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

User:   thorkong@node025.cluster
Date:   Sat Oct  8 21:45:24 2022
Arch:   x86_64
Pid:    48264
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: -2481378.197003

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: 241.64 MiB
  Calculator: 729.10 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: 674.49 MiB
      Arrays psit_nG: 315.53 MiB
      Eigensolver: 341.52 MiB
      Projections: 1.48 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: 58
Number of atomic orbitals: 862
Number of bands in calculation: 378
Number of valence electrons: 622
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                              
                                              
                                              
                                              
                                 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                                 
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.919210   -0.014911   10.030662    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.168920    2.247074    9.988517    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.252920   -0.013828   10.032887    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585130    2.295790   10.030651    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898596    3.028807   12.145638    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586075    0.755898   12.160209    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512236    3.022663   12.135698    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210731    0.756118   12.145644    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510754    1.508860   14.275512    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820552    3.778029   14.277375    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896761    1.512628   14.275343    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200498    3.778293   14.275510    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888624    0.003058   16.411485    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201161    2.265723   16.406569    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.282240    0.003134   16.411259    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585366    2.260362   16.411482    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895255    3.015637   18.537104    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582367    0.753759   18.586541    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509476    3.021067   18.548476    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.197656    0.759807   18.537108    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510714    1.474183   20.692042    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.852971    3.796718   20.695496    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.899789    1.514346   20.710442    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.170515    3.795530   20.692038    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511065    4.569472    9.991964    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.900782    4.530719    9.963744    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.199991    5.284793   12.146929    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.824069    5.283910   12.146912    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.133033    6.040699   14.272487    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510979    6.039670   14.276776    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510935    4.534842   16.408441    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897219    4.530686   16.407218    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.206489    5.288571   18.537074    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.810998    5.287615   18.538368    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.102519    6.058701   20.653342    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509215    6.036640   20.720246    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.512534    0.007031    9.963741    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.851254    2.248203    9.991965    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126448    3.028130   12.146907    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815171    0.755164   12.146930    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124402    1.513086   14.276772    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436324    3.783334   14.272484    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510707    0.003995   16.407220    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821162    2.265463   16.408439    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.123119    3.014955   18.538366    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.821693    0.758902   18.537075    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.120908    1.513039   20.720254    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436697    3.747833   20.653337    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.122016    4.529407    9.973545    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439320    5.289971   12.097670    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.739485    6.040625   14.272720    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124982    4.531141   16.408672    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435632    5.287837   18.523871    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.768985    6.057613   20.651091    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.514897    3.024120   22.988624    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.507024    3.019591    7.695354    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.439810    5.290178   22.964300    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.582080    0.753531    7.719852    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:50:19 -4325.080214
iter:   2 21:51:07 -4304.837540  -0.09  -1.00
iter:   3 21:51:50 -4266.427759  -0.53  -1.13
iter:   4 21:52:33 -4242.836573  -1.55  -1.28
iter:   5 21:53:15 -4237.266680  -1.60  -1.43
iter:   6 21:53:59 -4237.274269  -1.79  -1.55
iter:   7 21:54:41 -4242.341298  -1.63  -1.69
iter:   8 21:55:24 -4238.144425  -2.13  -1.82
iter:   9 21:56:07 -4236.485182  -2.73  -1.90
iter:  10 21:57:00 -4235.826971  -2.54  -2.05
iter:  11 21:57:59 -4235.523234  -2.97  -2.21
iter:  12 21:58:55 -4235.532292c -3.64  -2.66
iter:  13 21:59:43 -4235.520521c -4.25  -2.77
iter:  14 22:00:26 -4235.507365c -3.62  -2.87
iter:  15 22:01:13 -4235.504405c -4.10  -3.04
iter:  16 22:01:56 -4235.498232c -5.07  -3.22
iter:  17 22:02:43 -4235.493174c -4.19  -3.27
iter:  18 22:03:29 -4235.492831c -4.85  -3.51
iter:  19 22:04:15 -4235.492981c -5.95  -3.60
iter:  20 22:05:07 -4235.492767c -6.22  -3.59
iter:  21 22:06:00 -4235.492441c -5.91  -3.59
iter:  22 22:06:44 -4235.492245c -5.89  -3.65
iter:  23 22:07:40 -4235.491982c -5.88  -3.72
iter:  24 22:08:24 -4235.491935c -6.17  -3.94
iter:  25 22:09:07 -4235.491924c -6.79  -4.13c
iter:  26 22:09:50 -4235.491950c -6.93  -4.22c
iter:  27 22:10:34 -4235.491918c -7.27  -4.25c
iter:  28 22:11:17 -4235.491912c -7.17  -4.34c
iter:  29 22:12:00 -4235.491916c -7.37  -4.46c
iter:  30 22:12:57 -4235.491924c -7.79c -4.55c

Converged after 30 iterations.

Dipole moment: (-11.700605, -3.462954, -0.000581) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +390.374373
Potential:     -437.647786
External:        +0.000000
XC:            -4187.098840
Entropy (-ST):   -0.543760
Local:           -0.847791
--------------------------
Free energy:   -4235.763804
Extrapolated:  -4235.491924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.45301    1.25133
  0   310     -0.37952    0.88982
  0   311     -0.31828    0.60572
  0   312     -0.14054    0.13686

  1   309     -0.99600    1.99477
  1   310     -0.87817    1.98310
  1   311     -0.56846    1.68265
  1   312     -0.48624    1.39943


Fermi level: -0.40165

No gap

Forces in eV/Ang:
  0 Cu   -0.20318    0.11043   -0.42043
  1 Cu    0.31919    0.18432   -0.34677
  2 Cu    0.20700    0.11956   -0.42561
  3 Cu   -0.00599   -0.23105   -0.42039
  4 Cu    0.02765   -0.07703   -0.17608
  5 Cu    0.00304    0.00181   -0.08010
  6 Cu   -0.00016   -0.00003   -0.07423
  7 Cu   -0.05292    0.06253   -0.17608
  8 Cu    0.01223    0.02364   -0.01309
  9 Cu   -0.02035   -0.01170   -0.01528
 10 Cu   -0.04282   -0.02467    0.01803
 11 Cu    0.02654   -0.00115   -0.01309
 12 Cu    0.01110   -0.01874    0.07144
 13 Cu    0.02024    0.01173    0.01618
 14 Cu   -0.01968   -0.01131    0.06967
 15 Cu   -0.01072    0.01906    0.07143
 16 Cu    0.02712    0.08049    0.17222
 17 Cu    0.00276    0.00164   -0.03674
 18 Cu    0.00006    0.00009    0.07442
 19 Cu    0.08324   -0.01672    0.17223
 20 Cu    0.00165    0.35084    0.33836
 21 Cu   -0.31933   -0.18433    0.34733
 22 Cu   -0.10641   -0.06140   -0.16165
 23 Cu    0.30455   -0.17390    0.33834
 24 Cu   -0.00166   -0.35081   -0.33781
 25 Cu   -0.10345    0.05333    0.18085
 26 Cu    0.08898    0.00801   -0.17479
 27 Cu   -0.08366    0.01701   -0.17203
 28 Cu   -0.01119    0.01863   -0.07077
 29 Cu    0.00746    0.04804    0.01829
 30 Cu   -0.01246   -0.02375    0.01388
 31 Cu   -0.04514    0.01724   -0.01787
 32 Cu   -0.05102   -0.07312    0.17502
 33 Cu    0.05248   -0.06239    0.17638
 34 Cu    0.20331   -0.11061    0.42101
 35 Cu    0.00560    0.11641   -0.17979
 36 Cu   -0.00558   -0.11618    0.18085
 37 Cu   -0.30473    0.17406   -0.33783
 38 Cu   -0.02713   -0.08091   -0.17204
 39 Cu    0.05140    0.07313   -0.17481
 40 Cu    0.04530   -0.01749    0.01831
 41 Cu    0.01050   -0.01892   -0.07078
 42 Cu   -0.00769   -0.04764   -0.01786
 43 Cu   -0.02684    0.00114    0.01389
 44 Cu   -0.02783    0.07670    0.17637
 45 Cu   -0.08886   -0.00757    0.17503
 46 Cu    0.10358   -0.05330   -0.17981
 47 Cu    0.00584    0.23145    0.42107
 48 Cu    0.10607    0.06128    0.16268
 49 Cu   -0.00275   -0.00153    0.03677
 50 Cu    0.01937    0.01123   -0.06917
 51 Cu    0.04228    0.02446   -0.01770
 52 Cu   -0.00320   -0.00180    0.08106
 53 Cu   -0.20754   -0.11980    0.42636
 54 Cl    0.00090    0.00057   -1.41591
 55 Cl   -0.00100   -0.00056    1.41405
 56 Cl   -0.00042   -0.00020   -1.40710
 57 Cl    0.00033    0.00021    1.40502

