111086c -6.41  -4.16c
iter:  20 12:36:47 -4384.110946c -6.63  -4.15c
iter:  21 12:37:49 -4384.110943c -7.21  -4.39c
iter:  22 12:39:16 -4384.110955c -7.05  -4.43c
iter:  23 12:40:41 -4384.110957c -7.97c -4.69c

Converged after 23 iterations.

Dipole moment: (-14.116575, -5.839693, 0.028075) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +448.223507
Potential:     -487.584117
External:        +0.000000
XC:            -4343.758351
Entropy (-ST):   -0.518648
Local:           -0.732671
--------------------------
Free energy:   -4384.370281
Extrapolated:  -4384.110957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.12647    0.96472
  0   324      0.18050    0.70374
  0   325      0.22808    0.50450
  0   326      0.30235    0.27663

  1   323     -0.37362    1.98565
  1   324     -0.32852    1.97757
  1   325     -0.14084    1.86204
  1   326     -0.02176    1.60807


Fermi level: 0.11941

No gap

Forces in eV/Ang:
  0 Cu    0.04695    0.10072   -0.18862
  1 Cu    0.12667    0.13715   -0.11397
  2 Cu    0.00378    0.12071   -0.02042
  3 Cu   -0.03438   -0.30653   -0.11032
  4 Cu    0.14306    0.08658    0.12915
  5 Cu   -0.00871   -0.05507   -0.09111
  6 Cu   -0.01119   -0.06744    0.00967
  7 Cu    0.02727   -0.02643   -0.07155
  8 Cu    0.01448   -0.01483   -0.06821
  9 Cu    0.01020   -0.00340   -0.03086
 10 Cu   -0.00192    0.00341   -0.06672
 11 Cu   -0.00814    0.00053   -0.01363
 12 Cu   -0.01295    0.00615    0.05412
 13 Cu   -0.01133    0.00044    0.02987
 14 Cu    0.00338   -0.01387    0.08121
 15 Cu    0.00684   -0.00289    0.06428
 16 Cu    0.17235    0.03267   -0.14980
 17 Cu   -0.04824   -0.04615    0.13462
 18 Cu    0.00540    0.06292   -0.01319
 19 Cu   -0.10479   -0.12804   -0.29500
 20 Cu    0.38533    0.20984    0.39666
 21 Cu   -0.11936   -0.12339    0.10842
 22 Cu    0.03237    0.03932   -0.64391
 23 Cu   -0.06284    0.01806    0.11821
 24 Cu   -0.40114   -0.20239   -0.41875
 25 Cu   -0.05936    0.19128   -0.03814
 26 Cu   -0.04546   -0.01764    0.07926
 27 Cu    0.03525    0.17888    0.38288
 28 Cu    0.01387   -0.00593   -0.05412
 29 Cu   -0.00239   -0.00312   -0.04929
 30 Cu   -0.01576    0.01223    0.06615
 31 Cu    0.00740   -0.00284    0.08463
 32 Cu    0.00480   -0.03285    0.16046
 33 Cu   -0.02823    0.01821    0.07006
 34 Cu   -0.00056   -0.17304    0.15320
 35 Cu    0.08526    0.17724    0.02093
 36 Cu   -0.16587   -0.29052   -0.03172
 37 Cu    0.06676   -0.01060   -0.11305
 38 Cu   -0.15043   -0.17407    0.31272
 39 Cu    0.00014    0.03017   -0.15307
 40 Cu   -0.01045    0.00314   -0.08513
 41 Cu   -0.00699    0.00257   -0.06382
 42 Cu    0.00144   -0.00015    0.05168
 43 Cu    0.00592   -0.00093    0.01232
 44 Cu   -0.15408   -0.09448   -0.12740
 45 Cu    0.04943    0.02214   -0.06798
 46 Cu   -0.00412   -0.18746    0.03201
 47 Cu    0.03166    0.34781    0.13650
 48 Cu    0.21366    0.34292   -0.50257
 49 Cu    0.08847    0.08222   -0.07243
 50 Cu   -0.00536    0.01161   -0.08504
 51 Cu    0.00372   -0.00411    0.06381
 52 Cu    0.00554    0.05686    0.09684
 53 Cu   -0.00484   -0.13212    0.00551
 54 Cl    0.08727    0.00674   -0.20791
 55 Cl   -0.04146   -0.03203    0.20198
 56 Cl   -0.30884    0.25843   -0.41038
 57 Cl    0.38218   -0.24707    0.38521
 58 Cl   -0.20720   -0.25057    0.48287
 59 Cl    0.05255    0.08358    0.48208
 60 Cl   -0.11069   -0.43804   -0.83890
 61 Cl    0.03157    0.44673    0.79490

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.906457    0.019595    9.948051    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.200946    2.260011    9.952440    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.287182   -0.000086    9.858085    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584518    2.333163   10.026500    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878156    3.014059   12.102896    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.574136    0.745403   12.108582    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521082    3.002376   12.107217    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.219667    0.747941   12.055189    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514615    1.509103   14.257342    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.826985    3.774145   14.266065    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898887    1.507265   14.256240    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202260    3.780145   14.235008    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.892419   -0.002616   16.439759    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193276    2.266965   16.418082    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276326   -0.000530   16.414326    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588966    2.263963   16.428361    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.903276    3.020545   18.632230    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.569489    0.739883   18.617901    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498802    3.036603   18.574051    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.183780    0.750605   18.570281    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.426053    1.482764   20.603554    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.815250    3.774239   20.736950    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.916223    1.552888   20.614254    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.237077    3.812360   20.821374    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.588166    4.552107   10.071990    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.887988    4.552695    9.969353    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.192578    5.316911   12.092504    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.825711    5.293339   12.122265    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127923    6.044143   14.243187    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517265    6.037820   14.264902    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505423    4.532168   16.425635    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897034    4.521682   16.429368    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198794    5.303810   18.629120    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.798680    5.289671   18.626266    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.115793    6.009717   20.726002    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.492858    6.024080   20.934205    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.520090    0.002911    9.744357    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.778820    2.222855    9.858353    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.116359    3.004320   12.065751    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819457    0.734980   12.054195    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123726    1.519649   14.252007    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.430902    3.777101   14.256701    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502746    0.003735   16.419139    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818235    2.260909   16.447310    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.138724    3.023619   18.582684    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.827736    0.723025   18.591232    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.120926    1.483166   20.726061    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.438261    3.697706   20.652998    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.111464    4.479645   10.060115    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.454031    5.302369   12.070529    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743651    6.041994   14.268838    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120754    4.533972   16.427705    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.445578    5.292171   18.572396    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.728997    6.032800   20.823805    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.742464    1.897266   22.542746    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.239102    4.132016    8.142589    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.138657    5.002639   22.587422    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.871732    1.038069    8.100025    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.349680    5.000488    7.945469    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.564897    1.098293   22.764178    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.765895    4.959527   22.773017    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.301045    1.052865    7.921202    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:42:19 -4395.464307  -1.43
iter:   2 12:43:18 -4388.075165  -1.49  -1.66
iter:   3 12:44:33 -4385.989888  -2.35  -2.05
iter:   4 12:45:35 -4384.946680  -2.86  -2.18
iter:   5 12:46:23 -4384.596728  -3.53  -2.40
iter:   6 12:47:22 -4384.504435  -3.06  -2.59
iter:   7 12:48:26 -4384.483139c -3.97  -2.91
iter:   8 12:49:21 -4384.479166c -3.78  -2.97
iter:   9 12:50:22 -4384.480761c -4.42  -3.11
iter:  10 12:51:29 -4384.469863c -4.35  -3.26
iter:  11 12:52:25 -4384.469744c -4.82  -3.46
iter:  12 12:53:18 -4384.470470c -5.22  -3.47
iter:  13 12:54:07 -4384.468764c -5.52  -3.51
iter:  14 12:55:01 -4384.467979c -5.21  -3.74
iter:  15 12:56:11 -4384.467944c -6.50  -3.93
iter:  16 12:57:25 -4384.467887c -5.60  -4.00
iter:  17 12:58:28 -4384.467823c -6.13  -4.27c
iter:  18 12:59:17 -4384.467822c -7.25  -4.40c
iter:  19 13:00:10 -4384.467804c -7.09  -4.44c
iter:  20 13:01:05 -4384.467812c -7.53c -4.49c

Converged after 20 iterations.

Dipole moment: (-12.630367, -6.003877, -0.032633) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +459.897427
Potential:     -497.160960
External:        +0.000000
XC:            -4346.257444
Entropy (-ST):   -0.519669
Local:           -0.686999
--------------------------
Free energy:   -4384.727646
Extrapolated:  -4384.467812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.25581    1.03379
  0   324      0.32964    0.67668
  0   325      0.36382    0.53298
  0   326      0.44401    0.28024

  1   323     -0.21947    1.98400
  1   324     -0.18735    1.97801
  1   325      0.01602    1.84338
  1   326      0.11254    1.63527


Fermi level: 0.26257

No gap

Forces in eV/Ang:
  0 Cu    0.07232   -0.12448    0.13168
  1 Cu   -0.02278    0.14581    0.01949
  2 Cu    0.09330    0.01818    0.13482
  3 Cu   -0.01487   -0.23929   -0.08177
  4 Cu    0.11043    0.04825    0.06474
  5 Cu    0.01830   -0.04592   -0.03403
  6 Cu    0.00471    0.00846   -0.01699
  7 Cu   -0.00538    0.00883   -0.05348
  8 Cu    0.00575   -0.02029   -0.03136
  9 Cu   -0.01854   -0.00459    0.05369
 10 Cu   -0.01160   -0.01968   -0.03034
 11 Cu    0.01051    0.00346    0.06513
 12 Cu   -0.04285   -0.01347   -0.02323
 13 Cu    0.01336    0.00337   -0.04463
 14 Cu    0.01167   -0.01342    0.02636
 15 Cu   -0.00172   -0.02030    0.01348
 16 Cu    0.10801    0.15463   -0.32465
 17 Cu   -0.08376   -0.06970   -0.02944
 18 Cu   -0.00159   -0.00304    0.01405
 19 Cu    0.10062   -0.11234   -0.13584
 20 Cu    0.25792    0.05259    0.26449
 21 Cu    0.03304   -0.14055   -0.01912
 22 Cu   -0.08615   -0.27705    0.28146
 23 Cu   -0.20393   -0.29986   -0.31854
 24 Cu   -0.23357   -0.05826   -0.22626
 25 Cu   -0.08228    0.06412    0.15407
 26 Cu    0.03747   -0.02691    0.03213
 27 Cu   -0.03399    0.04770    0.04503
 28 Cu    0.04335    0.01470    0.03305
 29 Cu   -0.02060    0.02936    0.04629
 30 Cu   -0.00945    0.01878    0.03442
 31 Cu   -0.01077    0.02762    0.02814
 32 Cu   -0.00253   -0.02157    0.07707
 33 Cu    0.00155   -0.00896    0.05662
 34 Cu   -0.09136    0.12505   -0.10629
 35 Cu    0.36278    0.52530   -0.53584
 36 Cu   -0.35347   -0.46746    0.57458
 37 Cu    0.20431    0.32020    0.38072
 38 Cu   -0.10141   -0.03270    0.18873
 39 Cu   -0.00200    0.01526   -0.08044
 40 Cu    0.00934   -0.04219   -0.00035
 41 Cu    0.00455    0.02237    0.00136
 42 Cu    0.01315   -0.02690   -0.02458
 43 Cu   -0.01139   -0.00679   -0.06235
 44 Cu   -0.11082   -0.04722   -0.05934
 45 Cu   -0.03432    0.02120   -0.03522
 46 Cu    0.14019   -0.07748   -0.12594
 47 Cu   -0.01405    0.26500    0.15941
 48 Cu   -0.00587    0.16228    0.10604
 49 Cu    0.01602    0.02808    0.01563
 50 Cu   -0.00997    0.01359   -0.01466
 51 Cu    0.01402    0.01801    0.03363
 52 Cu   -0.00955    0.03489    0.02699
 53 Cu   -0.09539   -0.02138   -0.13013
 54 Cl   -0.10731    0.06968    0.02782
 55 Cl    0.12976   -0.08674   -0.05700
 56 Cl   -0.07595    0.10755   -0.01070
 57 Cl    0.09791   -0.09469   -0.05512
 58 Cl   -0.05337   -0.01173   -0.23300
 59 Cl    0.07247    0.07107   -0.08075
 60 Cl   -0.17825   -0.36137    0.25510
 61 Cl    0.15007    0.35030   -0.34666

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.915007    0.011915    9.954327    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.204719    2.273982    9.951207    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.291963    0.005903    9.871578    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.582035    2.308213   10.025900    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.891929    3.021335   12.112491    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.575433    0.739973   12.101785    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521079    3.001262   12.105609    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.220129    0.748046   12.047841    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515626    1.506825   14.252143    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825713    3.773741   14.269549    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897921    1.505876   14.251173    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202875    3.780511   14.240189    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888404   -0.003569   16.439914    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.194052    2.267154   16.415378    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277226   -0.002293   16.419869    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.589017    2.262274   16.432143    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.917802    3.034736   18.600389    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.560525    0.732943   18.620891    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498950    3.038010   18.575169    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.189501    0.737435   18.550182    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.452192    1.488700   20.625974    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.812487    3.760932   20.738361    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.910290    1.531983   20.615270    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.217102    3.788626   20.797581    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.563768    4.545760   10.052000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.876122    4.566049    9.983282    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194424    5.313442   12.098018    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.823816    5.302401   12.136981    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132008    6.045204   14.243862    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515291    6.040051   14.266958    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504053    4.534251   16.431057    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896442    4.523997   16.435025    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198721    5.300582   18.641934    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.797865    5.289218   18.633694    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.106861    6.015404   20.721110    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.525452    6.074220   20.888776    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.485907   -0.045554    9.793700    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.799117    2.248722    9.888112    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.103113    2.996558   12.090444    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819343    0.737581   12.041265    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124065    1.516093   14.248792    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431112    3.778949   14.254220    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504020    0.001579   16.419082    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817460    2.260249   16.442351    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.124502    3.016229   18.573643    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.826219    0.726186   18.585771    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.135757    1.468854   20.714969    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.438217    3.725711   20.660656    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.115917    4.500119   10.063928    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.458246    5.306750   12.068060    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742867    6.043695   14.264143    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122020    4.535239   16.433014    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.444919    5.296755   18.578708    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.724073    6.026174   20.810320    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.737853    1.916797   22.555091    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.247629    4.110167    8.127292    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.129244    5.025605   22.584581    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.887189    1.017243    8.097328    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.343049    4.998795    7.930865    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.570442    1.103482   22.773822    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.746590    4.906987   22.761163    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.311882    1.103047    7.923273    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:02:26 -4385.254455  -2.01
iter:   2 13:03:20 -4384.779146  -2.97  -2.38
iter:   3 13:04:12 -4384.752683  -3.77  -2.67
iter:   4 13:05:08 -4384.744369c -3.81  -2.72
iter:   5 13:06:10 -4384.686345c -3.44  -2.76
iter:   6 13:07:21 -4384.667403c -3.92  -3.05
iter:   7 13:08:25 -4384.667218c -4.60  -3.29
iter:   8 13:09:17 -4384.664580c -5.10  -3.43
iter:   9 13:10:10 -4384.664678c -4.99  -3.52
iter:  10 13:11:06 -4384.664308c -6.05  -3.72
iter:  11 13:12:51 -4384.664157c -6.27  -3.77
iter:  12 13:14:03 -4384.663828c -5.46  -3.80
iter:  13 13:15:16 -4384.663767c -6.35  -4.04c
iter:  14 13:16:12 -4384.663690c -6.61  -4.17c
iter:  15 13:17:29 -4384.663660c -6.24  -4.27c
iter:  16 13:18:49 -4384.663657c -7.60c -4.54c

Converged after 16 iterations.

Dipole moment: (-11.084189, -3.829600, -0.011660) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +455.476092
Potential:     -493.528083
External:        +0.000000
XC:            -4345.612144
Entropy (-ST):   -0.519454
Local:           -0.739796
--------------------------
Free energy:   -4384.923385
Extrapolated:  -4384.663657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.22238    1.03993
  0   324      0.29531    0.68627
  0   325      0.34116    0.49654
  0   326      0.40401    0.29955

  1   323     -0.25383    1.98434
  1   324     -0.21903    1.97790
  1   325     -0.01537    1.84220
  1   326      0.07771    1.64302


Fermi level: 0.23037

No gap

Forces in eV/Ang:
  0 Cu   -0.01530   -0.10764    0.08640
  1 Cu   -0.01683    0.05822   -0.03053
  2 Cu   -0.00422    0.00825    0.05266
  3 Cu    0.01202   -0.05561   -0.01408
  4 Cu    0.00753   -0.00576   -0.00730
  5 Cu    0.01731    0.00058    0.01507
  6 Cu   -0.00146    0.04991   -0.00269
  7 Cu   -0.01257    0.04419    0.00192
  8 Cu    0.00026   -0.01137   -0.02457
  9 Cu   -0.02297    0.00724    0.07820
 10 Cu   -0.00776   -0.01672   -0.01057
 11 Cu    0.01648    0.00440    0.07510
 12 Cu   -0.03242   -0.01361   -0.04157
 13 Cu    0.02208   -0.00919   -0.08050
 14 Cu   -0.00068   -0.00970   -0.00040
 15 Cu   -0.00765   -0.01860   -0.02453
 16 Cu   -0.04057    0.00554   -0.07814
 17 Cu    0.00053    0.00434   -0.11696
 18 Cu   -0.00061   -0.05214    0.01350
 19 Cu    0.08647    0.01774    0.05066
 20 Cu    0.08914   -0.03164    0.10812
 21 Cu    0.01673   -0.05643    0.01871
 22 Cu    0.01262   -0.06506    0.13682
 23 Cu   -0.07759   -0.11894   -0.21542
 24 Cu   -0.09781    0.02362   -0.11381
 25 Cu    0.04324   -0.07189   -0.00106
 26 Cu    0.05515   -0.00867    0.01439
 27 Cu   -0.05240   -0.04211   -0.07834
 28 Cu    0.02702    0.01349    0.04583
 29 Cu   -0.01597    0.02303    0.06179
 30 Cu   -0.00166    0.01004    0.02679
 31 Cu   -0.01220    0.04086   -0.02572
 32 Cu    0.00058    0.01315    0.02312
 33 Cu    0.00926   -0.04192    0.00432
 34 Cu   -0.01978    0.13298   -0.09330
 35 Cu    0.04502    0.01750   -0.11223
 36 Cu   -0.00097    0.04276    0.10794
 37 Cu    0.06871    0.09142    0.20027
 38 Cu    0.03259    0.05186    0.03072
 39 Cu   -0.00257   -0.01917   -0.02142
 40 Cu    0.01308   -0.04444    0.03309
 41 Cu    0.00691    0.01497    0.03419
 42 Cu    0.01689   -0.02373   -0.05916
 43 Cu   -0.01696   -0.00640   -0.07180
 44 Cu    0.00282    0.00664    0.02367
 45 Cu   -0.05600    0.00581   -0.00906
 46 Cu    0.01395    0.06149   -0.00409
 47 Cu   -0.01580    0.03361    0.01239
 48 Cu   -0.07194   -0.00840    0.09418
 49 Cu   -0.02553   -0.02063    0.11309
 50 Cu    0.00009    0.00789    0.00834
 51 Cu    0.00602    0.01409    0.01339
 52 Cu   -0.01461   -0.01176   -0.01176
 53 Cu    0.00358    0.00438   -0.06654
 54 Cl    0.01711    0.02949   -0.05505
 55 Cl   -0.00046   -0.03704    0.08173
 56 Cl   -0.08031    0.10643    0.03093
 57 Cl    0.09080   -0.07947   -0.01063
 58 Cl   -0.02828   -0.01691   -0.09610
 59 Cl    0.04234    0.04803   -0.11265
 60 Cl   -0.01252   -0.08968   -0.20361
 61 Cl   -0.01359    0.10583    0.23223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.916988   -0.002326    9.963819    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.206304    2.286686    9.945865    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.291811    0.010089    9.879470    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.582846    2.294810   10.027032    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.897761    3.023850   12.115099    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.577635    0.737853   12.099285    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521169    3.006247   12.104321    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.219323    0.752928   12.043574    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516235    1.504491   14.246324    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822742    3.774429   14.279887    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896745    1.503483   14.246944    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204981    3.781223   14.250190    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.882909   -0.005422   16.435491    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196736    2.266086   16.404992    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277461   -0.004230   16.422597    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588317    2.259388   16.431325    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.918812    3.040010   18.581883    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.557191    0.730745   18.610751    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498632    3.032783   18.577556    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.200473    0.734255   18.548033    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.470292    1.486537   20.642130    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.811221    3.748702   20.742432    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.911520    1.519492   20.624293    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.201726    3.767745   20.768128    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.544992    4.546858   10.035587    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.876495    4.564152    9.986579    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201042    5.311721   12.101668    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817537    5.301839   12.134972    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.136859    6.047077   14.249054    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512624    6.043311   14.274399    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503130    4.536304   16.437195    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895026    4.529567   16.435076    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198690    5.301201   18.652771    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.798146    5.284393   18.638600    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.100871    6.031519   20.710762    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.541052    6.092182   20.867136    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.474541   -0.056615    9.816133    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.813557    2.266923    9.917607    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.101701    2.998889   12.102443    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819096    0.735974   12.030634    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125459    1.509656   14.250358    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431782    3.781383   14.256617    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506551   -0.001804   16.412680    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815197    2.259148   16.432803    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119649    3.013678   18.573268    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.819624    0.727530   18.582979    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.142663    1.469245   20.712353    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436292    3.737384   20.661365    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.108866    4.505782   10.077375    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.457417    5.306496   12.078468    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742554    6.045347   14.262640    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123071    4.537237   16.437609    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443210    5.297191   18.581439    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.724096    6.023205   20.800574    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.752739    1.916250   22.554511    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.236315    4.108755    8.130212    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.096146    5.052925   22.578707    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.924824    0.994468    8.104290    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.326821    4.981363    7.921424    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.587110    1.127186   22.761066    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.736315    4.872788   22.714609    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.315021    1.137415    7.969963    ( 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 13:20:39 -4384.786154  -2.47
iter:   2 13:21:45 -4384.756940  -3.84  -2.82
iter:   3 13:22:59 -4384.731619c -3.86  -2.91
iter:   4 13:24:13 -4384.730238c -4.18  -3.13
iter:   5 13:25:22 -4384.729980c -4.85  -3.29
iter:   6 13:26:27 -4384.725734c -4.78  -3.29
iter:   7 13:27:28 -4384.725242c -5.58  -3.51
iter:   8 13:28:22 -4384.724784c -5.25  -3.64
iter:   9 13:29:15 -4384.724628c -6.06  -3.84
iter:  10 13:30:07 -4384.724477c -6.55  -3.97
iter:  11 13:31:05 -4384.724500c -6.16  -4.04c
iter:  12 13:32:12 -4384.724429c -6.54  -4.11c
iter:  13 13:33:02 -4384.724394c -7.16  -4.27c
iter:  14 13:33:54 -4384.724389c -7.42c -4.39c

Converged after 14 iterations.

Dipole moment: (-10.292844, -2.565778, 0.007018) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +457.481781
Potential:     -495.107655
External:        +0.000000
XC:            -4346.128543
Entropy (-ST):   -0.519036
Local:           -0.710453
--------------------------
Free energy:   -4384.983907
Extrapolated:  -4384.724389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.23344    1.05875
  0   324      0.30731    0.69905
  0   325      0.36042    0.48018
  0   326      0.41825    0.30104

  1   323     -0.23639    1.98393
  1   324     -0.20474    1.97801
  1   325      0.00267    1.83748
  1   326      0.08797    1.65623


Fermi level: 0.24520

No gap

Forces in eV/Ang:
  0 Cu   -0.01986   -0.07297    0.08112
  1 Cu   -0.01891   -0.03866   -0.01235
  2 Cu   -0.02896    0.00040    0.03536
  3 Cu    0.01956    0.02507   -0.00087
  4 Cu   -0.02069   -0.01237   -0.01373
  5 Cu    0.00441    0.02021    0.04986
  6 Cu   -0.00671    0.04822    0.02262
  7 Cu   -0.01204    0.03648    0.03502
  8 Cu    0.00556    0.00100   -0.03878
  9 Cu   -0.00407    0.01943    0.03384
 10 Cu   -0.00126   -0.00386   -0.01201
 11 Cu    0.00585    0.00783    0.03149
 12 Cu    0.01785   -0.00216   -0.00640
 13 Cu    0.00703   -0.02167   -0.04145
 14 Cu   -0.02265   -0.00456   -0.00128
 15 Cu   -0.00848    0.00291   -0.03399
 16 Cu   -0.07653   -0.07575    0.01690
 17 Cu    0.04860    0.04172   -0.08716
 18 Cu    0.00089   -0.05493   -0.01722
 19 Cu    0.01411    0.06377    0.05741
 20 Cu   -0.00334   -0.05092    0.01572
 21 Cu    0.01456    0.03143    0.00991
 22 Cu    0.04661    0.08275   -0.18715
 23 Cu   -0.03335   -0.07528   -0.22450
 24 Cu    0.00489    0.05045   -0.02835
 25 Cu   -0.03215   -0.05213    0.03033
 26 Cu    0.02016   -0.00350    0.01728
 27 Cu   -0.03925   -0.04113   -0.02705
 28 Cu   -0.02262   -0.00154    0.00802
 29 Cu    0.00746   -0.00331    0.01880
 30 Cu   -0.00270   -0.00344    0.03920
 31 Cu   -0.00193    0.02087   -0.03029
 32 Cu    0.00086    0.02228   -0.04830
 33 Cu    0.00858   -0.03570   -0.03745
 34 Cu    0.02848    0.06573   -0.08900
 35 Cu   -0.07186   -0.13446   -0.05961
 36 Cu    0.06676    0.10294    0.05335
 37 Cu    0.02954    0.06501    0.19672
 38 Cu    0.07197    0.03562    0.02621
 39 Cu    0.00305   -0.02171    0.05376
 40 Cu    0.00247   -0.01163    0.01506
 41 Cu    0.00328   -0.00744    0.03655
 42 Cu   -0.00098   -0.00300   -0.03106
 43 Cu   -0.00489   -0.00579   -0.02647
 44 Cu    0.02551    0.00983    0.01942
 45 Cu   -0.01946    0.00209   -0.01301
 46 Cu    0.01550    0.06184   -0.03602
 47 Cu   -0.01847   -0.02350   -0.01202
 48 Cu   -0.00879   -0.03098   -0.04628
 49 Cu   -0.01669   -0.02787    0.09441
 50 Cu    0.01843    0.00014    0.00324
 51 Cu   -0.00414    0.00068    0.01244
 52 Cu   -0.00838   -0.02302   -0.04324
 53 Cu    0.03073    0.00487   -0.03956
 54 Cl    0.03800    0.02652    0.07304
 55 Cl   -0.01821   -0.03666   -0.07205
 56 Cl   -0.02618    0.06380    0.05175
 57 Cl    0.00944   -0.03303   -0.05150
 58 Cl    0.00672   -0.01618    0.07157
 59 Cl   -0.03450   -0.03353    0.20674
 60 Cl    0.03348    0.02322   -0.13349
 61 Cl   -0.02971    0.01768    0.13607