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.898892   -0.003868    9.988619    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.200839    2.265506    9.953840    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.273620   -0.001872    9.990326    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584531    2.272685    9.988612    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.901361    3.021104   12.128030    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586379    0.756079   12.152199    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512220    3.022660   12.128275    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205439    0.762371   12.128036    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511977    1.511224   14.274203    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818517    3.776859   14.275847    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892479    1.510161   14.277146    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203152    3.778178   14.274201    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889734    0.001184   16.418629    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203185    2.266896   16.408187    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.280272    0.002003   16.418226    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584294    2.262268   16.418625    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897967    3.023686   18.554326    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582643    0.753923   18.582867    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509482    3.021076   18.555918    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.205980    0.758135   18.554331    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510879    1.509267   20.725878    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.821038    3.778285   20.730229    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.889148    1.508206   20.694277    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.200970    3.778140   20.725872    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510899    4.534391    9.958183    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.890437    4.536052    9.981829    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208889    5.285594   12.129450    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.815703    5.285611   12.129709    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131914    6.042562   14.265410    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511725    6.044474   14.278605    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509689    4.532467   16.409829    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892705    4.532410   16.405431    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201387    5.281259   18.554576    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816246    5.281376   18.556006    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.122850    6.047640   20.695443    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509775    6.048281   20.702267    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.511976   -0.004587    9.981826    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.820781    2.265609    9.958182    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123735    3.020039   12.129703    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.820311    0.762477   12.129449    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128932    1.511337   14.278603    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437374    3.781442   14.265406    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509938   -0.000769   16.405434    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818478    2.265577   16.409828    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120336    3.022625   18.556003    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.812807    0.758145   18.554578    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.131266    1.507709   20.702273    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.437281    3.770978   20.695444    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.132623    4.535535    9.989813    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439045    5.289818   12.101347    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741422    6.041748   14.265803    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129210    4.533587   16.406902    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435312    5.287657   18.531977    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.748231    6.045633   20.693727    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.514987    3.024177   22.847033    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.506924    3.019535    7.836759    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.439768    5.290158   22.823590    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.582113    0.753552    7.860354    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:14:22 -4256.308172  -1.37
iter:   2 22:15:08 -4241.312724  -1.19  -1.46
iter:   3 22:16:18 -4236.640368  -2.36  -1.93
iter:   4 22:17:38 -4236.610412  -3.62  -2.50
iter:   5 22:18:24 -4236.598547c -3.85  -2.54
iter:   6 22:19:10 -4236.473109c -2.88  -2.56
iter:   7 22:19:54 -4236.454380c -4.04  -2.95
iter:   8 22:20:38 -4236.446779c -4.18  -3.10
iter:   9 22:21:22 -4236.448417c -4.70  -3.21
iter:  10 22:22:13 -4236.446773c -4.43  -3.34
iter:  11 22:23:13 -4236.446285c -5.74  -3.48
iter:  12 22:23:56 -4236.445494c -4.95  -3.51
iter:  13 22:24:40 -4236.445803c -5.35  -3.63
iter:  14 22:25:24 -4236.445842c -5.51  -3.67
iter:  15 22:26:06 -4236.445584c -6.02  -3.84
iter:  16 22:27:09 -4236.445140c -5.35  -3.95
iter:  17 22:28:03 -4236.445169c -6.06  -4.17c
iter:  18 22:28:48 -4236.445111c -7.00  -4.33c
iter:  19 22:29:32 -4236.445096c -7.27  -4.46c
iter:  20 22:30:24 -4236.445110c -7.64c -4.50c

Converged after 20 iterations.

Dipole moment: (-11.789870, -3.492138, -0.000960) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +393.238388
Potential:     -439.867708
External:        +0.000000
XC:            -4188.773685
Entropy (-ST):   -0.538461
Local:           -0.772873
--------------------------
Free energy:   -4236.714341
Extrapolated:  -4236.445110

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.16272    1.23096
  0   310     -0.09552    0.89955
  0   311     -0.02510    0.57574
  0   312      0.14392    0.13880

  1   309     -0.70492    1.99449
  1   310     -0.59242    1.98314
  1   311     -0.28102    1.67871
  1   312     -0.19030    1.35672


Fermi level: -0.11568

No gap

Forces in eV/Ang:
  0 Cu    0.00695   -0.00458   -0.21047
  1 Cu    0.06178    0.03579   -0.14235
  2 Cu   -0.00547   -0.00309   -0.21168
  3 Cu   -0.00056    0.00843   -0.21044
  4 Cu    0.00378   -0.06710   -0.16581
  5 Cu    0.00110    0.00069   -0.07700
  6 Cu    0.00048    0.00034   -0.03778
  7 Cu   -0.05626    0.03689   -0.16582
  8 Cu    0.00512   -0.00209   -0.04974
  9 Cu    0.00615    0.00360   -0.04849
 10 Cu   -0.01066   -0.00611   -0.00563
 11 Cu    0.00070    0.00555   -0.04973
 12 Cu    0.01730   -0.01721    0.08229
 13 Cu   -0.00601   -0.00342    0.05100
 14 Cu   -0.02659   -0.01530    0.08113
 15 Cu   -0.00630    0.02367    0.08229
 16 Cu    0.00163    0.06462    0.16530
 17 Cu    0.00001    0.00005   -0.10989
 18 Cu   -0.00061   -0.00031    0.04026
 19 Cu    0.05675   -0.03083    0.16529
 20 Cu   -0.00192    0.06373    0.13504
 21 Cu   -0.06160   -0.03551    0.14245
 22 Cu   -0.07504   -0.04327   -0.12993
 23 Cu    0.05407   -0.03338    0.13504
 24 Cu    0.00168   -0.06423   -0.13493
 25 Cu   -0.07575    0.04196    0.14755
 26 Cu    0.06003    0.03157   -0.16539
 27 Cu   -0.05707    0.03120   -0.16441
 28 Cu   -0.01768    0.01712   -0.08021
 29 Cu    0.00408    0.01696   -0.00729
 30 Cu   -0.00542    0.00161    0.05209
 31 Cu   -0.01719    0.00493    0.01011
 32 Cu   -0.05703   -0.03602    0.16624
 33 Cu    0.05596   -0.03675    0.16666
 34 Cu   -0.00720    0.00479    0.21092
 35 Cu    0.00148    0.08604   -0.14462
 36 Cu   -0.00158   -0.08651    0.14756
 37 Cu   -0.05482    0.03372   -0.13493
 38 Cu   -0.00157   -0.06497   -0.16441
 39 Cu    0.05732    0.03628   -0.16539
 40 Cu    0.01668   -0.00487   -0.00728
 41 Cu    0.00594   -0.02379   -0.08021
 42 Cu   -0.00436   -0.01728    0.01010
 43 Cu   -0.00136   -0.00544    0.05209
 44 Cu   -0.00387    0.06690    0.16667
 45 Cu   -0.05974   -0.03132    0.16624
 46 Cu    0.07523   -0.04168   -0.14464
 47 Cu    0.00049   -0.00845    0.21095
 48 Cu    0.07548    0.04363    0.13283
 49 Cu   -0.00009   -0.00000    0.11161
 50 Cu    0.02639    0.01529   -0.07905
 51 Cu    0.01063    0.00619    0.00840
 52 Cu   -0.00120   -0.00064    0.07981
 53 Cu    0.00526    0.00310    0.21220
 54 Cl   -0.00064   -0.00034   -0.93045
 55 Cl    0.00063    0.00037    0.92712
 56 Cl   -0.00050   -0.00027   -0.94626
 57 Cl    0.00051    0.00030    0.94356

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.870194    0.011730    9.929232    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.245925    2.291542    9.904858    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.302859    0.015015    9.930209    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.583684    2.240049    9.929231    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.905266    3.010224   12.103159    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586808    0.756336   12.140886    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512197    3.022657   12.117791    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197965    0.771204   12.103164    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513705    1.514563   14.272354    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815643    3.775206   14.273690    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.886431    1.506675   14.279694    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206901    3.778016   14.272353    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891302   -0.001463   16.428719    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206045    2.268554   16.410471    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277493    0.000405   16.428068    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582780    2.264960   16.428715    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901798    3.035056   18.578653    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583032    0.754154   18.577678    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509490    3.021090   18.566429    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217737    0.755774   18.578659    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.511111    1.558824   20.773673    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.775932    3.752248   20.779289    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.874118    1.499534   20.671445    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.243988    3.753577   20.773663    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510665    4.484838    9.910467    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.875825    4.543585   10.007375    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.221458    5.286726   12.104760    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.803885    5.288013   12.105409    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130334    6.045193   14.255414    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512778    6.051259   14.281190    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507928    4.529113   16.411790    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.886329    4.534844   16.402908    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.194181    5.270930   18.579298    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.823660    5.272563   18.580920    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.151568    6.032015   20.754912    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510567    6.064724   20.676872    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.511188   -0.020998   10.007371    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.777737    2.290196    9.910463    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.119903    3.008611   12.105402    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.827572    0.772806   12.104758    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135330    1.508867   14.281189    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438857    3.778769   14.255409    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508853   -0.007498   16.402910    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814688    2.265738   16.411789    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116406    3.033459   18.580917    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800255    0.757077   18.579301    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.145897    1.500181   20.676875    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.438105    3.803671   20.754922    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.147605    4.544192   10.012791    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438657    5.289601   12.106540    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744158    6.043333   14.256032    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135183    4.537043   16.404402    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434859    5.287404   18.543427    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.718916    6.028712   20.753950    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.515114    3.024257   22.647033    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.506782    3.019455    8.036497    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.439709    5.290130   22.624835    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.582159    0.753581    8.058815    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:31:31 -4275.667053  -1.04
iter:   2 22:32:24 -4245.870653  -0.90  -1.35
iter:   3 22:33:17 -4238.089683  -1.94  -1.81
iter:   4 22:34:00 -4237.637047  -2.69  -2.15
iter:   5 22:34:52 -4236.950766  -3.33  -2.24
iter:   6 22:35:56 -4236.768633  -2.39  -2.44
iter:   7 22:36:57 -4236.682762c -3.66  -2.60
iter:   8 22:37:51 -4236.636118c -3.29  -2.74
iter:   9 22:38:35 -4236.633243c -3.95  -3.06
iter:  10 22:39:19 -4236.626572c -4.36  -3.19
iter:  11 22:40:03 -4236.626219c -4.64  -3.32
iter:  12 22:40:47 -4236.625790c -5.14  -3.38
iter:  13 22:41:31 -4236.625892c -5.02  -3.49
iter:  14 22:42:17 -4236.624028c -5.77  -3.54
iter:  15 22:43:01 -4236.624027c -5.62  -3.73
iter:  16 22:43:44 -4236.624083c -5.67  -3.91
iter:  17 22:44:30 -4236.624013c -6.67  -4.16c
iter:  18 22:45:19 -4236.623949c -6.31  -4.19c
iter:  19 22:46:04 -4236.623988c -6.68  -4.24c
iter:  20 22:46:53 -4236.623966c -6.72  -4.26c
iter:  21 22:47:37 -4236.623940c -7.30  -4.48c
iter:  22 22:48:20 -4236.623931c -7.71c -4.73c

Converged after 22 iterations.