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.916283   -0.023599    9.982961    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.204749    2.291695    9.940265    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.288662    0.014095    9.893290    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585563    2.282559   10.024719    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.901319    3.024865   12.116835    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.580109    0.738423   12.104157    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.520066    3.016397   12.106623    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.216975    0.761649   12.045275    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517495    1.502720   14.236435    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819829    3.777583   14.292322    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895565    1.501073   14.242006    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207370    3.782826   14.262695    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.881043   -0.007183   16.431499    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199798    2.262349   16.391571    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274594   -0.006446   16.425023    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586565    2.257576   16.426409    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.911028    3.035141   18.565574    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.560429    0.734176   18.590934    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498766    3.021569   18.576734    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.211201    0.739168   18.551421    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.486918    1.478443   20.660005    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.812554    3.743148   20.746723    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.917109    1.518208   20.606705    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.183026    3.739403   20.711626    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.528293    4.554045   10.015965    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870800    4.557079    9.995137    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208951    5.309139   12.107764    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807108    5.296911   12.132200    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.137623    6.048357   14.253924    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511533    6.045562   14.282640    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502007    4.537535   16.447403    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893575    4.536778   16.431379    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198854    5.304059   18.654189    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.799603    5.275781   18.637099    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.099901    6.052792   20.690120    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.546658    6.093521   20.834603    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.470941   -0.057293    9.848788    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.831114    2.292225    9.971051    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.108767    3.004324   12.119377    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819272    0.732428   12.030123    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126946    1.502979   14.253439    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432844    3.782297   14.263183    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508363   -0.004992   16.403697    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.812822    2.257542   16.421349    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.117412    3.012292   18.573964    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.811867    0.729607   18.578056    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.151601    1.476448   20.703558    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432501    3.749173   20.664236    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.104623    4.510547   10.075755    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.455068    5.302956   12.099598    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744816    6.046755   14.261436    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123472    4.538934   16.442920    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440617    5.294978   18.577636    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.727385    6.020738   20.784820    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.761003    1.931000   22.567081    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.233984    4.090990    8.119184    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.079136    5.081319   22.583479    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.943557    0.973633    8.099494    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.320614    4.973877    7.923572    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.589421    1.130993   22.784517    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.732101    4.844907   22.665582    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.313240    1.171148    8.018203    ( 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 13:35:19 -4385.448908  -2.18
iter:   2 13:36:14 -4384.820435  -2.92  -2.35
iter:   3 13:36:57 -4384.800289  -4.12  -2.81
iter:   4 13:37:41 -4384.854322c -3.84  -2.87
iter:   5 13:38:28 -4384.771731c -3.83  -2.77
iter:   6 13:39:09 -4384.764825c -4.44  -3.21
iter:   7 13:39:57 -4384.764522c -4.96  -3.35
iter:   8 13:40:43 -4384.763779c -5.73  -3.51
iter:   9 13:41:33 -4384.763583c -5.28  -3.59
iter:  10 13:42:26 -4384.763574c -5.95  -3.78
iter:  11 13:43:12 -4384.763299c -6.39  -3.83
iter:  12 13:44:13 -4384.763169c -5.89  -3.92
iter:  13 13:45:14 -4384.763158c -6.54  -4.11c
iter:  14 13:46:06 -4384.763132c -7.10  -4.25c
iter:  15 13:46:52 -4384.763125c -6.77  -4.34c
iter:  16 13:47:45 -4384.763132c -7.22  -4.54c
iter:  17 13:48:37 -4384.763118c -7.86c -4.63c

Converged after 17 iterations.

Dipole moment: (-9.372083, -1.397542, -0.018651) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +457.382235
Potential:     -494.989182
External:        +0.000000
XC:            -4346.180803
Entropy (-ST):   -0.518082
Local:           -0.716327
--------------------------
Free energy:   -4385.022158
Extrapolated:  -4384.763118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.21012    1.06990
  0   324      0.28276    0.71495
  0   325      0.34314    0.46644
  0   326      0.39990    0.29414

  1   323     -0.25034    1.98275
  1   324     -0.22632    1.97812
  1   325     -0.01724    1.83572
  1   326      0.06363    1.66541


Fermi level: 0.22412

No gap

Forces in eV/Ang:
  0 Cu   -0.05389    0.03810    0.00175
  1 Cu   -0.00293   -0.08302   -0.02454
  2 Cu   -0.03758   -0.00326   -0.00126
  3 Cu    0.03739    0.05003    0.00278
  4 Cu   -0.02894   -0.01158   -0.00817
  5 Cu   -0.01753    0.02925    0.04724
  6 Cu   -0.01265    0.02893    0.04252
  7 Cu   -0.00171    0.00080    0.05261
  8 Cu    0.00468    0.01430   -0.02248
  9 Cu    0.01252    0.01601   -0.00319
 10 Cu    0.00737    0.01435    0.00718
 11 Cu   -0.00568    0.00226   -0.01718
 12 Cu    0.04648    0.01076    0.01665
 13 Cu   -0.01286   -0.01808    0.00320
 14 Cu   -0.01757    0.00956   -0.01547
 15 Cu   -0.00656    0.01710   -0.04415
 16 Cu   -0.08186   -0.04274   -0.00432
 17 Cu    0.03679    0.01197   -0.03469
 18 Cu    0.01443   -0.03168   -0.05045
 19 Cu   -0.02646    0.03775   -0.01005
 20 Cu   -0.02557   -0.02696    0.00110
 21 Cu   -0.00564    0.07003    0.03292
 22 Cu   -0.05407    0.02896    0.12337
 23 Cu    0.05052    0.03466   -0.06329
 24 Cu    0.03919    0.03287    0.02281
 25 Cu   -0.01638   -0.02327    0.00122
 26 Cu   -0.03152    0.00683   -0.00354
 27 Cu    0.02017   -0.03082    0.00410
 28 Cu   -0.04627   -0.01305   -0.01791
 29 Cu    0.01946   -0.02335   -0.00221
 30 Cu   -0.00473   -0.01711    0.02281
 31 Cu    0.00594   -0.02406   -0.01396
 32 Cu   -0.00709    0.01895   -0.12452
 33 Cu    0.00135   -0.00539   -0.05714
 34 Cu    0.06568   -0.03774    0.01522
 35 Cu   -0.11032   -0.14544    0.01598
 36 Cu    0.10821    0.12956    0.00869
 37 Cu   -0.04155   -0.01927    0.08060
 38 Cu    0.07857    0.02616    0.00146
 39 Cu    0.01020   -0.01627    0.12494
 40 Cu   -0.00667    0.02302    0.00650
 41 Cu    0.00396   -0.01922    0.04168
 42 Cu   -0.02176    0.02105   -0.00179
 43 Cu    0.00661   -0.00360    0.02057
 44 Cu    0.02239    0.00925    0.00340
 45 Cu    0.03381   -0.00777    0.00132
 46 Cu    0.00066    0.03257    0.01839
 47 Cu   -0.03441   -0.03554    0.01308
 48 Cu    0.04092   -0.05892    0.04557
 49 Cu   -0.02765   -0.01300    0.01452
 50 Cu    0.01923   -0.00979    0.01087
 51 Cu   -0.00916   -0.01632   -0.00409
 52 Cu    0.01351   -0.02431   -0.04708
 53 Cu    0.04032   -0.00301    0.01228
 54 Cl    0.05309    0.01812   -0.04155
 55 Cl   -0.05667   -0.01725    0.02038
 56 Cl   -0.01382    0.02940   -0.04694
 57 Cl    0.00188   -0.00929    0.02934
 58 Cl    0.03067   -0.00417   -0.00259
 59 Cl   -0.00441    0.02242   -0.20058
 60 Cl    0.01707    0.03798   -0.11835
 61 Cl   -0.02191   -0.02709    0.09565

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.910464   -0.027207    9.990498    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.203156    2.285000    9.936283    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.284568    0.014540    9.897868    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.590441    2.283591   10.023220    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899394    3.023833   12.116393    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.579117    0.741695   12.111192    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518417    3.022906   12.111935    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.215915    0.764610   12.051582    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518398    1.503674   14.230910    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820179    3.780322   14.296168    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895924    1.501724   14.241270    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207573    3.783608   14.265070    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.885410   -0.006650   16.431783    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199463    2.259208   16.387418    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271784   -0.006124   16.423928    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585277    2.258781   16.419882    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899711    3.029299   18.559152    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.565400    0.736469   18.580233    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500290    3.014450   18.571059    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212223    0.744730   18.551594    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.491211    1.473957   20.668793    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.813195    3.748279   20.751176    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.912998    1.520119   20.615405    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.181822    3.732259   20.684655    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.525606    4.558894   10.009427    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867204    4.551816    9.998797    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208308    5.309084   12.109255    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805699    5.291873   12.131244    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132925    6.047412   14.253826    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513280    6.043886   14.285294    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.501151    4.536102   16.453072    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893692    4.536621   16.428458    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198141    5.307083   18.640854    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.800318    5.272405   18.630379    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.106445    6.056455   20.684065    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.537968    6.079924   20.823277    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.480069   -0.045057    9.862797    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.832878    2.300146    9.998996    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.119483    3.009070   12.125097    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.820410    0.729475   12.043788    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126771    1.503196   14.255377    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.433620    3.780585   14.270014    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506610   -0.003864   16.400389    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.812734    2.256624   16.419692    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119091    3.012962   18.574650    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.812825    0.729357   18.576660    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.154674    1.482753   20.701943    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.427489    3.749725   20.667909    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.107284    4.505830   10.080731    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.451227    5.300382   12.108443    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747592    6.046141   14.262487    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122650    4.537828   16.444102    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.441166    5.291669   18.570940    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.731806    6.020107   20.780894    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.767877    1.934974   22.564187    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.228543    4.086100    8.120073    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.071684    5.092453   22.580257    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.949628    0.966984    8.100313    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.321772    4.970813    7.922679    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.589737    1.134588   22.771440    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.732367    4.841774   22.642898    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.311541    1.177742    8.037861    ( 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 13:49:56 -4385.019683  -2.74
iter:   2 13:51:04 -4384.825571  -3.41  -2.59
iter:   3 13:51:50 -4384.821432c -4.14  -2.94
iter:   4 13:52:42 -4384.792214c -4.90  -2.99
iter:   5 13:53:36 -4384.788272c -4.33  -3.19
iter:   6 13:54:27 -4384.786712c -5.05  -3.46
iter:   7 13:55:25 -4384.786576c -5.78  -3.67
iter:   8 13:56:24 -4384.786425c -5.78  -3.78
iter:   9 13:57:34 -4384.786374c -6.26  -3.99
iter:  10 13:58:20 -4384.786281c -6.06  -4.08c
iter:  11 13:59:18 -4384.786273c -6.75  -4.28c
iter:  12 14:00:12 -4384.786248c -6.56  -4.35c
iter:  13 14:00:58 -4384.786252c -7.49c -4.55c

Converged after 13 iterations.