Dipole moment: (-11.839123, -3.528094, 0.001150) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +410.486345
Potential:     -453.273663
External:        +0.000000
XC:            -4192.775113
Entropy (-ST):   -0.532678
Local:           -0.795160
--------------------------
Free energy:   -4236.890270
Extrapolated:  -4236.623931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.24003    1.23956
  0   310      0.29725    0.95824
  0   311      0.38891    0.53779
  0   312      0.54921    0.13786

  1   309     -0.27793    1.99312
  1   310     -0.17027    1.97993
  1   311      0.13835    1.63676
  1   312      0.23216    1.27630


Fermi level: 0.28889

No gap

Forces in eV/Ang:
  0 Cu    0.50899   -0.28667    0.29433
  1 Cu   -0.55173   -0.31842    0.38907
  2 Cu   -0.51438   -0.29687    0.30556
  3 Cu    0.00613    0.58406    0.29426
  4 Cu   -0.02673   -0.05553   -0.14154
  5 Cu   -0.00155   -0.00086   -0.05900
  6 Cu    0.00134    0.00082    0.01624
  7 Cu   -0.06146    0.00464   -0.14156
  8 Cu   -0.00475   -0.03425   -0.08549
  9 Cu    0.03953    0.02286   -0.07987
 10 Cu    0.03631    0.02100   -0.03300
 11 Cu   -0.03209    0.01308   -0.08548
 12 Cu    0.02500   -0.01367    0.07089
 13 Cu   -0.04007   -0.02309    0.07871
 14 Cu   -0.03403   -0.01960    0.06921
 15 Cu    0.00062    0.02858    0.07089
 16 Cu   -0.03187    0.04435    0.14569
 17 Cu   -0.00356   -0.00202   -0.20777
 18 Cu   -0.00147   -0.00082   -0.01694
 19 Cu    0.02246   -0.04970    0.14566
 20 Cu   -0.00835   -0.61915   -0.38167
 21 Cu    0.55191    0.31860   -0.39076
 22 Cu   -0.02661   -0.01533   -0.06804
 23 Cu   -0.54048    0.30236   -0.38161
 24 Cu    0.00825    0.61878    0.38010
 25 Cu   -0.03066    0.02186    0.07458
 26 Cu    0.02203    0.06224   -0.14273
 27 Cu   -0.02189    0.04918   -0.14539
 28 Cu   -0.02492    0.01364   -0.07164
 29 Cu   -0.00059   -0.02964   -0.03730
 30 Cu    0.00464    0.03481    0.08438
 31 Cu    0.02563   -0.01410    0.03678
 32 Cu   -0.06577    0.01199    0.14304
 33 Cu    0.06213   -0.00500    0.14178
 34 Cu   -0.51011    0.28735   -0.29527
 35 Cu   -0.00377    0.03846   -0.07517
 36 Cu    0.00356   -0.03752    0.07460
 37 Cu    0.54018   -0.30222    0.38018
 38 Cu    0.03158   -0.04353   -0.14536
 39 Cu    0.06487   -0.01197   -0.14272
 40 Cu   -0.02602    0.01438   -0.03731
 41 Cu   -0.00071   -0.02832   -0.07164
 42 Cu    0.00056    0.02931    0.03677
 43 Cu    0.03243   -0.01331    0.08438
 44 Cu    0.02676    0.05635    0.14180
 45 Cu   -0.02249   -0.06292    0.14304
 46 Cu    0.03144   -0.02248   -0.07518
 47 Cu   -0.00623   -0.58537   -0.29535
 48 Cu    0.02589    0.01500    0.06756
 49 Cu    0.00322    0.00191    0.20674
 50 Cu    0.03362    0.01948   -0.06979
 51 Cu   -0.03605   -0.02076    0.03253
 52 Cu    0.00140    0.00084    0.05714
 53 Cu    0.51554    0.29767   -0.30686
 54 Cl   -0.01082   -0.00622    0.53126
 55 Cl    0.01083    0.00634   -0.52579
 56 Cl   -0.00459   -0.00262    0.42178
 57 Cl    0.00431    0.00256   -0.41736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.883398    0.004553    9.956557    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.225180    2.279563    9.927396    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.289406    0.007245    9.957870    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584074    2.255065    9.956553    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.903469    3.015230   12.114603    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586610    0.756218   12.146091    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512208    3.022658   12.122615    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201404    0.767140   12.114608    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512910    1.513027   14.273205    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.816966    3.775967   14.274682    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889214    1.508279   14.278522    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205176    3.778091   14.273204    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890580   -0.000245   16.424076    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204729    2.267791   16.409420    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.278772    0.001140   16.423540    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583476    2.263721   16.424072    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.900035    3.029825   18.567460    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582853    0.754047   18.580066    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509486    3.021084   18.561593    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212328    0.756861   18.567465    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.511004    1.536022   20.751682    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.796686    3.764228   20.756716    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.881034    1.503524   20.681950    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.224195    3.764879   20.751674    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510773    4.507638    9.932422    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.882548    4.540119    9.995621    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.215675    5.286205   12.116120    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809323    5.286908   12.116590    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131061    6.043983   14.260013    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512293    6.048137   14.280001    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508738    4.530656   16.410888    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889263    4.533724   16.404069    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197497    5.275682   18.567923    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.820249    5.276618   18.569457    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.138354    6.039204   20.727550    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510202    6.057158   20.688557    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.511551   -0.013447    9.995617    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.797542    2.278884    9.932420    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121666    3.013869   12.116583    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.824231    0.768053   12.116119    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132386    1.510004   14.279999    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438175    3.779999   14.260009    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509352   -0.004402   16.404071    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816432    2.265664   16.410887    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.118215    3.028474   18.569454    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806030    0.757568   18.567925    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.139165    1.503645   20.688561    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.437726    3.788629   20.727555    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.140711    4.540209   10.002218    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438835    5.289700   12.104150    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742899    6.042604   14.260528    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.132435    4.535453   16.405552    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435067    5.287521   18.538159    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.732405    6.036498   20.726240    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.515055    3.024220   22.739056    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.506847    3.019492    7.944594    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.439736    5.290143   22.716285    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.582137    0.753568    7.967500    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:49:28 -4245.424517  -1.50
iter:   2 22:50:11 -4237.582162  -1.72  -1.75
iter:   3 22:50:53 -4237.075617  -3.18  -2.33
iter:   4 22:51:36 -4236.987520  -2.56  -2.49
iter:   5 22:52:19 -4236.902277c -3.38  -2.57
iter:   6 22:53:14 -4236.802223c -3.60  -2.66
iter:   7 22:54:08 -4236.788694c -3.39  -2.81
iter:   8 22:55:01 -4236.779125c -4.51  -3.23
iter:   9 22:56:02 -4236.766589c -4.27  -3.28
iter:  10 22:56:58 -4236.766397c -4.90  -3.36
iter:  11 22:57:41 -4236.767580c -5.07  -3.44
iter:  12 22:58:26 -4236.765586c -5.62  -3.50
iter:  13 22:59:10 -4236.765315c -5.96  -3.72
iter:  14 22:59:54 -4236.765274c -6.22  -3.83
iter:  15 23:00:45 -4236.765076c -5.86  -3.92
iter:  16 23:01:40 -4236.765047c -6.68  -4.31c
iter:  17 23:02:33 -4236.765074c -6.90  -4.39c
iter:  18 23:03:18 -4236.765108c -7.18  -4.43c
iter:  19 23:04:02 -4236.765089c -7.16  -4.38c
iter:  20 23:04:46 -4236.765093c -8.18c -4.72c

Converged after 20 iterations.