Dipole moment: (-9.522541, -1.796820, 0.001922) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +458.519705
Potential:     -495.878053
External:        +0.000000
XC:            -4346.471536
Entropy (-ST):   -0.517004
Local:           -0.697865
--------------------------
Free energy:   -4385.044754
Extrapolated:  -4384.786252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.21695    1.07286
  0   324      0.28818    0.72420
  0   325      0.35029    0.46744
  0   326      0.41055    0.28614

  1   323     -0.23885    1.98205
  1   324     -0.21852    1.97804
  1   325     -0.00912    1.83467
  1   326      0.07125    1.66488


Fermi level: 0.23155

No gap

Forces in eV/Ang:
  0 Cu   -0.00722    0.04594   -0.00512
  1 Cu    0.01441   -0.05597   -0.01075
  2 Cu   -0.02810    0.01405    0.00287
  3 Cu    0.01061    0.01673   -0.00497
  4 Cu   -0.00312   -0.00240    0.00491
  5 Cu   -0.01446    0.00730    0.02143
  6 Cu   -0.01288    0.00960    0.02847
  7 Cu   -0.00354   -0.01373    0.02876
  8 Cu    0.00103    0.01214    0.01231
  9 Cu    0.01304   -0.00122   -0.01430
 10 Cu    0.00469    0.01205    0.01341
 11 Cu   -0.00629   -0.00042   -0.02740
 12 Cu    0.02081    0.00646    0.00503
 13 Cu   -0.01357    0.00001    0.01086
 14 Cu    0.00121    0.01315   -0.02702
 15 Cu   -0.00662    0.00362   -0.02811
 16 Cu   -0.03545   -0.02126    0.00912
 17 Cu    0.01847   -0.00375    0.02650
 18 Cu    0.01110   -0.01223   -0.02845
 19 Cu   -0.02855    0.01085    0.01242
 20 Cu   -0.04584   -0.00486   -0.05079
 21 Cu   -0.01549    0.05702    0.00667
 22 Cu   -0.02958    0.01221   -0.04839
 23 Cu    0.04410    0.05264   -0.02524
 24 Cu    0.03748    0.00352    0.04279
 25 Cu   -0.01069    0.01383   -0.00651
 26 Cu   -0.03175    0.00508   -0.01211
 27 Cu    0.01610   -0.00024    0.01263
 28 Cu   -0.01907   -0.01000   -0.01357
 29 Cu    0.01021   -0.01420   -0.00676
 30 Cu   -0.00208   -0.01387   -0.01610
 31 Cu    0.00381   -0.02834   -0.00929
 32 Cu   -0.01224   -0.00516   -0.10397
 33 Cu    0.00651    0.01118   -0.02093
 34 Cu    0.00889   -0.04235   -0.01306
 35 Cu   -0.05268   -0.06054   -0.04701
 36 Cu    0.04932    0.05093    0.02932
 37 Cu   -0.04523   -0.05610    0.01574
 38 Cu    0.03405   -0.00325    0.02135
 39 Cu    0.01195    0.00604    0.10707
 40 Cu   -0.00493    0.02540    0.00629
 41 Cu    0.00465   -0.00368    0.01771
 42 Cu   -0.01236    0.01346    0.00435
 43 Cu    0.00630   -0.00258    0.02320
 44 Cu   -0.00005    0.00005   -0.00151
 45 Cu    0.03323   -0.00639    0.01519
 46 Cu    0.00766   -0.01605   -0.00832
 47 Cu   -0.00443   -0.01734   -0.00338
 48 Cu    0.05130    0.01284   -0.02701
 49 Cu   -0.00654    0.00913   -0.01193
 50 Cu   -0.00019   -0.01364    0.01692
 51 Cu   -0.00494   -0.01365   -0.01471
 52 Cu    0.01310   -0.00247   -0.01974
 53 Cu    0.03488   -0.01450   -0.00270
 54 Cl    0.06010    0.02684    0.01754
 55 Cl   -0.06512   -0.01743    0.01669
 56 Cl    0.01649    0.01075   -0.01327
 57 Cl   -0.02332    0.00063    0.04643
 58 Cl    0.03642   -0.00393    0.08369
 59 Cl   -0.03650   -0.01256   -0.00918
 60 Cl   -0.02099   -0.00537   -0.05631
 61 Cl    0.01418    0.00765    0.08915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.906514   -0.024892    9.996609    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.204079    2.274574    9.932173    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.278388    0.017069    9.903004    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.594705    2.285164   10.022213    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898648    3.023079   12.117166    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.576794    0.744373   12.118580    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515494    3.028853   12.119111    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.214494    0.764992   12.059326    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.519099    1.505759   14.229165    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821881    3.781759   14.297653    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896633    1.503521   14.242571    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207054    3.784083   14.263853    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890268   -0.005680   16.431923    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197661    2.257329   16.385212    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270423   -0.004184   16.419346    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583392    2.259583   16.411651    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887964    3.023546   18.554031    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570644    0.737012   18.576196    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.502817    3.007740   18.563874    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.210311    0.749247   18.553785    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.490548    1.471492   20.671150    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.811653    3.758078   20.754712    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.906495    1.521229   20.613539    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.185272    3.732375   20.659659    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.525854    4.561209   10.007180    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.863646    4.550209   10.001105    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204237    5.309448   12.108772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806247    5.288635   12.131715    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128057    6.045663   14.252595    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515449    6.041345   14.286955    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500290    4.533458   16.454357    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894071    4.533090   16.425077    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195895    5.308000   18.618209    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.801922    5.271454   18.623735    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.110449    6.055049   20.675947    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.527878    6.066351   20.803900    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.490522   -0.032652    9.880979    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.829390    2.299567   10.023045    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130604    3.011860   12.133250    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822806    0.728610   12.067128    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126197    1.506226   14.257969    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434909    3.779446   14.277046    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504118   -0.001759   16.398101    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.813308    2.255582   16.420727    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119403    3.013170   18.574840    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817305    0.728543   18.577743    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.158565    1.484393   20.698464    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.423895    3.748772   20.669179    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.115145    4.505460   10.083009    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447823    5.300106   12.113675    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749066    6.043919   14.265684    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121621    4.535480   16.442895    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443119    5.289476   18.564042    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.739193    6.017603   20.775946    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.778635    1.942477   22.563335    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.218307    4.079256    8.125262    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.070144    5.102959   22.579591    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.949416    0.961210    8.104657    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.328587    4.970277    7.929765    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.583821    1.133308   22.764900    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.728326    4.836422   22.621120    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.313400    1.185860    8.062914    ( 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 14:02:18 -4385.120176  -2.68
iter:   2 14:03:20 -4384.817028  -3.31  -2.52
iter:   3 14:04:21 -4384.812394c -4.62  -3.06
iter:   4 14:05:14 -4384.819214c -4.63  -3.10
iter:   5 14:06:01 -4384.803457c -4.26  -3.10
iter:   6 14:06:54 -4384.802046c -5.29  -3.58
iter:   7 14:07:46 -4384.802058c -5.38  -3.67
iter:   8 14:08:33 -4384.802332c -5.93  -3.84
iter:   9 14:09:37 -4384.801758c -5.58  -3.96
iter:  10 14:10:35 -4384.801764c -6.35  -4.13c
iter:  11 14:11:30 -4384.801775c -6.55  -4.18c
iter:  12 14:12:28 -4384.801691c -6.53  -4.26c
iter:  13 14:13:27 -4384.801697c -6.90  -4.48c
iter:  14 14:14:20 -4384.801699c -7.77c -4.61c

Converged after 14 iterations.

Dipole moment: (-9.843302, -2.687507, -0.005112) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +459.870253
Potential:     -496.909629
External:        +0.000000
XC:            -4346.810437
Entropy (-ST):   -0.516083
Local:           -0.693844
--------------------------
Free energy:   -4385.059741
Extrapolated:  -4384.801699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.22165    1.07636
  0   324      0.29087    0.73674
  0   325      0.35568    0.46746
  0   326      0.41956    0.27740

  1   323     -0.23101    1.98160
  1   324     -0.21146    1.97768
  1   325     -0.00374    1.83470
  1   326      0.07751    1.66247


Fermi level: 0.23695

No gap

Forces in eV/Ang:
  0 Cu    0.02548    0.02234    0.00943
  1 Cu    0.00951   -0.00753    0.01135
  2 Cu   -0.00147    0.00895    0.02246
  3 Cu   -0.01547    0.00340    0.01050
  4 Cu    0.01108    0.00017    0.00037
  5 Cu   -0.00118   -0.01317   -0.00230
  6 Cu   -0.00241   -0.01013    0.00625
  7 Cu   -0.00189   -0.00729    0.01203
  8 Cu   -0.00923    0.00201    0.04543
  9 Cu    0.00297   -0.01112   -0.00918
 10 Cu    0.00278    0.00075    0.01241
 11 Cu   -0.00089   -0.00065   -0.01757
 12 Cu   -0.00947   -0.00284    0.00208
 13 Cu   -0.00624    0.00885    0.01541
 14 Cu    0.01486    0.00661   -0.01926
 15 Cu   -0.00402   -0.01433    0.00977
 16 Cu    0.01014    0.00381    0.00118
 17 Cu   -0.01420   -0.01847    0.00883
 18 Cu    0.00209    0.01026   -0.01251
 19 Cu   -0.00295   -0.01229   -0.00220
 20 Cu   -0.02278    0.01292   -0.03952
 21 Cu   -0.00751    0.00373   -0.00379
 22 Cu    0.00285   -0.00470   -0.04343
 23 Cu    0.01001    0.02123   -0.02500
 24 Cu    0.03363   -0.00876    0.05337
 25 Cu    0.00428    0.02591   -0.00019
 26 Cu   -0.01361    0.00907   -0.01247
 27 Cu    0.00133    0.01349   -0.00072
 28 Cu    0.01235    0.00226   -0.00000
 29 Cu   -0.00535   -0.00021   -0.01007
 30 Cu    0.00750   -0.00331   -0.04347
 31 Cu   -0.00243   -0.01256   -0.00703
 32 Cu   -0.00573   -0.02510   -0.06956
 33 Cu    0.00243    0.00439   -0.01852
 34 Cu   -0.01544   -0.03057   -0.00230
 35 Cu    0.00436    0.01288   -0.06553
 36 Cu   -0.01091   -0.02121    0.06521
 37 Cu   -0.00281   -0.00961    0.04208
 38 Cu   -0.01218   -0.00699   -0.00012
 39 Cu    0.00385    0.02232    0.06214
 40 Cu    0.00058    0.00677    0.01486
 41 Cu    0.00628    0.01441   -0.00939
 42 Cu    0.00220    0.00031    0.01550
 43 Cu   -0.00103   -0.00274    0.01610
 44 Cu   -0.01179   -0.00046   -0.00621
 45 Cu    0.01287   -0.00933    0.00811
 46 Cu   -0.01446   -0.02463    0.00778
 47 Cu    0.01394    0.00862    0.00318
 48 Cu    0.00747    0.02074   -0.00115
 49 Cu    0.01573    0.01730   -0.01034
 50 Cu   -0.01405   -0.00796    0.01965
 51 Cu   -0.00139   -0.00191   -0.01080
 52 Cu    0.00442    0.01304   -0.00296
 53 Cu    0.00204   -0.01299   -0.01186
 54 Cl    0.03249    0.02435   -0.02337
 55 Cl   -0.04019   -0.01791    0.00049
 56 Cl    0.02480   -0.00270   -0.03420
 57 Cl   -0.03128    0.00545    0.01355
 58 Cl    0.03859    0.00998    0.02794
 59 Cl   -0.03343   -0.01331   -0.01973
 60 Cl   -0.01872    0.00569    0.00850
 61 Cl    0.01016   -0.01183   -0.02368

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.906742   -0.020862   10.001355    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.205175    2.267567    9.931412    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274871    0.019095    9.909122    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.595044    2.286873   10.022795    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899092    3.022250   12.117182    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.575531    0.744423   12.122951    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513601    3.030917   12.123926    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213419    0.764684   12.065948    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518121    1.507160   14.234384    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823032    3.781246   14.297439    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897403    1.504527   14.245200    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206736    3.784253   14.261258    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891801   -0.005563   16.432327    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196022    2.257303   16.385974    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271489   -0.002331   16.414361    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581831    2.258194   16.408444    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882183    3.020318   18.551894    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571919    0.735327   18.573313    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.504509    3.005300   18.558106    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.209178    0.750825   18.554943    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.487866    1.471942   20.669201    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.810372    3.764002   20.756376    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.903378    1.521816   20.609884    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188764    3.735661   20.642744    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530112    4.561391   10.011567    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.863271    4.551432   10.001832    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200557    5.310831   12.106987    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806547    5.287885   12.131046    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126877    6.045106   14.252065    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515930    6.039983   14.286634    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500977    4.531597   16.449265    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893870    4.529793   16.421882    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.194137    5.305376   18.595975    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.803107    5.271066   18.616571    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.111715    6.050403   20.671775    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.521406    6.058218   20.786329    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.496483   -0.026241    9.898442    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.827026    2.297815   10.042060    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.135687    3.013243   12.136649    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.824442    0.730905   12.088628    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126065    1.508547   14.261750    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436485    3.780638   14.279850    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503071   -0.000619   16.398760    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.813409    2.254705   16.423165    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.118660    3.013711   18.574366    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.821073    0.726913   18.579116    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.157543    1.483557   20.698566    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.423676    3.749181   20.670839    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.119795    4.506729   10.084352    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447731    5.301711   12.116307    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748182    6.041745   14.270130    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120856    4.534043   16.440627    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.444594    5.289659   18.559202    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.743310    6.015004   20.771535    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.784532    1.952634   22.556911    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.211593    4.070256    8.129819    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.078124    5.106597   22.576197    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.939317    0.960326    8.106277    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.340368    4.975741    7.934608    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.573655    1.126300   22.757144    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.725708    4.837572   22.611974    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.313935    1.185778    8.071074    ( 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 14:15:39 -4385.067373  -2.87
iter:   2 14:16:31 -4384.820141  -3.38  -2.57
iter:   3 14:17:17 -4384.821621c -4.55  -3.16
iter:   4 14:18:08 -4384.811759c -5.27  -3.16
iter:   5 14:19:00 -4384.810330c -4.55  -3.30
iter:   6 14:19:46 -4384.809484c -5.72  -3.72
iter:   7 14:20:51 -4384.809323c -5.87  -3.78
iter:   8 14:21:46 -4384.809384c -6.14  -3.93
iter:   9 14:22:37 -4384.809287c -6.09  -4.07c
iter:  10 14:23:24 -4384.809267c -7.07  -4.26c
iter:  11 14:24:15 -4384.809264c -6.80  -4.30c
iter:  12 14:25:06 -4384.809238c -6.84  -4.40c
iter:  13 14:25:52 -4384.809228c -7.16  -4.60c
iter:  14 14:26:45 -4384.809228c -8.11c -4.78c

Converged after 14 iterations.

Dipole moment: (-10.170720, -3.392624, 0.001380) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +460.891299
Potential:     -497.707233
External:        +0.000000
XC:            -4347.044014
Entropy (-ST):   -0.515522
Local:           -0.691518
--------------------------
Free energy:   -4385.066989
Extrapolated:  -4384.809228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.22162    1.07718
  0   324      0.28902    0.74604
  0   325      0.35541    0.46896
  0   326      0.42243    0.27094

  1   323     -0.23141    1.98170
  1   324     -0.20965    1.97731
  1   325     -0.00445    1.83598
  1   326      0.07981    1.65636


Fermi level: 0.23709

No gap

Forces in eV/Ang:
  0 Cu    0.01865    0.01166   -0.00736
  1 Cu    0.00576    0.03010    0.01261
  2 Cu    0.01769    0.00625    0.02099
  3 Cu   -0.01522   -0.00524    0.01233
  4 Cu    0.00975    0.00256   -0.00339
  5 Cu    0.00697   -0.01227   -0.01101
  6 Cu   -0.00088   -0.01578    0.00909
  7 Cu    0.00128    0.00256    0.00711
  8 Cu   -0.01111   -0.00178    0.05076
  9 Cu    0.00037   -0.01004   -0.01042
 10 Cu   -0.00375   -0.00412    0.00675
 11 Cu    0.00205    0.00010   -0.00862
 12 Cu   -0.01539   -0.00741   -0.00413
 13 Cu   -0.00226    0.00983    0.01608
 14 Cu    0.00771   -0.00597   -0.00769
 15 Cu    0.00085   -0.00962    0.02903
 16 Cu    0.02497    0.01457   -0.00711
 17 Cu   -0.03144   -0.01563    0.00636
 18 Cu   -0.00039    0.01657   -0.00431
 19 Cu    0.01172   -0.02191   -0.01255
 20 Cu   -0.01095    0.00689   -0.03632
 21 Cu    0.00055   -0.02366   -0.01857
 22 Cu    0.01738   -0.01016   -0.03603
 23 Cu   -0.00718    0.00653   -0.00286
 24 Cu    0.00399   -0.01113    0.02489
 25 Cu    0.01115    0.01796    0.00014
 26 Cu    0.00206    0.00781   -0.00044
 27 Cu   -0.00161    0.01417    0.00882
 28 Cu    0.01599    0.00596    0.00802
 29 Cu   -0.00919    0.00569   -0.01808
 30 Cu    0.00949    0.00041   -0.04880
 31 Cu   -0.00624   -0.00121   -0.00420
 32 Cu   -0.00065   -0.02414   -0.02111
 33 Cu    0.00038   -0.00440   -0.00728
 34 Cu   -0.02537   -0.00664   -0.00621
 35 Cu    0.02868    0.04336   -0.06171
 36 Cu   -0.02492   -0.03479    0.04915
 37 Cu    0.00785   -0.00963   -0.00479
 38 Cu   -0.02532    0.00114    0.00306
 39 Cu   -0.00215    0.02063    0.01903
 40 Cu    0.00553   -0.00172    0.01209
 41 Cu    0.00006    0.00866   -0.02494
 42 Cu    0.00961   -0.00735    0.02420
 43 Cu   -0.00404   -0.00213    0.00965
 44 Cu   -0.00774   -0.00199    0.00476
 45 Cu   -0.00291   -0.00773    0.00193
 46 Cu    0.00113   -0.02260   -0.00869
 47 Cu    0.01492   -0.00164   -0.01727
 48 Cu   -0.01536    0.01864    0.00393
 49 Cu    0.02088    0.00998   -0.00646
 50 Cu   -0.00905    0.00302    0.01477
 51 Cu    0.00461    0.00250   -0.00597
 52 Cu   -0.00417    0.00982    0.01122
 53 Cu   -0.01486   -0.00322   -0.02413
 54 Cl    0.00563    0.02301    0.00074
 55 Cl   -0.00867   -0.00991    0.02167
 56 Cl    0.01062    0.00502   -0.01401
 57 Cl   -0.00772   -0.00757    0.03724
 58 Cl    0.02584   -0.00642    0.01760
 59 Cl   -0.02433    0.00545   -0.00246
 60 Cl   -0.01469    0.00472   -0.00072
 61 Cl    0.00521   -0.00508    0.02305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.908424   -0.016882   10.003552    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.206821    2.266652    9.931792    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274363    0.021421    9.916134    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.594013    2.287668   10.025574    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900472    3.022145   12.116820    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.575513    0.743327   12.124862    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512046    3.030819   12.129019    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.212921    0.765220   12.071698    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516211    1.507912   14.243397    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823925    3.780033   14.296228    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897379    1.504737   14.247397    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206807    3.784490   14.258712    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891430   -0.006378   16.432218    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.194597    2.258124   16.388216    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272610   -0.002098   16.410421    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580887    2.256412   16.409701    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880631    3.019579   18.548552    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.568976    0.732506   18.571456    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.505749    3.005182   18.553126    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.209930    0.749357   18.553231    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485671    1.472694   20.664507    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.809359    3.765029   20.755659    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.903280    1.521444   20.602993    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.189843    3.737885   20.629185    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.532301    4.560419   10.016225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.863771    4.554263   10.002797    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.198355    5.312696   12.106294    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806611    5.288878   12.132589    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127475    6.045377   14.252626    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515286    6.039593   14.284074    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502493    4.530299   16.440592    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892958    4.527538   16.419237    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.192901    5.300993   18.578357    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.803872    5.269773   18.610502    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.110016    6.046829   20.667997    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.519985    6.057270   20.766372    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.498145   -0.025390    9.916964    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.826755    2.296095   10.055768    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.136748    3.014755   12.140317    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.825297    0.734632   12.105669    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126675    1.509847   14.265640    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437458    3.782084   14.278939    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503451   -0.000698   16.402260    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.812953    2.253753   16.425881    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.117293    3.013654   18.574760    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.823278    0.724881   18.579874    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.157903    1.480436   20.697114    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.424785    3.748787   20.668855    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.121061    4.509121   10.087296    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.450051    5.303679   12.117809    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746970    6.040862   14.274712    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120931    4.533279   16.438803    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.445019    5.290578   18.557163    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.744668    6.012747   20.765060    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.790507    1.962246   22.552978    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.205032    4.063040    8.135958    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.081896    5.112398   22.571842    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.934779    0.956536    8.113014    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.350581    4.976952    7.939448    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.564779    1.124337   22.750498    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.721905    4.837357   22.600258    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.314669    1.187041    8.085167    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:28:04 -4384.975243  -3.00
iter:   2 14:28:55 -4384.820133  -3.59  -2.67
iter:   3 14:29:44 -4384.818759c -4.88  -3.24
iter:   4 14:30:40 -4384.818108c -5.31  -3.29
iter:   5 14:31:35 -4384.815787c -4.64  -3.32
iter:   6 14:32:24 -4384.814959c -5.62  -3.73
iter:   7 14:33:15 -4384.814851c -6.07  -3.83
iter:   8 14:34:10 -4384.814847c -6.54  -3.98
iter:   9 14:35:17 -4384.814845c -6.29  -4.07c
iter:  10 14:36:11 -4384.814843c -7.03  -4.26c
iter:  11 14:37:05 -4384.814799c -6.79  -4.28c
iter:  12 14:37:58 -4384.814821c -6.56  -4.40c
iter:  13 14:38:53 -4384.814783c -6.98  -4.66c
iter:  14 14:39:42 -4384.814781c -8.00c -4.83c

Converged after 14 iterations.

Dipole moment: (-10.294207, -3.733839, -0.002515) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +462.178433
Potential:     -498.711067
External:        +0.000000
XC:            -4347.341482
Entropy (-ST):   -0.515146
Local:           -0.683092
--------------------------
Free energy:   -4385.072354
Extrapolated:  -4384.814781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.22165    1.08303
  0   324      0.28897    0.75191
  0   325      0.35571    0.47222
  0   326      0.42568    0.26620

  1   323     -0.23039    1.98174
  1   324     -0.20741    1.97707
  1   325     -0.00277    1.83528
  1   326      0.08321    1.65008


Fermi level: 0.23830

No gap

Forces in eV/Ang:
  0 Cu    0.01779   -0.00901    0.00477
  1 Cu    0.00168    0.03490    0.01918
  2 Cu    0.01911   -0.00220    0.02201
  3 Cu   -0.01105    0.00487    0.01701
  4 Cu    0.00160    0.00202   -0.00242
  5 Cu    0.00961    0.00238   -0.00892
  6 Cu    0.00018   -0.01045    0.00684
  7 Cu   -0.00101    0.01023    0.00647
  8 Cu   -0.00816   -0.00231    0.03897
  9 Cu    0.00133   -0.00471   -0.00464
 10 Cu   -0.00848   -0.00187    0.00432
 11 Cu   -0.00301   -0.00055    0.00014
 12 Cu   -0.01175   -0.00579   -0.01161
 13 Cu   -0.00155    0.00410    0.00563
 14 Cu    0.00130   -0.01041   -0.00155
 15 Cu    0.00127   -0.00092    0.02379
 16 Cu    0.01928    0.00714   -0.01009
 17 Cu   -0.02028   -0.00238   -0.01057
 18 Cu   -0.00051    0.01092   -0.00171
 19 Cu    0.00591   -0.01600   -0.01488
 20 Cu    0.00663    0.00148   -0.01292
 21 Cu    0.00353   -0.03202   -0.01823
 22 Cu    0.02077   -0.00999   -0.00599
 23 Cu   -0.01235   -0.00303    0.01474
 24 Cu   -0.00393   -0.00225    0.01224
 25 Cu    0.00440    0.00857    0.00397
 26 Cu    0.01081    0.00252    0.00860
 27 Cu    0.00005    0.00920    0.00627
 28 Cu    0.01096    0.00403    0.01404
 29 Cu   -0.00485    0.00867   -0.01613
 30 Cu    0.00796    0.00079   -0.03849
 31 Cu   -0.00932    0.00317   -0.00987
 32 Cu    0.00146   -0.01380    0.01094
 33 Cu    0.00087   -0.01011   -0.00797
 34 Cu   -0.01987    0.00944   -0.00433
 35 Cu    0.02296    0.02806   -0.02547
 36 Cu   -0.02055   -0.02320    0.02700
 37 Cu    0.01504    0.00521   -0.01419
 38 Cu   -0.01870    0.00520    0.00124
 39 Cu   -0.00219    0.01286   -0.00988
 40 Cu    0.00890   -0.00270    0.00966
 41 Cu   -0.00162   -0.00134   -0.02053
 42 Cu    0.00726   -0.01103    0.01669
 43 Cu    0.00149    0.00003    0.00195
 44 Cu    0.00100   -0.00239    0.00395
 45 Cu   -0.01051   -0.00286   -0.00560
 46 Cu    0.00137   -0.00952    0.00049
 47 Cu    0.01016   -0.00527   -0.01361
 48 Cu   -0.02775    0.00555    0.00574
 49 Cu    0.01377   -0.00127    0.00771
 50 Cu   -0.00381    0.00709    0.00638
 51 Cu    0.00849    0.00010   -0.00588
 52 Cu   -0.00875   -0.00484    0.01154
 53 Cu   -0.01941    0.00372   -0.02017
 54 Cl   -0.02035    0.01308   -0.01715
 55 Cl    0.01966   -0.00498    0.00779
 56 Cl    0.01021   -0.00027   -0.01567
 57 Cl   -0.01133   -0.00423    0.00976
 58 Cl    0.01690   -0.00962    0.01021
 59 Cl   -0.01410    0.01344   -0.02319
 60 Cl   -0.00040    0.02374   -0.02220
 61 Cl   -0.00496   -0.01780    0.01727

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.912132   -0.014996   10.005965    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.208302    2.269894    9.934972    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276263    0.022664    9.924319    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.591773    2.289472   10.030004    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.901437    3.022276   12.116358    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.576700    0.743301   12.125273    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510868    3.029358   12.133715    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.212326    0.766921   12.077064    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513769    1.508276   14.255249    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824947    3.778579   14.294495    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896181    1.504875   14.249791    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206173    3.784526   14.256637    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889894   -0.007600   16.430560    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193189    2.259175   16.390701    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273549   -0.003236   16.407217    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580315    2.255249   16.413513    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.881819    3.019495   18.545190    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.564659    0.730484   18.568658    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506686    3.006531   18.549066    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.210505    0.746412   18.549972    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.484652    1.473390   20.659149    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.808973    3.762044   20.752740    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.905827    1.520209   20.597141    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.189552    3.740001   20.622464    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.534140    4.559677   10.022006    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.864413    4.557606   10.003980    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.197985    5.314277   12.106998    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806986    5.290844   12.134678    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129085    6.045950   14.254824    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514406    6.040395   14.279858    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504661    4.529329   16.428988    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891006    4.526046   16.415740    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.192159    5.296038   18.566650    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.804611    5.267564   18.604601    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.106466    6.044941   20.665069    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.521040    6.059037   20.749565    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.497276   -0.027124    9.933367    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.828172    2.295029   10.063175    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.135306    3.016405   12.143030    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.825738    0.739088   12.117129    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128335    1.510777   14.269744    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437983    3.782681   14.275668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504476   -0.002161   16.407037    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.813112    2.253148   16.428329    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116642    3.013308   18.575328    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.823724    0.723125   18.579596    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.157998    1.476947   20.696642    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.426981    3.747683   20.665844    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.118639    4.511498   10.089258    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.453452    5.304797   12.119963    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745621    6.041083   14.278821    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122162    4.532502   16.436390    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.444184    5.290234   18.557025    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.743263    6.011601   20.757870    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.790857    1.972230   22.547391    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.204083    4.055802    8.140499    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.088490    5.115586   22.566644    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.927200    0.954096    8.117909    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.361467    4.977972    7.944984    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.555287    1.123017   22.742492    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.719671    4.841570   22.588873    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.314024    1.184487    8.096527    ( 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 14:41:05 -4384.930162  -3.12
iter:   2 14:42:02 -4384.827916  -3.70  -2.76
iter:   3 14:42:54 -4384.828319c -4.67  -3.23
iter:   4 14:43:50 -4384.819962c -5.37  -3.22
iter:   5 14:44:44 -4384.819298c -4.67  -3.39
iter:   6 14:45:37 -4384.818681c -5.92  -3.83
iter:   7 14:46:25 -4384.818557c -6.08  -3.88
iter:   8 14:47:17 -4384.818670c -5.97  -4.01c
iter:   9 14:48:21 -4384.818554c -6.21  -4.19c
iter:  10 14:49:13 -4384.818545c -7.26  -4.32c
iter:  11 14:50:00 -4384.818525c -6.92  -4.35c
iter:  12 14:50:53 -4384.818535c -7.38  -4.52c
iter:  13 14:51:51 -4384.818522c -7.71c -4.54c

Converged after 13 iterations.