Dipole moment: (-11.827867, -3.512748, 0.000663) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +400.297638
Potential:     -445.361271
External:        +0.000000
XC:            -4190.639605
Entropy (-ST):   -0.535151
Local:           -0.794280
--------------------------
Free energy:   -4237.032668
Extrapolated:  -4236.765093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.05911    1.22876
  0   310      0.12069    0.92509
  0   311      0.20142    0.55480
  0   312      0.36512    0.13900

  1   309     -0.47335    1.99390
  1   310     -0.36395    1.98191
  1   311     -0.05393    1.66295
  1   312      0.04062    1.31431


Fermi level: 0.10568

No gap

Forces in eV/Ang:
  0 Cu    0.23498   -0.13210    0.02932
  1 Cu   -0.21802   -0.12575    0.09994
  2 Cu   -0.23623   -0.13629    0.03345
  3 Cu    0.00299    0.26961    0.02930
  4 Cu   -0.01207   -0.06084   -0.15478
  5 Cu   -0.00041   -0.00019   -0.07515
  6 Cu    0.00109    0.00068   -0.01607
  7 Cu   -0.05875    0.02002   -0.15479
  8 Cu   -0.00023   -0.02104   -0.06908
  9 Cu    0.02564    0.01485   -0.06547
 10 Cu    0.01527    0.00886   -0.01946
 11 Cu   -0.01838    0.01039   -0.06907
 12 Cu    0.02008   -0.01444    0.07586
 13 Cu   -0.02606   -0.01500    0.06535
 14 Cu   -0.02921   -0.01682    0.07456
 15 Cu   -0.00251    0.02470    0.07586
 16 Cu   -0.01581    0.05391    0.15627
 17 Cu   -0.00209   -0.00117   -0.16662
 18 Cu   -0.00122   -0.00067    0.01542
 19 Cu    0.03876   -0.04057    0.15626
 20 Cu   -0.00506   -0.24810   -0.10282
 21 Cu    0.21793    0.12584   -0.10071
 22 Cu   -0.04417   -0.02545   -0.10479
 23 Cu   -0.21750    0.11974   -0.10279
 24 Cu    0.00483    0.24804    0.10211
 25 Cu   -0.04634    0.02833    0.11523
 26 Cu    0.03992    0.04778   -0.15514
 27 Cu   -0.03866    0.04030   -0.15601
 28 Cu   -0.02021    0.01446   -0.07573
 29 Cu    0.00162   -0.00872   -0.02271
 30 Cu    0.00013    0.02141    0.06902
 31 Cu    0.00653   -0.00566    0.02299
 32 Cu   -0.06174   -0.01059    0.15539
 33 Cu    0.05893   -0.02002    0.15497
 34 Cu   -0.23543    0.13225   -0.02987
 35 Cu   -0.00154    0.05480   -0.11561
 36 Cu    0.00132   -0.05427    0.11524
 37 Cu    0.21728   -0.11975    0.10214
 38 Cu    0.01551   -0.05359   -0.15599
 39 Cu    0.06130    0.01075   -0.15514
 40 Cu   -0.00680    0.00584   -0.02271
 41 Cu    0.00236   -0.02465   -0.07573
 42 Cu   -0.00168    0.00855    0.02298
 43 Cu    0.01857   -0.01053    0.06902
 44 Cu    0.01213    0.06109    0.15498
 45 Cu   -0.04005   -0.04813    0.15539
 46 Cu    0.04671   -0.02870   -0.11563
 47 Cu   -0.00325   -0.26986   -0.02988
 48 Cu    0.04374    0.02531    0.10449
 49 Cu    0.00185    0.00111    0.16616
 50 Cu    0.02899    0.01680   -0.07435
 51 Cu   -0.01522   -0.00874    0.01974
 52 Cu    0.00032    0.00022    0.07415
 53 Cu    0.23634    0.13652   -0.03407
 54 Cl   -0.00390   -0.00223   -0.28129
 55 Cl    0.00382    0.00222    0.28415
 56 Cl   -0.00161   -0.00092   -0.33067
 57 Cl    0.00160    0.00094    0.33241

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.904068   -0.007167    9.948766    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.209432    2.270486    9.929353    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268698   -0.004699    9.950401    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584248    2.278836    9.948761    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.902859    3.006476   12.092854    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586645    0.756244   12.135673    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512324    3.022732   12.118888    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193514    0.770996   12.092857    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513205    1.511320   14.265217    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819269    3.777303   14.267036    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889779    1.508611   14.276842    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203839    3.779210   14.265217    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893093   -0.002335   16.434346    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202377    2.266440   16.417076    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275022   -0.001018   16.433620    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582917    2.266955   16.434342    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898998    3.037903   18.589273    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582694    0.753962   18.560663    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509353    3.021012   18.565252    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218802    0.751932   18.589277    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510488    1.517777   20.749185    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.812421    3.773315   20.754688    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.873353    1.499096   20.666111    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.208120    3.773565   20.749179    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511263    4.525878    9.934855    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.874705    4.544654   10.013118    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.222428    5.291702   12.094365    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.802848    5.291814   12.094811    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128531    6.046072   14.249775    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512668    6.048432   14.277967    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508425    4.532403   16.418890    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888800    4.533550   16.406144    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.189326    5.272592   18.589712    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.828148    5.272764   18.591235    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.117638    6.050936   20.735294    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510180    6.066278   20.671045    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.511551   -0.022502   10.013117    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.813588    2.270201    9.934855    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122670    3.005815   12.094806    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.832363    0.771163   12.094363    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132823    1.510191   14.277967    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438712    3.776774   14.249770    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508965   -0.004707   16.406145    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817782    2.264529   16.418889    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.118826    3.037248   18.591233    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.799266    0.752044   18.589714    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.147052    1.499071   20.671046    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.437519    3.764841   20.735301    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.148336    4.544618   10.018051    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438967    5.289784   12.123503    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746615    6.044757   14.250485    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131860    4.535128   16.407272    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435018    5.287498   18.548491    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.753111    6.048461   20.733661    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.514647    3.023989   22.670765    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.507244    3.019723    8.013152    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.439546    5.290036   22.642761    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.582323    0.753677    8.041162    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:05:53 -4244.169914  -1.63
iter:   2 23:06:36 -4237.188263  -1.88  -1.80
iter:   3 23:07:20 -4236.980758  -3.72  -2.68
iter:   4 23:08:03 -4236.946063c -3.62  -2.75
iter:   5 23:08:50 -4236.948481c -3.80  -2.86
iter:   6 23:09:33 -4236.928650c -4.26  -2.96
iter:   7 23:10:16 -4236.919177c -4.10  -3.08
iter:   8 23:10:59 -4236.922808c -4.46  -3.36
iter:   9 23:11:43 -4236.917988c -4.78  -3.54
iter:  10 23:12:27 -4236.917314c -5.41  -3.61
iter:  11 23:13:18 -4236.917357c -5.86  -3.67
iter:  12 23:14:16 -4236.916690c -5.48  -3.70
iter:  13 23:15:01 -4236.916524c -6.35  -4.10c
iter:  14 23:15:58 -4236.916494c -6.12  -4.19c
iter:  15 23:16:54 -4236.916483c -6.90  -4.33c
iter:  16 23:17:38 -4236.916482c -7.87c -4.45c

Converged after 16 iterations.

Dipole moment: (-9.999013, -2.022794, -0.000075) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +406.128204
Potential:     -450.067001
External:        +0.000000
XC:            -4191.981696
Entropy (-ST):   -0.530809
Local:           -0.730584
--------------------------
Free energy:   -4237.181886
Extrapolated:  -4236.916482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.13404    1.29313
  0   310      0.20276    0.95838
  0   311      0.29514    0.53513
  0   312      0.45324    0.13981

  1   309     -0.37466    1.99327
  1   310     -0.25947    1.97886
  1   311      0.04490    1.63375
  1   312      0.13581    1.28500