Dipole moment: (-10.212716, -3.696782, -0.000285) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +463.379371
Potential:     -499.642182
External:        +0.000000
XC:            -4347.622998
Entropy (-ST):   -0.514888
Local:           -0.675269
--------------------------
Free energy:   -4385.075966
Extrapolated:  -4384.818522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.22202    1.08929
  0   324      0.28991    0.75515
  0   325      0.35634    0.47581
  0   326      0.42903    0.26224

  1   323     -0.22907    1.98179
  1   324     -0.20512    1.97692
  1   325     -0.00010    1.83370
  1   326      0.08712    1.64343


Fermi level: 0.23992

No gap

Forces in eV/Ang:
  0 Cu   -0.00036   -0.00349   -0.00278
  1 Cu   -0.00377    0.02052    0.01514
  2 Cu    0.01289   -0.00561    0.01133
  3 Cu    0.00411    0.00596    0.00393
  4 Cu   -0.00588    0.00372    0.00348
  5 Cu    0.00504    0.01629    0.00161
  6 Cu    0.00454   -0.00226    0.00762
  7 Cu    0.00178    0.01011    0.01280
  8 Cu    0.00068   -0.00134    0.00909
  9 Cu    0.00184    0.00097    0.00127
 10 Cu   -0.00693    0.00232    0.00314
 11 Cu   -0.00657   -0.00141    0.00607
 12 Cu   -0.00320   -0.00198   -0.01314
 13 Cu   -0.00083   -0.00227   -0.00428
 14 Cu   -0.00337   -0.01072    0.00401
 15 Cu    0.00100    0.00581    0.00425
 16 Cu    0.00845   -0.00272   -0.00440
 17 Cu    0.00001    0.00660   -0.01744
 18 Cu   -0.00371    0.00170   -0.00195
 19 Cu   -0.00469   -0.00311   -0.01154
 20 Cu    0.00906   -0.00706   -0.00357
 21 Cu    0.00654   -0.01636   -0.01820
 22 Cu    0.01382    0.00106   -0.00535
 23 Cu   -0.01056   -0.01514    0.01279
 24 Cu   -0.01327    0.00519   -0.00257
 25 Cu   -0.00107   -0.00290   -0.00147
 26 Cu    0.00939   -0.00031    0.01575
 27 Cu    0.00704    0.00073    0.00750
 28 Cu    0.00109    0.00055    0.01159
 29 Cu    0.00123    0.00692   -0.00777
 30 Cu   -0.00029   -0.00034   -0.00873
 31 Cu   -0.00410    0.00249   -0.00783
 32 Cu    0.00338    0.00048    0.02342
 33 Cu   -0.00247   -0.01000   -0.01102
 34 Cu   -0.00402    0.00886    0.00072
 35 Cu    0.00786    0.00284   -0.00063
 36 Cu   -0.00242    0.00307    0.00169
 37 Cu    0.00924    0.01026   -0.01813
 38 Cu   -0.00635    0.00746   -0.00030
 39 Cu   -0.00203    0.00028   -0.01852
 40 Cu    0.00401   -0.00136    0.00336
 41 Cu   -0.00274   -0.00958   -0.00416
 42 Cu    0.00047   -0.00842    0.00501
 43 Cu    0.00645    0.00123   -0.00338
 44 Cu    0.00762   -0.00452    0.00076
 45 Cu   -0.00889    0.00032   -0.01041
 46 Cu    0.00891    0.00172    0.00244
 47 Cu   -0.00085   -0.01146   -0.00773
 48 Cu   -0.01914   -0.01056    0.02377
 49 Cu   -0.00196   -0.00689    0.01548
 50 Cu    0.00235    0.00974   -0.00432
 51 Cu    0.00631   -0.00408   -0.00372
 52 Cu   -0.00644   -0.01793    0.00285
 53 Cu   -0.01287    0.00843   -0.01307
 54 Cl   -0.02781    0.00651   -0.00369
 55 Cl    0.02936    0.00253    0.00890
 56 Cl   -0.00145    0.00322   -0.01444
 57 Cl    0.00119   -0.00742    0.02190
 58 Cl    0.01136   -0.01430   -0.01661
 59 Cl   -0.01022    0.02102   -0.00676
 60 Cl    0.00958    0.03337   -0.01088
 61 Cl   -0.01375   -0.02367    0.01550

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.913726   -0.014247   10.005906    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.208426    2.273686    9.938238    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.278753    0.022461    9.928312    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.591238    2.290565   10.031705    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.901216    3.022869   12.116707    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.577732    0.745057   12.125274    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511150    3.028148   12.136049    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.212437    0.768495   12.080287    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512951    1.508203   14.260913    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825534    3.777987   14.293746    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894949    1.505196   14.251125    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205121    3.784316   14.256387    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888724   -0.008295   16.428421    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.192574    2.259471   16.391400    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273698   -0.004923   16.406573    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580292    2.255418   16.415705    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883987    3.019448   18.543917    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.562872    0.730344   18.566266    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506433    3.007662   18.547630    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.209986    0.744674   18.547382    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.484642    1.472808   20.655498    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.809628    3.758952   20.749134    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.908558    1.519816   20.593615    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188273    3.739295   20.622947    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.533786    4.559981   10.024865    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.864610    4.558883   10.003986    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.198902    5.314867   12.109040    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808110    5.291973   12.136466    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130054    6.046268   14.256950    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514150    6.041581   14.277228    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505418    4.529001   16.423475    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889869    4.525732   16.413750    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.192337    5.294097   18.565728    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.804492    5.265816   18.601415    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.104396    6.044841   20.664554    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.522870    6.060842   20.743833    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.496105   -0.028194    9.938856    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.829652    2.295458   10.062225    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.133345    3.017543   12.143633    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.825593    0.740927   12.118515    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129351    1.510986   14.271508    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437814    3.781874   14.273649    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504957   -0.003723   16.409601    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.813975    2.253122   16.428999    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.117180    3.012563   18.575493    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.822866    0.722499   18.578335    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.159002    1.475411   20.696831    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.427927    3.746075   20.664018    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.115580    4.511545   10.092125    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.454658    5.304623   12.121994    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745226    6.042358   14.279728    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123361    4.531761   16.434991    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443137    5.288156   18.557615    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.740953    6.012189   20.753978    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.787635    1.976584   22.545889    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.207163    4.053665    8.142567    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.091041    5.116292   22.562632    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.924361    0.952896    8.123015    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.366705    4.976497    7.945529    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.550568    1.125095   22.739639    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.719933    4.847283   22.585463    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.312252    1.180290    8.100781    ( 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 14:53:08 -4384.840947  -3.74
iter:   2 14:54:12 -4384.821495  -4.43  -3.12
iter:   3 14:55:00 -4384.821462c -5.50  -3.59
iter:   4 14:55:57 -4384.820604c -5.99  -3.59
iter:   5 14:56:53 -4384.820324c -5.23  -3.70
iter:   6 14:57:40 -4384.820177c -6.37  -4.09c
iter:   7 14:58:31 -4384.820157c -6.57  -4.17c
iter:   8 14:59:29 -4384.820195c -6.66  -4.30c
iter:   9 15:00:49 -4384.820156c -6.73  -4.47c
iter:  10 15:01:36 -4384.820152c -7.53c -4.64c

Converged after 10 iterations.

Dipole moment: (-10.108671, -3.505088, -0.001273) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +463.522096
Potential:     -499.707296
External:        +0.000000
XC:            -4347.706785
Entropy (-ST):   -0.514886
Local:           -0.670724
--------------------------
Free energy:   -4385.077595
Extrapolated:  -4384.820152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.22160    1.09230
  0   324      0.29031    0.75415
  0   325      0.35612    0.47731
  0   326      0.42933    0.26200

  1   323     -0.22866    1.98175
  1   324     -0.20475    1.97688
  1   325      0.00103    1.83225
  1   326      0.08819    1.64085


Fermi level: 0.24012

No gap

Forces in eV/Ang:
  0 Cu    0.00247   -0.00762    0.01057
  1 Cu   -0.00160    0.00014    0.01442
  2 Cu   -0.00284   -0.00542    0.00929
  3 Cu    0.00750    0.01350    0.00339
  4 Cu   -0.00485    0.00472    0.00342
  5 Cu   -0.00029    0.01415    0.00467
  6 Cu    0.00527    0.00397    0.00262
  7 Cu    0.00107    0.00328    0.00472
  8 Cu    0.00670    0.00080   -0.01184
  9 Cu   -0.00164    0.00373    0.00607
 10 Cu   -0.00029    0.00282    0.00120
 11 Cu   -0.00271    0.00027    0.00735
 12 Cu    0.00251    0.00034   -0.00770
 13 Cu    0.00258   -0.00504   -0.00735
 14 Cu   -0.00407   -0.00541    0.00454
 15 Cu    0.00093    0.00377   -0.00828
 16 Cu   -0.00113   -0.00292   -0.00228
 17 Cu    0.00986    0.00430   -0.01081
 18 Cu   -0.00395   -0.00477   -0.00205
 19 Cu   -0.00659   -0.00075   -0.00475
 20 Cu    0.01124   -0.00640    0.00932
 21 Cu    0.00144   -0.00060   -0.01072
 22 Cu   -0.00132   -0.00162    0.01181
 23 Cu    0.00079   -0.00627    0.01672
 24 Cu   -0.00779    0.00841   -0.00475
 25 Cu   -0.00950   -0.00297   -0.00292
 26 Cu    0.00271   -0.00013    0.00864
 27 Cu    0.00254    0.00312    0.00226
 28 Cu   -0.00360   -0.00184    0.00661
 29 Cu    0.00317    0.00068    0.00273
 30 Cu   -0.00604   -0.00199    0.01291
 31 Cu    0.00333    0.00127   -0.00002
 32 Cu    0.00102    0.00838    0.01944
 33 Cu   -0.00201   -0.00229   -0.00484
 34 Cu    0.00178    0.00568   -0.00355
 35 Cu   -0.00477   -0.01464    0.01145
 36 Cu    0.00437    0.01071   -0.00509
 37 Cu    0.00012    0.00720   -0.01163
 38 Cu    0.00291   -0.00249    0.00014
 39 Cu    0.00073   -0.00680   -0.01683
 40 Cu   -0.00376   -0.00056   -0.00240
 41 Cu   -0.00232   -0.00570    0.00832
 42 Cu   -0.00298   -0.00202   -0.00413
 43 Cu    0.00348   -0.00025   -0.00497
 44 Cu    0.00563   -0.00603   -0.00233
 45 Cu   -0.00172   -0.00017   -0.00699
 46 Cu    0.00546    0.00547    0.01058
 47 Cu   -0.00503   -0.01091   -0.00032
 48 Cu    0.00144   -0.00125   -0.00824
 49 Cu   -0.00544   -0.00170    0.00873
 50 Cu    0.00371    0.00528   -0.00614
 51 Cu   -0.00038   -0.00384    0.00005
 52 Cu   -0.00110   -0.01454   -0.00271
 53 Cu    0.00204    0.00496   -0.00450
 54 Cl   -0.02322    0.00312   -0.02407
 55 Cl    0.02133    0.00199    0.00327
 56 Cl   -0.00716    0.00728   -0.00792
 57 Cl    0.00314   -0.00973   -0.01128
 58 Cl    0.00252   -0.02377    0.02328
 59 Cl   -0.00283    0.02453   -0.02422
 60 Cl    0.00804    0.02648   -0.02296
 61 Cl   -0.01169   -0.01868    0.00327