Fermi level: 0.19443

No gap

Forces in eV/Ang:
  0 Cu    0.15225   -0.08609    0.08589
  1 Cu   -0.13299   -0.07670    0.14559
  2 Cu   -0.15171   -0.08753    0.09062
  3 Cu    0.00152    0.17499    0.08587
  4 Cu   -0.00909   -0.00832   -0.03236
  5 Cu    0.00069    0.00044   -0.05361
  6 Cu    0.00099    0.00062   -0.01258
  7 Cu   -0.01174   -0.00368   -0.03237
  8 Cu    0.00148   -0.01620   -0.04782
  9 Cu    0.01696    0.00984   -0.04667
 10 Cu    0.01227    0.00713   -0.01666
 11 Cu   -0.01334    0.00946   -0.04781
 12 Cu    0.02643   -0.01815    0.02846
 13 Cu   -0.01710   -0.00983    0.04661
 14 Cu   -0.03132   -0.01804    0.02648
 15 Cu   -0.00254    0.03205    0.02846
 16 Cu   -0.01287    0.00475    0.03363
 17 Cu   -0.00082   -0.00044   -0.13083
 18 Cu   -0.00113   -0.00062    0.01269
 19 Cu   -0.00234   -0.01347    0.03361
 20 Cu   -0.00270   -0.14994   -0.14353
 21 Cu    0.13243    0.07652   -0.14553
 22 Cu   -0.02220   -0.01278   -0.04607
 23 Cu   -0.13127    0.07274   -0.14350
 24 Cu    0.00246    0.15031    0.14360
 25 Cu   -0.02117    0.01326    0.05176
 26 Cu   -0.00057    0.01585   -0.03164
 27 Cu    0.00231    0.01356   -0.03362
 28 Cu   -0.02668    0.01820   -0.02848
 29 Cu    0.00221   -0.01128   -0.01730
 30 Cu   -0.00163    0.01618    0.04774
 31 Cu    0.00850   -0.00759    0.01741
 32 Cu   -0.01342    0.00843    0.03165
 33 Cu    0.01163    0.00366    0.03232
 34 Cu   -0.15230    0.08607   -0.08575
 35 Cu   -0.00098    0.02472   -0.05142
 36 Cu    0.00087   -0.02497    0.05176
 37 Cu    0.13134   -0.07291    0.14362
 38 Cu    0.01286   -0.00476   -0.03360
 39 Cu    0.01340   -0.00836   -0.03163
 40 Cu   -0.00870    0.00762   -0.01730
 41 Cu    0.00237   -0.03212   -0.02848
 42 Cu   -0.00237    0.01122    0.01741
 43 Cu    0.01316   -0.00943    0.04774
 44 Cu    0.00899    0.00828    0.03234
 45 Cu    0.00059   -0.01581    0.03166
 46 Cu    0.02093   -0.01318   -0.05143
 47 Cu   -0.00168   -0.17487   -0.08578
 48 Cu    0.02246    0.01301    0.04639
 49 Cu    0.00068    0.00044    0.13101
 50 Cu    0.03123    0.01809   -0.02647
 51 Cu   -0.01237   -0.00709    0.01678
 52 Cu   -0.00080   -0.00042    0.05386
 53 Cu    0.15144    0.08753   -0.09060
 54 Cl   -0.00612   -0.00348    0.01006
 55 Cl    0.00603    0.00350   -0.01043
 56 Cl   -0.00242   -0.00135    0.01355
 57 Cl    0.00232    0.00137   -0.01376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.927916   -0.020670    9.958042    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.189405    2.258937    9.948705    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.244930   -0.018411    9.960366    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584469    2.306254    9.958033    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.901587    3.003628   12.084214    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586755    0.756314   12.126302    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512480    3.022830   12.116311    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.190412    0.771324   12.084215    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513495    1.508871   14.257250    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821932    3.778848   14.259278    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891438    1.509577   14.274318    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201854    3.780698   14.257251    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897188   -0.005241   16.440206    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199686    2.264894   16.424829    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270022   -0.003898   16.439169    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582442    2.271967   16.440201    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897131    3.040157   18.598087    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582563    0.753892   18.539276    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509174    3.020915   18.567833    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.219816    0.749198   18.598089    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510034    1.495088   20.730001    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.832367    3.784840   20.735334    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.868691    1.496411   20.656625    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188232    3.784534   20.730000    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511680    4.548617    9.954039    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870165    4.547400   10.023724    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.223749    5.294836   12.085827    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801829    5.294558   12.086004    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124400    6.048983   14.243921    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513057    6.047071   14.275297    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508112    4.534855   16.426851    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889759    4.532527   16.408839    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.185951    5.273017   18.598259    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.831235    5.272434   18.599876    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.093776    6.064438   20.726033    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510058    6.071560   20.660486    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.511654   -0.027806   10.023723    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.833481    2.259211    9.954042    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.124530    3.003564   12.086001    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.835731    0.770751   12.085826    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131831    1.511220   14.275297    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439160    3.771754   14.243916    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508551   -0.003354   16.408839    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819743    2.263043   16.426851    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120085    3.040093   18.599877    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.797945    0.748913   18.598261    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.151567    1.496329   20.660485    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.437269    3.737438   20.726035    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.153024    4.547331   10.027584    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439075    5.289853   12.144906    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751597    6.047643   14.244944    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130185    4.534168   16.409820    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434890    5.287431   18.557884    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.776839    6.062175   20.723693    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.513739    3.023472   22.656479    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.508137    3.020242    8.027427    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.439180    5.289832   22.628098    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.582674    0.753885    8.055814    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:18:47 -4237.577692  -2.17
iter:   2 23:19:31 -4237.079116  -3.06  -2.36
iter:   3 23:20:16 -4237.013301  -3.72  -2.62
iter:   4 23:21:00 -4237.028692c -3.33  -2.73
iter:   5 23:21:45 -4236.973599c -4.00  -2.82
iter:   6 23:22:39 -4236.962381c -3.92  -3.12
iter:   7 23:23:34 -4236.963765c -4.67  -3.41
iter:   8 23:24:17 -4236.960679c -5.25  -3.51
iter:   9 23:25:09 -4236.959310c -4.67  -3.65
iter:  10 23:26:45 -4236.959081c -5.86  -3.80
iter:  11 23:27:28 -4236.959014c -5.90  -3.85
iter:  12 23:28:12 -4236.958820c -6.63  -3.94
iter:  13 23:28:56 -4236.958834c -6.19  -4.15c
iter:  14 23:29:40 -4236.958799c -5.87  -4.34c
iter:  15 23:30:23 -4236.958766c -7.67c -4.52c

Converged after 15 iterations.

Dipole moment: (-8.168732, -0.563119, -0.000301) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +407.689288
Potential:     -451.320498
External:        +0.000000
XC:            -4192.305092
Entropy (-ST):   -0.529160
Local:           -0.757884
--------------------------
Free energy:   -4237.223346
Extrapolated:  -4236.958766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.09784    1.33802
  0   310      0.17221    0.98001
  0   311      0.26854    0.53659
  0   312      0.42667    0.14027

  1   309     -0.39820    1.99309
  1   310     -0.27824    1.97724
  1   311      0.02391    1.61784
  1   312      0.11025    1.28194


Fermi level: 0.16821

No gap

Forces in eV/Ang:
  0 Cu   -0.02006    0.01172   -0.01343
  1 Cu    0.04083    0.02361    0.02352
  2 Cu    0.02271    0.01310   -0.01168
  3 Cu    0.00013   -0.02316   -0.01343
  4 Cu   -0.00042    0.01744    0.05808
  5 Cu    0.00146    0.00087   -0.01953
  6 Cu    0.00123    0.00076    0.00338
  7 Cu    0.01488   -0.00904    0.05807
  8 Cu    0.00198    0.00220   -0.00388
  9 Cu   -0.00073   -0.00037   -0.00458
 10 Cu   -0.00033   -0.00014   -0.00098
 11 Cu    0.00285    0.00070   -0.00388
 12 Cu    0.01243   -0.00945   -0.02449
 13 Cu    0.00072    0.00046    0.00574
 14 Cu   -0.01466   -0.00842   -0.02590
 15 Cu   -0.00200    0.01556   -0.02449
 16 Cu   -0.00299   -0.01723   -0.05782
 17 Cu   -0.00032   -0.00016   -0.04871
 18 Cu   -0.00133   -0.00074   -0.00304
 19 Cu   -0.01644    0.00607   -0.05783
 20 Cu   -0.00010    0.04407   -0.02324
 21 Cu   -0.04072   -0.02345   -0.02374
 22 Cu   -0.01020   -0.00586   -0.00934
 23 Cu    0.03811   -0.02206   -0.02323
 24 Cu   -0.00001   -0.04432    0.02304
 25 Cu   -0.00635    0.00424    0.01214
 26 Cu   -0.01380   -0.00762    0.05969
 27 Cu    0.01623   -0.00593    0.05770
 28 Cu   -0.01266    0.00943    0.02549
 29 Cu    0.00209    0.00073   -0.00081
 30 Cu   -0.00218   -0.00243    0.00497
 31 Cu   -0.00190   -0.00151    0.00200
 32 Cu    0.01366    0.00821   -0.05980
 33 Cu   -0.01508    0.00914   -0.05819
 34 Cu    0.01987   -0.01155    0.01337
 35 Cu   -0.00050    0.00754   -0.01150
 36 Cu    0.00048   -0.00760    0.01213
 37 Cu   -0.03848    0.02224    0.02304
 38 Cu    0.00295    0.01707    0.05771
 39 Cu   -0.01354   -0.00808    0.05969
 40 Cu    0.00164    0.00152   -0.00079
 41 Cu    0.00179   -0.01561    0.02549
 42 Cu   -0.00230   -0.00081    0.00200
 43 Cu   -0.00323   -0.00060    0.00498
 44 Cu    0.00035   -0.01759   -0.05819
 45 Cu    0.01392    0.00777   -0.05981
 46 Cu    0.00626   -0.00417   -0.01150
 47 Cu   -0.00011    0.02295    0.01338
 48 Cu    0.01026    0.00595    0.00991
 49 Cu    0.00028    0.00019    0.04932
 50 Cu    0.01454    0.00845    0.02690
 51 Cu    0.00019    0.00016    0.00214
 52 Cu   -0.00154   -0.00085    0.02004
 53 Cu   -0.02255   -0.01297    0.01160
 54 Cl   -0.00422   -0.00239   -0.10867
 55 Cl    0.00411    0.00240    0.10718
 56 Cl   -0.00185   -0.00103   -0.06698
 57 Cl    0.00178    0.00106    0.06518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.928683   -0.021079    9.957134    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.191268    2.260018    9.952646    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.244427   -0.018702    9.959698    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584498    2.307131    9.957125    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.901439    3.004729   12.088164    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586911    0.756407   12.123150    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512614    3.022913   12.116164    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.191291    0.770650   12.088164    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513738    1.508812   14.255859    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822163    3.778988   14.257844    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891537    1.509639   14.273943    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201919    3.780947   14.255860    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898876   -0.006518   16.438809    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199451    2.264763   16.426372    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267994   -0.005064   16.437599    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582176    2.274076   16.438805    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896668    3.039005   18.594175    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582521    0.753871   18.531976    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509028    3.020834   18.568013    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218584    0.749378   18.594176    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.509970    1.496974   20.726089    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.830504    3.783771   20.731373    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.866948    1.495407   20.654239    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.189831    3.783543   20.726091    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511729    4.546714    9.957933    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868800    4.548245   10.026549    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.222813    5.294546   12.089942    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.803040    5.294392   12.089906    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122685    6.050259   14.245412    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513314    6.047060   14.274919    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507847    4.534893   16.428345    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889616    4.532291   16.409331    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.186685    5.273690   18.594135    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.830335    5.273118   18.595916    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.092989    6.064862   20.726938    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510006    6.073155   20.657727    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.511701   -0.029409   10.026548    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.831847    2.260216    9.957936    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.124988    3.004700   12.089905    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.835007    0.770091   12.089941    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131946    1.511456   14.274921    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439402    3.769639   14.245407    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508271   -0.003351   16.409331    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819638    2.262803   16.428347    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120225    3.038976   18.595917    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.798893    0.749217   18.594136    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.152920    1.495490   20.657727    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.437238    3.736543   20.726940    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.154775    4.548345   10.030031    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439111    5.289877   12.152265    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753611    6.048812   14.246608    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130070    4.534108   16.410306    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434725    5.287340   18.561088    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.777352    6.062478   20.724355    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.513235    3.023186   22.641771    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.508630    3.020529    8.041992    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.438962    5.289710   22.617223    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.582885    0.754010    8.066516    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:31:31 -4237.005865  -3.49
iter:   2 23:32:13 -4236.974492  -4.18  -2.91
iter:   3 23:32:56 -4236.972439c -4.99  -3.29
iter:   4 23:33:39 -4236.969742c -5.23  -3.33
iter:   5 23:34:22 -4236.966719c -4.72  -3.41
iter:   6 23:35:06 -4236.966348c -5.52  -3.78
iter:   7 23:35:53 -4236.966409c -5.86  -4.04c
iter:   8 23:36:38 -4236.966379c -6.93  -4.19c
iter:   9 23:37:25 -4236.966302c -5.94  -4.27c
iter:  10 23:38:14 -4236.966277c -7.05  -4.50c
iter:  11 23:38:57 -4236.966255c -7.18  -4.61c
iter:  12 23:39:41 -4236.966238c -7.28  -4.61c
iter:  13 23:40:25 -4236.966238c -7.88c -4.81c

Converged after 13 iterations.

Dipole moment: (-7.928220, -0.370240, 0.000323) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +408.982932
Potential:     -452.357874
External:        +0.000000
XC:            -4192.595556
Entropy (-ST):   -0.529556
Local:           -0.730963
--------------------------
Free energy:   -4237.231016
Extrapolated:  -4236.966238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.11486    1.33698
  0   310      0.18733    0.98831
  0   311      0.28430    0.54063
  0   312      0.44389    0.13970

  1   309     -0.37997    1.99299
  1   310     -0.25803    1.97646
  1   311      0.04286    1.61110
  1   312      0.12693    1.28243


Fermi level: 0.18499

No gap

Forces in eV/Ang:
  0 Cu   -0.00826    0.00564    0.01524
  1 Cu    0.01427    0.00827    0.04640
  2 Cu    0.01042    0.00603    0.01702
  3 Cu    0.00074   -0.00993    0.01523
  4 Cu   -0.00139    0.00691    0.03662
  5 Cu    0.00119    0.00072   -0.01196
  6 Cu    0.00108    0.00067    0.01228
  7 Cu    0.00527   -0.00461    0.03661
  8 Cu    0.00086    0.00625    0.01313
  9 Cu   -0.00367   -0.00207    0.01240
 10 Cu   -0.00300   -0.00169    0.00232
 11 Cu    0.00580   -0.00231    0.01313
 12 Cu   -0.00135   -0.00040   -0.03080
 13 Cu    0.00345    0.00204   -0.01269
 14 Cu   -0.00055   -0.00028   -0.03171
 15 Cu   -0.00105   -0.00091   -0.03079
 16 Cu   -0.00358   -0.00681   -0.03554
 17 Cu   -0.00076   -0.00042   -0.02617
 18 Cu   -0.00116   -0.00064   -0.01238
 19 Cu   -0.00772    0.00034   -0.03555
 20 Cu   -0.00035    0.01426   -0.04590
 21 Cu   -0.01438   -0.00826   -0.04662
 22 Cu    0.00160    0.00094   -0.01954
 23 Cu    0.01215   -0.00737   -0.04588
 24 Cu    0.00026   -0.01423    0.04571
 25 Cu    0.00497   -0.00156    0.02044
 26 Cu   -0.00555   -0.00101    0.03750
 27 Cu    0.00772   -0.00038    0.03593
 28 Cu    0.00125    0.00045    0.03069
 29 Cu    0.00113    0.00479    0.00229
 30 Cu   -0.00100   -0.00617   -0.01335
 31 Cu   -0.00469    0.00131   -0.00260
 32 Cu    0.00355    0.00415   -0.03706
 33 Cu   -0.00533    0.00452   -0.03619
 34 Cu    0.00812   -0.00561   -0.01545
 35 Cu   -0.00114   -0.00508   -0.02074
 36 Cu    0.00112    0.00510    0.02043
 37 Cu   -0.01224    0.00740    0.04572
 38 Cu    0.00350    0.00693    0.03593
 39 Cu   -0.00369   -0.00424    0.03749
 40 Cu    0.00467   -0.00134    0.00230
 41 Cu    0.00098    0.00091    0.03069
 42 Cu   -0.00125   -0.00465   -0.00261
 43 Cu   -0.00588    0.00228   -0.01334
 44 Cu    0.00121   -0.00683   -0.03619
 45 Cu    0.00534    0.00105   -0.03707
 46 Cu   -0.00501    0.00158   -0.02074
 47 Cu   -0.00083    0.00984   -0.01545
 48 Cu   -0.00168   -0.00095    0.01923
 49 Cu    0.00071    0.00043    0.02642
 50 Cu    0.00044    0.00030    0.03160
 51 Cu    0.00279    0.00166   -0.00261
 52 Cu   -0.00127   -0.00071    0.01187
 53 Cu   -0.01035   -0.00594   -0.01724
 54 Cl   -0.00428   -0.00243   -0.03242
 55 Cl    0.00418    0.00244    0.03363
 56 Cl   -0.00172   -0.00096    0.00371
 57 Cl    0.00163    0.00098   -0.00217

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.929350   -0.021436    9.956344    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.192890    2.260959    9.956076    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.243988   -0.018954    9.959117    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584524    2.307895    9.956335    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.901310    3.005688   12.091603    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587046    0.756488   12.120407    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512730    3.022985   12.116036    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192056    0.770063   12.091601    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513950    1.508760   14.254648    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822363    3.779109   14.256597    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891622    1.509694   14.273617    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201976    3.781164   14.254649    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.900346   -0.007630   16.437594    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199246    2.264650   16.427715    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266229   -0.006078   16.436233    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581944    2.275913   16.437589    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896266    3.038003   18.590770    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582485    0.753852   18.525621    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508900    3.020763   18.568169    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217512    0.749535   18.590770    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.509914    1.498616   20.722685    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828883    3.782840   20.727926    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.865431    1.494534   20.652162    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.191224    3.782681   20.722687    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511772    4.545057    9.961322    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867612    4.548981   10.029008    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.221998    5.294295   12.093524    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804094    5.294247   12.093302    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121193    6.051370   14.246711    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513538    6.047051   14.274591    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507617    4.534927   16.429646    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889492    4.532086   16.409759    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.187324    5.274276   18.590546    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.829552    5.273712   18.592469    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.092304    6.065232   20.727725    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509961    6.074544   20.655326    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.511742   -0.030804   10.029007    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.830426    2.261091    9.961325    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.125386    3.005689   12.093302    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.834378    0.769517   12.093523    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132046    1.511662   14.274593    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439614    3.767798   14.246705    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508027   -0.003349   16.409759    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819548    2.262594   16.429648    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120346    3.038004   18.592470    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.799717    0.749482   18.590546    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.154099    1.494760   20.655325    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.437210    3.735764   20.727728    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.156299    4.549228   10.032160    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439141    5.289898   12.158670    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.755364    6.049829   14.248057    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129971    4.534055   16.410729    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434581    5.287261   18.563876    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.777798    6.062741   20.724931    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.512796    3.022937   22.628969    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.509058    3.020779    8.054670    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.438772    5.289604   22.607758    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.583068    0.754118    8.075831    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:41:36 -4236.997243  -3.60
iter:   2 23:42:35 -4236.972536  -4.37  -2.97
iter:   3 23:43:32 -4236.971135c -5.57  -3.42
iter:   4 23:44:27 -4236.969060c -4.58  -3.46
iter:   5 23:45:10 -4236.969136c -5.89  -3.82
iter:   6 23:46:05 -4236.968769c -5.86  -3.83
iter:   7 23:46:55 -4236.968889c -5.87  -4.06c
iter:   8 23:47:40 -4236.968809c -6.91  -4.28c
iter:   9 23:48:24 -4236.968691c -6.19  -4.33c
iter:  10 23:49:07 -4236.968686c -7.65c -4.45c

Converged after 10 iterations.