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.915197   -0.015239   10.006999    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.208258    2.276204    9.941852    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279928    0.021594    9.930944    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.591736    2.292606   10.033035    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900650    3.023885   12.117340    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578300    0.747452   12.125324    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512167    3.027802   12.136932    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.212716    0.769570   12.081653    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513472    1.508119   14.261853    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825479    3.778097   14.294166    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894293    1.505575   14.251697    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204339    3.784236   14.257350    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888154   -0.008637   16.426366    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.192756    2.259092   16.390779    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273329   -0.006516   16.407175    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580520    2.255915   16.416069    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885666    3.019525   18.543267    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.563007    0.730773   18.564362    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.505600    3.007906   18.547313    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.209099    0.743446   18.545651    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485938    1.471728   20.654442    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.810198    3.756839   20.745725    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.910139    1.519259   20.592608    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.187298    3.737655   20.626381    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.532580    4.561106   10.025837    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.863426    4.559313   10.003703    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.199970    5.315059   12.111120    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808845    5.293139   12.137535    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130380    6.046278   14.258866    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514295    6.042390   14.276377    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504963    4.528786   16.422737    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889787    4.526008   16.413139    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.192660    5.294276   18.569602    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.804091    5.264841   18.600104    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.103106    6.045926   20.663914    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.524247    6.061330   20.743224    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.494998   -0.028672    9.939983    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.830710    2.296915   10.059009    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132048    3.017485   12.143636    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.825492    0.740900   12.115212    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129338    1.510788   14.271745    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437335    3.780859   14.273392    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504966   -0.004849   16.410273    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814774    2.253130   16.428514    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.118034    3.011339   18.575283    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.821931    0.722269   18.576853    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.160389    1.475097   20.698001    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.427918    3.743913   20.662779    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.113865    4.511579   10.092513    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.454704    5.304388   12.123617    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745426    6.043770   14.279089    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123929    4.531090   16.434523    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.442405    5.285522   18.558089    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.739729    6.013238   20.751849    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.783400    1.977727   22.543356    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.211133    4.054155    8.143059    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.090008    5.117368   22.560075    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.924931    0.951049    8.123943    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.368232    4.971830    7.948487    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.549029    1.130266   22.736880    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.720865    4.852810   22.582578    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.310310    1.176250    8.101787    ( 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 15:02:56 -4384.822650  -4.16
iter:   2 15:03:45 -4384.822190  -5.38  -3.66
iter:   3 15:04:37 -4384.821869c -5.84  -3.71
iter:   4 15:05:24 -4384.821300c -5.78  -3.79
iter:   5 15:06:14 -4384.821277c -6.44  -4.05c
iter:   6 15:07:06 -4384.821261c -6.29  -4.16c
iter:   7 15:07:53 -4384.821267c -6.96  -4.40c
iter:   8 15:08:47 -4384.821247c -7.12  -4.58c
iter:   9 15:09:43 -4384.821236c -7.33  -4.73c
iter:  10 15:10:45 -4384.821236c -8.01c -4.82c

Converged after 10 iterations.

Dipole moment: (-9.956516, -3.276062, 0.000631) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +464.274249
Potential:     -500.353204
External:        +0.000000
XC:            -4347.819494
Entropy (-ST):   -0.514978
Local:           -0.665299
--------------------------
Free energy:   -4385.078725
Extrapolated:  -4384.821236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.22402    1.09389
  0   324      0.29331    0.75295
  0   325      0.35875    0.47771
  0   326      0.43187    0.26246

  1   323     -0.22554    1.98168
  1   324     -0.20179    1.97683
  1   325      0.00451    1.83112
  1   326      0.09079    1.64127


Fermi level: 0.24285

No gap

Forces in eV/Ang:
  0 Cu   -0.00893    0.00749    0.01043
  1 Cu   -0.00092   -0.00626    0.01042
  2 Cu   -0.00151    0.00416    0.00389
  3 Cu    0.00711   -0.00425   -0.00664
  4 Cu   -0.00002    0.00719    0.00650
  5 Cu   -0.00178    0.00519    0.00648
  6 Cu    0.00446    0.00841    0.00032
  7 Cu    0.00073   -0.00100    0.00722
  8 Cu    0.00426    0.00120   -0.01341
  9 Cu   -0.00253    0.00459    0.00405
 10 Cu    0.00401    0.00179    0.00020
 11 Cu    0.00024    0.00120    0.00239
 12 Cu    0.00296   -0.00009   -0.00004
 13 Cu    0.00306   -0.00509   -0.00255
 14 Cu   -0.00164    0.00075    0.00240
 15 Cu    0.00053   -0.00126   -0.00855
 16 Cu   -0.00206   -0.00375    0.00043
 17 Cu    0.00860    0.00020   -0.00249
 18 Cu   -0.00297   -0.00819   -0.00124
 19 Cu   -0.00245    0.00081    0.00016
 20 Cu   -0.00084   -0.00555   -0.00977
 21 Cu    0.00092    0.00780   -0.01458
 22 Cu   -0.00297    0.00109   -0.01608
 23 Cu    0.00382   -0.00436   -0.00280
 24 Cu   -0.00331    0.00498    0.00658
 25 Cu   -0.00086   -0.00158    0.00028
 26 Cu   -0.00175   -0.00101    0.00182
 27 Cu    0.00215    0.00016    0.00049
 28 Cu   -0.00311   -0.00151    0.00008
 29 Cu    0.00192   -0.00211    0.00688
 30 Cu   -0.00522   -0.00221    0.01652
 31 Cu    0.00461   -0.00052    0.00531
 32 Cu   -0.00149    0.00477    0.00235
 33 Cu   -0.00032    0.00055   -0.00565
 34 Cu    0.00813   -0.00430   -0.01378
 35 Cu   -0.00610   -0.01243   -0.00820
 36 Cu    0.00899    0.01494    0.00374
 37 Cu   -0.00587   -0.00037   -0.00117
 38 Cu    0.00331    0.00108    0.00009
 39 Cu    0.00173   -0.00421   -0.00149
 40 Cu   -0.00474   -0.00040   -0.00237
 41 Cu   -0.00088    0.00106    0.00931
 42 Cu   -0.00276    0.00091   -0.00420
 43 Cu    0.00000   -0.00257    0.00054
 44 Cu   -0.00023   -0.00733   -0.00578
 45 Cu    0.00235   -0.00038   -0.00164
 46 Cu    0.00423    0.00058   -0.00213
 47 Cu   -0.00286    0.00062    0.00165
 48 Cu    0.00554   -0.00245    0.02516
 49 Cu   -0.00749    0.00019    0.00278
 50 Cu    0.00160   -0.00128   -0.00147
 51 Cu   -0.00377   -0.00229    0.00375
 52 Cu    0.00217   -0.00459   -0.00597
 53 Cu    0.00301   -0.00403   -0.00583
 54 Cl   -0.00831    0.01416    0.00746
 55 Cl    0.00507   -0.00591    0.00649
 56 Cl   -0.00108    0.00415   -0.00019
 57 Cl    0.00042   -0.00761    0.01307
 58 Cl    0.01151   -0.01657   -0.02587
 59 Cl   -0.01301    0.02132    0.01830
 60 Cl   -0.00147    0.01555    0.02499
 61 Cl   -0.00608   -0.01071   -0.01125

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.915312   -0.014974   10.009520    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.208008    2.277435    9.946130    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.280752    0.021547    9.934326    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.592925    2.293544   10.033011    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900210    3.025485   12.118572    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578605    0.750069   12.126481    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513335    3.028642   12.138237    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.212908    0.770507   12.084356    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514201    1.508285   14.261951    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825207    3.778668   14.294964    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894180    1.506128   14.252482    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203714    3.784329   14.258306    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888029   -0.009012   16.424532    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193162    2.258209   16.390052    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272886   -0.007725   16.407516    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580666    2.256064   16.415370    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886447    3.018953   18.542393    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.563975    0.731021   18.561947    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.504731    3.006987   18.546412    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.208231    0.742527   18.544256    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.486788    1.470066   20.652145    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.810837    3.756127   20.741084    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.910957    1.518658   20.590279    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.187098    3.736101   20.627626    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.531331    4.562719   10.027694    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.862621    4.559421   10.003476    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200566    5.315210   12.113016    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809648    5.294052   12.138414    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130295    6.046126   14.260620    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514610    6.042810   14.276335    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504144    4.528203   16.423197    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890112    4.526005   16.412844    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.192628    5.294645   18.571326    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.803871    5.263883   18.597638    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.102996    6.046201   20.661255    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.524311    6.059766   20.739986    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.495612   -0.026708    9.942982    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.830807    2.297774   10.057439    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131667    3.017877   12.144029    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.825702    0.740677   12.114038    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128899    1.510685   14.272147    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436934    3.780226   14.274297    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504679   -0.005726   16.410529    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815406    2.252753   16.428324    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.118708    3.009535   18.574515    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.821524    0.721890   18.575496    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.161919    1.474932   20.698683    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.427645    3.742468   20.662362    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.113214    4.511695   10.095314    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.453953    5.304256   12.125793    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745701    6.044691   14.278885    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123999    4.530184   16.434309    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.442043    5.282766   18.557451    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.739113    6.013477   20.748695    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.778631    1.982025   22.541520    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.215229    4.052427    8.145048    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.090633    5.118671   22.557527    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.923701    0.948841    8.126855    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.372327    4.966740    7.948697    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.544895    1.136108   22.735556    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.721397    4.859723   22.582297    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.307800    1.171370    8.102452    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:12:11 -4384.841907  -3.95
iter:   2 15:12:58 -4384.829625  -4.39  -3.15
iter:   3 15:13:56 -4384.825747c -4.97  -3.36
iter:   4 15:14:47 -4384.822567c -5.96  -3.51
iter:   5 15:15:47 -4384.822438c -5.61  -3.83
iter:   6 15:16:40 -4384.822376c -6.65  -4.20c
iter:   7 15:17:32 -4384.822376c -6.60  -4.29c
iter:   8 15:18:24 -4384.822368c -7.50c -4.45c

Converged after 8 iterations.

Dipole moment: (-9.957565, -3.260498, 0.002181) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +464.401558
Potential:     -500.416639
External:        +0.000000
XC:            -4347.876549
Entropy (-ST):   -0.515044
Local:           -0.673216
--------------------------
Free energy:   -4385.079890
Extrapolated:  -4384.822368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.22315    1.09490
  0   324      0.29269    0.75271
  0   325      0.35790    0.47838
  0   326      0.43105    0.26278

  1   323     -0.22594    1.98163
  1   324     -0.20189    1.97670
  1   325      0.00421    1.83054
  1   326      0.09006    1.64145