Dipole moment: (-7.718514, -0.202380, -0.000189) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +409.343040
Potential:     -452.563888
External:        +0.000000
XC:            -4192.786729
Entropy (-ST):   -0.529827
Local:           -0.696196
--------------------------
Free energy:   -4237.233600
Extrapolated:  -4236.968686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.12703    1.33685
  0   310      0.19797    0.99585
  0   311      0.29552    0.54427
  0   312      0.45634    0.13930

  1   309     -0.36654    1.99290
  1   310     -0.24322    1.97583
  1   311      0.05704    1.60470
  1   312      0.13912    1.28222


Fermi level: 0.19714

No gap

Forces in eV/Ang:
  0 Cu    0.00498   -0.00148    0.03712
  1 Cu   -0.01427   -0.00822    0.06016
  2 Cu   -0.00345   -0.00194    0.03894
  3 Cu    0.00116    0.00507    0.03711
  4 Cu   -0.00364   -0.00468    0.01382
  5 Cu    0.00084    0.00052   -0.00233
  6 Cu    0.00105    0.00064    0.02441
  7 Cu   -0.00591   -0.00075    0.01381
  8 Cu   -0.00035    0.01053    0.03430
  9 Cu   -0.00698   -0.00399    0.03347
 10 Cu   -0.00561   -0.00320    0.00860
 11 Cu    0.00891   -0.00550    0.03430
 12 Cu   -0.01227    0.00696   -0.03747
 13 Cu    0.00685    0.00400   -0.03297
 14 Cu    0.01089    0.00632   -0.03772
 15 Cu   -0.00013   -0.01406   -0.03746
 16 Cu   -0.00530    0.00436   -0.01185
 17 Cu   -0.00109   -0.00061    0.00199
 18 Cu   -0.00109   -0.00060   -0.02298
 19 Cu    0.00109   -0.00673   -0.01185
 20 Cu   -0.00046   -0.01877   -0.05960
 21 Cu    0.01473    0.00854   -0.06052
 22 Cu    0.00504    0.00291   -0.01799
 23 Cu   -0.01653    0.00905   -0.05958
 24 Cu    0.00045    0.01822    0.05927
 25 Cu    0.00761   -0.00238    0.01898
 26 Cu    0.00316    0.00715    0.01395
 27 Cu   -0.00126    0.00674    0.01298
 28 Cu    0.01205   -0.00692    0.03808
 29 Cu    0.00022    0.00844    0.00815
 30 Cu    0.00015   -0.01061   -0.03381
 31 Cu   -0.00760    0.00399   -0.00743
 32 Cu   -0.00775    0.00090   -0.01280
 33 Cu    0.00582    0.00085   -0.01265
 34 Cu   -0.00562    0.00183   -0.03734
 35 Cu   -0.00171   -0.00772   -0.01796
 36 Cu    0.00173    0.00780    0.01898
 37 Cu    0.01599   -0.00869    0.05929
 38 Cu    0.00517   -0.00441    0.01297
 39 Cu    0.00774   -0.00078    0.01393
 40 Cu    0.00738   -0.00397    0.00815
 41 Cu   -0.00001    0.01394    0.03809
 42 Cu   -0.00038   -0.00851   -0.00744
 43 Cu   -0.00915    0.00549   -0.03381
 44 Cu    0.00361    0.00467   -0.01265
 45 Cu   -0.00313   -0.00711   -0.01281
 46 Cu   -0.00759    0.00241   -0.01796
 47 Cu   -0.00124   -0.00577   -0.03734
 48 Cu   -0.00514   -0.00295    0.01899
 49 Cu    0.00106    0.00063   -0.00031
 50 Cu   -0.01094   -0.00628    0.03836
 51 Cu    0.00552    0.00323   -0.00783
 52 Cu   -0.00090   -0.00050    0.00391
 53 Cu    0.00406    0.00236   -0.03918
 54 Cl   -0.00416   -0.00235    0.03246
 55 Cl    0.00408    0.00238   -0.03278
 56 Cl   -0.00162   -0.00090    0.05254
 57 Cl    0.00150    0.00091   -0.05231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.929708   -0.021479    9.959706    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.192889    2.260963    9.964178    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.243936   -0.018980    9.962787    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584662    2.308234    9.959695    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900856    3.006209   12.096228    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587214    0.756590   12.118747    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512913    3.023097   12.118609    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192276    0.769417   12.096225    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514028    1.509800   14.257443    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821769    3.778774   14.259284    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891171    1.509440   14.274282    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202908    3.780724   14.257444    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.900026   -0.007598   16.432655    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199826    2.264992   16.425147    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266252   -0.006059   16.431177    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581807    2.275629   16.432651    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895475    3.037434   18.586360    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582348    0.753778   18.522125    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508707    3.020656   18.565751    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216619    0.749140   18.586359    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.509843    1.498237   20.714654    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828934    3.782877   20.719772    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.865225    1.494417   20.649636    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.190854    3.782819   20.714661    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511834    4.545368    9.969304    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867886    4.549065   10.031824    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.221469    5.294667   12.098261    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804958    5.294649   12.097813    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121477    6.051341   14.251771    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513690    6.047816   14.275212    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507507    4.533866   16.426965    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888721    4.532330   16.409282    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.187276    5.274930   18.585913    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.829313    5.274373   18.587949    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.091870    6.065320   20.724335    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509753    6.074351   20.652647    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.511950   -0.030607   10.031821    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.830719    2.260999    9.969310    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126161    3.006245   12.097813    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.834430    0.768883   12.098259    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132778    1.511421   14.275215    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439724    3.768067   14.251766    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507847   -0.004127   16.409282    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818568    2.263039   16.426968    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120794    3.037474   18.587950    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800256    0.749121   18.585912    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.153822    1.494681   20.652646    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.437066    3.735344   20.724339    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.156498    4.549345   10.034816    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439270    5.289977   12.162364    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.755328    6.049815   14.253238    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130406    4.534313   16.410210    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434402    5.287162   18.565715    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.777920    6.062816   20.721229    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.512113    3.022550   22.625905    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.509727    3.021170    8.057620    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.438494    5.289448   22.609072    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.583331    0.754277    8.074434    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:50:14 -4237.324149  -2.97
iter:   2 23:50:57 -4236.986163  -3.19  -2.46
iter:   3 23:51:40 -4236.988131  -4.52  -3.27
iter:   4 23:52:23 -4236.975993c -5.21  -3.17
iter:   5 23:53:06 -4236.974872c -5.14  -3.46
iter:   6 23:53:54 -4236.975061c -5.38  -3.75
iter:   7 23:54:51 -4236.974669c -5.84  -3.73
iter:   8 23:55:43 -4236.974659c -6.80  -4.09c
iter:   9 23:56:26 -4236.974637c -6.47  -4.10c
iter:  10 23:57:10 -4236.974640c -6.76  -4.32c
iter:  11 23:57:57 -4236.974636c -7.97c -4.40c

Converged after 11 iterations.

Dipole moment: (-7.701699, -0.190908, -0.000220) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +409.836755
Potential:     -452.919209
External:        +0.000000
XC:            -4192.875863
Entropy (-ST):   -0.530206
Local:           -0.751216
--------------------------
Free energy:   -4237.239739
Extrapolated:  -4236.974636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.12056    1.33584
  0   310      0.19051    0.99966
  0   311      0.28763    0.54899
  0   312      0.45034    0.13840

  1   309     -0.37269    1.99286
  1   310     -0.25180    1.97627
  1   311      0.05288    1.59656
  1   312      0.13355    1.27700


Fermi level: 0.19044

No gap

Forces in eV/Ang:
  0 Cu   -0.00297    0.00327    0.01753
  1 Cu   -0.00353   -0.00202    0.03012
  2 Cu    0.00505    0.00296    0.01845
  3 Cu    0.00130   -0.00418    0.01753
  4 Cu   -0.00285    0.00053    0.01455
  5 Cu    0.00102    0.00062    0.01211
  6 Cu    0.00087    0.00054    0.03440
  7 Cu   -0.00100   -0.00268    0.01456
  8 Cu   -0.00014    0.00029    0.01924
  9 Cu    0.00126    0.00076    0.01859
 10 Cu   -0.00265   -0.00150   -0.00067
 11 Cu    0.00015   -0.00021    0.01925
 12 Cu   -0.01343    0.00752   -0.01272
 13 Cu   -0.00142   -0.00078   -0.01776
 14 Cu    0.01242    0.00721   -0.01256
 15 Cu   -0.00023   -0.01534   -0.01271
 16 Cu   -0.00452   -0.00081   -0.01265
 17 Cu   -0.00115   -0.00064   -0.00421
 18 Cu   -0.00095   -0.00052   -0.03297
 19 Cu   -0.00299   -0.00347   -0.01266
 20 Cu   -0.00100   -0.00631   -0.02937
 21 Cu    0.00360    0.00210   -0.02967
 22 Cu    0.00769    0.00445   -0.02349
 23 Cu   -0.00601    0.00233   -0.02936
 24 Cu    0.00099    0.00617    0.02983
 25 Cu    0.00944   -0.00405    0.02486
 26 Cu   -0.00089    0.00375    0.01451
 27 Cu    0.00283    0.00355    0.01385
 28 Cu    0.01326   -0.00749    0.01357
 29 Cu    0.00022    0.00435   -0.00101
 30 Cu   -0.00001   -0.00029   -0.01838
 31 Cu   -0.00400    0.00196    0.00188
 32 Cu   -0.00278    0.00264   -0.01333
 33 Cu    0.00082    0.00273   -0.01335
 34 Cu    0.00280   -0.00315   -0.01695
 35 Cu   -0.00122   -0.01025   -0.02345
 36 Cu    0.00119    0.01023    0.02486
 37 Cu    0.00582   -0.00220    0.02984
 38 Cu    0.00446    0.00073    0.01384
 39 Cu    0.00278   -0.00260    0.01450
 40 Cu    0.00383   -0.00193   -0.00102
 41 Cu    0.00011    0.01527    0.01357
 42 Cu   -0.00033   -0.00439    0.00188
 43 Cu   -0.00029    0.00020   -0.01839
 44 Cu    0.00274   -0.00061   -0.01336
 45 Cu    0.00087   -0.00368   -0.01333
 46 Cu   -0.00953    0.00410   -0.02345
 47 Cu   -0.00135    0.00404   -0.01695
 48 Cu   -0.00767   -0.00441    0.02488
 49 Cu    0.00110    0.00066    0.00604
 50 Cu   -0.01251   -0.00718    0.01343
 51 Cu    0.00255    0.00150    0.00156
 52 Cu   -0.00105   -0.00059   -0.01056
 53 Cu   -0.00495   -0.00284   -0.01789
 54 Cl   -0.00352   -0.00199   -0.02564
 55 Cl    0.00345    0.00202    0.02434
 56 Cl   -0.00134   -0.00075   -0.00062
 57 Cl    0.00126    0.00077   -0.00016