Fermi level: 0.24218

No gap

Forces in eV/Ang:
  0 Cu   -0.00223    0.00607    0.00746
  1 Cu    0.00397   -0.01057    0.00529
  2 Cu   -0.00572    0.00731   -0.00286
  3 Cu   -0.00366   -0.00223   -0.00319
  4 Cu    0.00329    0.00159    0.00020
  5 Cu   -0.00226   -0.00652    0.00146
  6 Cu    0.00012    0.00434   -0.00707
  7 Cu   -0.00089   -0.00376   -0.00519
  8 Cu    0.00116    0.00070   -0.01283
  9 Cu   -0.00241    0.00238   -0.00012
 10 Cu    0.00508   -0.00107   -0.00575
 11 Cu    0.00483    0.00200   -0.00249
 12 Cu    0.00243   -0.00079    0.00571
 13 Cu    0.00159   -0.00279   -0.00105
 14 Cu    0.00115    0.00648   -0.00236
 15 Cu    0.00140   -0.00395   -0.00577
 16 Cu   -0.00412    0.00116    0.00465
 17 Cu    0.00141   -0.00436    0.01055
 18 Cu    0.00006   -0.00382    0.00325
 19 Cu    0.00421   -0.00085    0.00449
 20 Cu   -0.00463    0.00463   -0.00301
 21 Cu   -0.00439    0.00800   -0.00389
 22 Cu   -0.00824   -0.00223    0.00055
 23 Cu    0.00946    0.00686    0.00750
 24 Cu    0.01024   -0.00277    0.00545
 25 Cu   -0.00355    0.00571   -0.00047
 26 Cu   -0.00517    0.00069   -0.00772
 27 Cu   -0.00403    0.00139   -0.00095
 28 Cu   -0.00100    0.00078   -0.00786
 29 Cu   -0.00098   -0.00354    0.00612
 30 Cu   -0.00150    0.00007    0.01069
 31 Cu    0.00281   -0.00152    0.00643
 32 Cu   -0.00239   -0.00141   -0.00606
 33 Cu    0.00194    0.00349    0.00530
 34 Cu    0.00762   -0.01112   -0.00630
 35 Cu   -0.00417   -0.00470   -0.00218
 36 Cu   -0.00026   -0.00079    0.00212
 37 Cu   -0.00610   -0.00116   -0.00299
 38 Cu    0.00371   -0.00363   -0.00105
 39 Cu    0.00130    0.00081    0.00354
 40 Cu   -0.00278    0.00038   -0.00612
 41 Cu    0.00020    0.00602    0.00263
 42 Cu   -0.00019    0.00345   -0.00757
 43 Cu   -0.00432   -0.00299   -0.00051
 44 Cu   -0.00381   -0.00159   -0.00260
 45 Cu    0.00525   -0.00195    0.00550
 46 Cu   -0.00250   -0.00437    0.00284
 47 Cu    0.00248    0.00640    0.00413
 48 Cu    0.01080    0.00526   -0.00604
 49 Cu   -0.00135    0.00430   -0.00962
 50 Cu   -0.00068   -0.00703   -0.00023
 51 Cu   -0.00471    0.00134    0.00328
 52 Cu    0.00410    0.00759   -0.00405
 53 Cu    0.00732   -0.01051    0.00605
 54 Cl   -0.01015    0.01397   -0.00867
 55 Cl    0.00654   -0.00535    0.01095
 56 Cl   -0.00638    0.01321   -0.00286
 57 Cl    0.00283   -0.01453    0.00567
 58 Cl    0.01054   -0.02583    0.00503
 59 Cl   -0.01477    0.02885   -0.00367
 60 Cl   -0.00470    0.01048    0.00314
 61 Cl   -0.00448   -0.00363   -0.00254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.915843   -0.013545   10.013999    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.208452    2.278167    9.953360    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.281377    0.022437    9.939199    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.593708    2.295590   10.033664    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899980    3.027847   12.120105    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578852    0.752904   12.128173    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514889    3.030006   12.139471    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213034    0.771471   12.087769    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515110    1.508629   14.261649    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824713    3.779579   14.295677    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894500    1.506790   14.252935    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203364    3.784711   14.258902    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888034   -0.009767   16.422528    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193680    2.256740   16.389199    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272533   -0.008680   16.407293    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581055    2.255721   16.414102    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887200    3.018331   18.541893    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.564998    0.730603   18.560069    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.503581    3.005566   18.545290    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207471    0.740775   18.542550    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.487013    1.468694   20.647833    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.811014    3.755747   20.733717    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.911463    1.517677   20.586275    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188219    3.735175   20.630688    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.531606    4.564326   10.031859    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.860804    4.560947   10.003189    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200609    5.315781   12.114665    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.810396    5.295786   12.139821    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130206    6.046102   14.262150    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514834    6.043036   14.276414    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503069    4.527337   16.423857    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890681    4.525560   16.412882    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.192227    5.294378   18.572069    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.803859    5.262812   18.594490    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.103382    6.044678   20.656826    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.524032    6.057249   20.734219    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.496076   -0.024610    9.948558    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.830237    2.298848   10.054788    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131401    3.018030   12.144331    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.826179    0.741022   12.113707    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128146    1.510793   14.272147    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436410    3.780100   14.275330    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504365   -0.006655   16.410413    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815801    2.251801   16.428298    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119227    3.006845   18.573286    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.821761    0.720832   18.574378    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.163747    1.473570   20.700193    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.427919    3.740495   20.661450    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.113234    4.512357   10.098955    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.453176    5.304772   12.127387    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745845    6.045079   14.278879    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123656    4.528991   16.434117    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.441992    5.279844   18.556149    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.739037    6.012366   20.744835    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.770875    1.989572   22.536680    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.221476    4.050055    8.149923    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.089816    5.123019   22.552626    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.922932    0.943096    8.132361    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.380119    4.954962    7.950570    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.536586    1.149564   22.731821    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.721318    4.872002   22.580712    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.303664    1.163175    8.104207    ( 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 15:19:41 -4384.837897  -3.70
iter:   2 15:20:26 -4384.825410  -4.51  -3.19
iter:   3 15:21:17 -4384.825319c -5.44  -3.54
iter:   4 15:22:20 -4384.824293c -6.05  -3.57
iter:   5 15:23:25 -4384.824020c -5.18  -3.67
iter:   6 15:24:19 -4384.823844c -6.33  -4.10c
iter:   7 15:25:14 -4384.823828c -6.83  -4.16c
iter:   8 15:26:05 -4384.823854c -6.66  -4.26c
iter:   9 15:27:07 -4384.823838c -6.80  -4.42c
iter:  10 15:27:54 -4384.823834c -7.79c -4.60c

Converged after 10 iterations.

Dipole moment: (-9.968101, -3.375218, 0.003236) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +464.711859
Potential:     -500.630189
External:        +0.000000
XC:            -4347.986652
Entropy (-ST):   -0.515139
Local:           -0.661282
--------------------------
Free energy:   -4385.081404
Extrapolated:  -4384.823834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.22173    1.09967
  0   324      0.29245    0.75167
  0   325      0.35668    0.48116
  0   326      0.43035    0.26335

  1   323     -0.22608    1.98158
  1   324     -0.20095    1.97638
  1   325      0.00425    1.82977
  1   326      0.08938    1.64208


Fermi level: 0.24173

No gap

Forces in eV/Ang:
  0 Cu    0.00409    0.00269    0.00887
  1 Cu   -0.00150   -0.00454   -0.00501
  2 Cu   -0.00649    0.00720   -0.01018
  3 Cu   -0.00482   -0.00715   -0.00436
  4 Cu    0.00261    0.00159    0.00584
  5 Cu   -0.00292   -0.00734    0.00822
  6 Cu    0.00073    0.00223    0.00110
  7 Cu   -0.00054   -0.00008    0.00677
  8 Cu   -0.00075   -0.00018   -0.00843
  9 Cu   -0.00104    0.00015    0.00239
 10 Cu    0.00339   -0.00133   -0.00340
 11 Cu    0.00572    0.00073    0.00045
 12 Cu   -0.00041   -0.00155    0.00800
 13 Cu    0.00070   -0.00044   -0.00028
 14 Cu    0.00379    0.00631   -0.00166
 15 Cu    0.00191   -0.00581   -0.00247
 16 Cu   -0.00136    0.00405   -0.00334
 17 Cu   -0.00398   -0.00470   -0.00105
 18 Cu   -0.00163   -0.00160   -0.00434
 19 Cu    0.00728   -0.00103   -0.00953
 20 Cu   -0.00568   -0.00081    0.00069
 21 Cu    0.00114    0.00383    0.00413
 22 Cu   -0.00137   -0.00908    0.00645
 23 Cu    0.00314    0.00250    0.00453
 24 Cu    0.00864   -0.00014    0.00035
 25 Cu    0.00666    0.00428   -0.00393
 26 Cu   -0.00577    0.00176   -0.00204
 27 Cu   -0.00626    0.00051    0.01160
 28 Cu    0.00161    0.00140   -0.00706
 29 Cu   -0.00248   -0.00113    0.00763
 30 Cu    0.00107    0.00024    0.00765
 31 Cu    0.00047   -0.00280    0.00501
 32 Cu   -0.00267   -0.00869   -0.01571
 33 Cu    0.00158    0.00023   -0.00786
 34 Cu   -0.00161   -0.00428   -0.00773
 35 Cu    0.00669    0.00416   -0.00328
 36 Cu   -0.00574   -0.00522   -0.00039
 37 Cu    0.00055   -0.00169   -0.00278
 38 Cu    0.00101   -0.00467    0.00582
 39 Cu    0.00239    0.00639    0.01122
 40 Cu   -0.00016    0.00067   -0.00217
 41 Cu   -0.00021    0.00734    0.00192
 42 Cu    0.00133    0.00122   -0.00659
 43 Cu   -0.00588   -0.00182   -0.00255
 44 Cu   -0.00178   -0.00219   -0.00829
 45 Cu    0.00650   -0.00179    0.00020
 46 Cu   -0.00748   -0.00514    0.00435
 47 Cu    0.00461    0.00783    0.00520
 48 Cu    0.00445    0.01282   -0.01919
 49 Cu    0.00325    0.00391    0.00342
 50 Cu   -0.00306   -0.00679    0.00212
 51 Cu   -0.00361    0.00120    0.00294
 52 Cu    0.00505    0.00692   -0.01176
 53 Cu    0.00657   -0.00754    0.01284
 54 Cl    0.00396    0.01004   -0.00083
 55 Cl   -0.00538   -0.00887    0.00606
 56 Cl   -0.00261    0.00330    0.01574
 57 Cl   -0.00026   -0.00466   -0.01484
 58 Cl    0.00058   -0.01842    0.01557
 59 Cl   -0.00598    0.01897    0.00282
 60 Cl   -0.01426   -0.00654    0.01371
 61 Cl    0.00988    0.00956   -0.01106

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    90.311    90.310   0.4% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    391.381   391.381   1.9% ||
Hamiltonian:                               174.238     0.399   0.0% |
 Atomic:                                     5.607     2.606   0.0% |
  XC Correction:                             3.001     3.001   0.0% |
 Calculate atomic Hamiltonians:             33.638    33.638   0.2% |
 Communicate:                                6.580     6.580   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.105     0.105   0.0% |
 XC 3D grid:                               127.907    23.157   0.1% |
  VdW-DF integral:                         104.750     3.799   0.0% |
   Convolution:                              6.122     6.122   0.0% |
   FFT:                                      3.242     3.242   0.0% |
   gather:                                  36.073    36.073   0.2% |
   hmm1:                                     1.997     1.997   0.0% |
   hmm2:                                     4.771     4.771   0.0% |
   iFFT:                                     3.489     3.489   0.0% |
   potential:                               38.963     0.503   0.0% |
    collect:                                 6.135     6.135   0.0% |
    p1:                                     16.611    16.611   0.1% |
    p2:                                      6.593     6.593   0.0% |
    sum:                                     9.120     9.120   0.0% |
   splines:                                  6.294     6.294   0.0% |
LCAO initialization:                       244.213     0.521   0.0% |
 LCAO eigensolver:                          13.764     0.002   0.0% |
  Blacs Orbital Layouts:                     0.870     0.001   0.0% |
   General diagonalize:                      0.856     0.856   0.0% |
   Redistribute coefs:                       0.007     0.007   0.0% |
   Send coefs to domains:                    0.005     0.005   0.0% |
  Calculate projections:                     0.013     0.013   0.0% |
  Distribute overlap matrix:                12.390     0.001   0.0% |
   Scalapack redistribute:                   0.015     0.015   0.0% |
   blocked summation:                       12.374    12.374   0.1% |
  Potential matrix:                          0.263     0.263   0.0% |
  SparseAtomicCorrection:                    0.052     0.052   0.0% |
  Sum over cells:                            0.175     0.175   0.0% |
 LCAO to grid:                             227.446   227.446   1.1% |
 Set positions (LCAO WFS):                   2.483     0.058   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.055     0.055   0.0% |
  ST tci:                                    0.426     0.426   0.0% |
  Scalapack redistribute:                    0.032     0.032   0.0% |
  blocked summation:                         1.757     1.757   0.0% |
  mktci:                                     0.153     0.153   0.0% |
PWDescriptor:                                0.755     0.755   0.0% |
Redistribute:                                0.911     0.911   0.0% |
SCF-cycle:                               19298.504  1198.852   5.9% |-|
 Davidson:                               13431.826  3281.333  16.1% |-----|
  Apply H:                                1468.559  1446.818   7.1% |--|
   HMM T:                                   21.741    21.741   0.1% |
  Subspace diag:                          2338.668     0.079   0.0% |
   calc_h_matrix:                         1773.956   325.862   1.6% ||
    Apply H:                              1448.094  1424.755   7.0% |--|
     HMM T:                                 23.339    23.339   0.1% |
   diagonalize:                            103.242   103.242   0.5% |
   rotate_psi:                             461.391   461.391   2.3% ||
  calc. matrices:                         5027.268  2220.739  10.9% |---|
   Apply H:                               2806.530  2763.762  13.6% |----|
    HMM T:                                  42.767    42.767   0.2% |
  diagonalize:                             447.530   447.530   2.2% ||
  rotate_psi:                              868.468   868.468   4.3% |-|
 Density:                                 1643.945     0.016   0.0% |
  Atomic density matrices:                   9.737     9.737   0.0% |
  Mix:                                     728.654   728.654   3.6% ||
  Multipole moments:                         0.424     0.424   0.0% |
  Pseudo density:                          905.114   905.097   4.5% |-|
   Symmetrize density:                       0.017     0.017   0.0% |
 Hamiltonian:                             2948.100     6.354   0.0% |
  Atomic:                                   94.267    48.768   0.2% |
   XC Correction:                           45.500    45.500   0.2% |
  Calculate atomic Hamiltonians:           590.894   590.894   2.9% ||
  Communicate:                              93.121    93.121   0.5% |
  Poisson:                                   1.851     1.851   0.0% |
  XC 3D grid:                             2161.612   321.626   1.6% ||
   VdW-DF integral:                       1839.987    65.315   0.3% |
    Convolution:                           104.541   104.541   0.5% |
    FFT:                                    56.009    56.009   0.3% |
    gather:                                761.787   761.787   3.7% ||
    hmm1:                                   33.287    33.287   0.2% |
    hmm2:                                   79.775    79.775   0.4% |
    iFFT:                                   58.325    58.325   0.3% |
    potential:                             680.943     7.559   0.0% |
     collect:                              100.947   100.947   0.5% |
     p1:                                   292.413   292.413   1.4% ||
     p2:                                   112.124   112.124   0.6% |
     sum:                                  167.900   167.900   0.8% |
    splines:                                 0.004     0.004   0.0% |
 Orthonormalize:                            75.781     0.008   0.0% |
  calc_s_matrix:                             9.178     9.178   0.0% |
  inverse-cholesky:                          3.810     3.810   0.0% |
  projections:                              49.524    49.524   0.2% |
  rotate_psi_s:                             13.261    13.261   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     135.241   135.241   0.7% |
-------------------------------------------------------------------
Total:                                             20335.555 100.0%

Memory usage: 1.26 GiB
Date: Mon Oct 17 15:28:13 2022