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.930262   -0.021547    9.964910    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.192887    2.260969    9.976722    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.243855   -0.019021    9.968468    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584876    2.308758    9.964898    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900152    3.007015   12.103389    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587476    0.756749   12.116178    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513196    3.023270   12.122593    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192617    0.768417   12.103383    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514150    1.511409   14.261770    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820850    3.778254   14.263443    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890474    1.509048   14.275312    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204352    3.780043   14.261770    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.899531   -0.007549   16.425009    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200724    2.265521   16.421172    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266287   -0.006030   16.423351    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581595    2.275189   16.425006    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894250    3.036555   18.579534    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582138    0.753662   18.516713    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508407    3.020490   18.562007    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215237    0.748530   18.579531    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.509732    1.497649   20.702223    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.829014    3.782934   20.707149    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.864907    1.494236   20.645726    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.190283    3.783032   20.702236    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511931    4.545849    9.981661    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868310    4.549196   10.036182    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.220650    5.295242   12.105595    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806297    5.295270   12.104797    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121916    6.051295   14.259605    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513925    6.049000   14.276174    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507336    4.532224   16.422816    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887529    4.532707   16.408543    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.187202    5.275943   18.578741    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.828943    5.275396   18.580952    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.091198    6.065457   20.719087    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509431    6.074053   20.648499    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.512271   -0.030300   10.036178    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.831174    2.260856    9.981671    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.127360    3.007104   12.104796    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.834511    0.767900   12.105590    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133911    1.511049   14.276178    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439895    3.768484   14.259601    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507568   -0.005331   16.408542    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817053    2.263729   16.422820    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.121487    3.036653   18.580953    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.801090    0.748562   18.578739    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.153394    1.494559   20.648498    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436841    3.734694   20.719093    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.156806    4.549528   10.038926    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439470    5.290098   12.168082    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.755273    6.049795   14.261258    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131078    4.534712   16.409407    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434125    5.287008   18.568562    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.778109    6.062933   20.715499    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.511054    3.021951   22.621162    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.510763    3.021776    8.062187    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.438063    5.289207   22.611105    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.583738    0.754522    8.072273    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:59:05 -4237.819741  -2.60
iter:   2 23:59:48 -4236.996933  -2.81  -2.27
iter:   3 00:00:35 -4236.991393  -4.43  -3.23
iter:   4 00:01:31 -4236.982534c -5.20  -3.15
iter:   5 00:02:16 -4236.980222c -4.75  -3.29
iter:   6 00:03:09 -4236.980311c -5.06  -3.54
iter:   7 00:04:09 -4236.979620c -5.46  -3.57
iter:   8 00:04:54 -4236.979536c -6.48  -3.86
iter:   9 00:06:09 -4236.979518c -5.90  -3.90
iter:  10 00:07:04 -4236.979533c -6.29  -4.08c
iter:  11 00:08:09 -4236.979499c -7.52c -4.07c

Converged after 11 iterations.

Dipole moment: (-7.675940, -0.173503, -0.000600) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +409.915265
Potential:     -452.900409
External:        +0.000000
XC:            -4192.974174
Entropy (-ST):   -0.530818
Local:           -0.754772
--------------------------
Free energy:   -4237.244908
Extrapolated:  -4236.979499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.11038    1.33347
  0   310      0.17901    1.00358
  0   311      0.27534    0.55532
  0   312      0.44058    0.13718

  1   309     -0.38259    1.99280
  1   310     -0.26547    1.97696
  1   311      0.04626    1.58321
  1   312      0.12443    1.26963


Fermi level: 0.17973

No gap

Forces in eV/Ang:
  0 Cu   -0.01187    0.00880    0.00172
  1 Cu    0.00519    0.00299   -0.00407
  2 Cu    0.01438    0.00835    0.00131
  3 Cu    0.00164   -0.01467    0.00172
  4 Cu   -0.00065    0.00023    0.00436
  5 Cu    0.00102    0.00062    0.03165
  6 Cu    0.00041    0.00027    0.05225
  7 Cu   -0.00015   -0.00063    0.00438
  8 Cu   -0.00016   -0.01165    0.00317
  9 Cu    0.01043    0.00605    0.00271
 10 Cu    0.00106    0.00063   -0.01468
 11 Cu   -0.01020    0.00573    0.00317
 12 Cu   -0.01555    0.00884    0.02306
 13 Cu   -0.01057   -0.00608   -0.00143
 14 Cu    0.01532    0.00888    0.02419
 15 Cu   -0.00015   -0.01784    0.02308
 16 Cu   -0.00216   -0.00056   -0.00302
 17 Cu   -0.00146   -0.00081   -0.00154
 18 Cu   -0.00051   -0.00025   -0.05113
 19 Cu   -0.00158   -0.00157   -0.00303
 20 Cu   -0.00147    0.00380    0.00499
 21 Cu   -0.00540   -0.00312    0.00557
 22 Cu    0.00867    0.00503   -0.03169
 23 Cu    0.00251   -0.00315    0.00496
 24 Cu    0.00153   -0.00352   -0.00354
 25 Cu    0.00921   -0.00460    0.03390
 26 Cu    0.00027    0.00205    0.00399
 27 Cu    0.00126    0.00175    0.00401
 28 Cu    0.01531   -0.00879   -0.02166
 29 Cu   -0.00030   -0.00092   -0.01496
 30 Cu    0.00004    0.01167   -0.00183
 31 Cu    0.00083   -0.00022    0.01620
 32 Cu   -0.00170    0.00089   -0.00301
 33 Cu   -0.00019    0.00080   -0.00342
 34 Cu    0.01209   -0.00891   -0.00001
 35 Cu   -0.00064   -0.01027   -0.03131
 36 Cu    0.00060    0.01032    0.03389
 37 Cu   -0.00228    0.00309   -0.00356
 38 Cu    0.00212    0.00027    0.00400
 39 Cu    0.00189   -0.00076    0.00401
 40 Cu   -0.00098    0.00024   -0.01497
 41 Cu    0.00001    0.01770   -0.02165
 42 Cu    0.00020    0.00087    0.01620
 43 Cu    0.01011   -0.00575   -0.00184
 44 Cu    0.00057   -0.00052   -0.00342
 45 Cu   -0.00012   -0.00189   -0.00301
 46 Cu   -0.00923    0.00462   -0.03132
 47 Cu   -0.00169    0.01500   -0.00001
 48 Cu   -0.00871   -0.00500    0.03422
 49 Cu    0.00140    0.00083    0.00349
 50 Cu   -0.01534   -0.00883   -0.02278
 51 Cu   -0.00116   -0.00065    0.01594
 52 Cu   -0.00105   -0.00059   -0.03012
 53 Cu   -0.01470   -0.00847    0.00040
 54 Cl   -0.00266   -0.00150   -0.05742
 55 Cl    0.00265    0.00156    0.05606
 56 Cl   -0.00106   -0.00059   -0.04425
 57 Cl    0.00097    0.00059    0.04309

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.930921   -0.021560    9.968178    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.192711    2.260874    9.985467    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.243793   -0.019046    9.972063    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585186    2.309345    9.968164    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899586    3.007295   12.107736    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587776    0.756931   12.116574    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513441    3.023424   12.130078    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192569    0.767801   12.107731    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514284    1.511078   14.264022    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821529    3.778658   14.265549    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890193    1.508896   14.274254    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204121    3.780343   14.264023    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898154   -0.007017   16.423018    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200012    2.265122   16.419326    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267229   -0.005476   16.421315    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581358    2.273745   16.423018    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893120    3.036152   18.575544    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581847    0.753502   18.510632    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508138    3.020344   18.554794    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.214316    0.747763   18.575539    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.509474    1.496825   20.693645    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.829210    3.783055   20.698507    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.864831    1.494197   20.638699    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.189429    3.783235   20.693660    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512183    4.546638    9.990341    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868813    4.549218   10.043890    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.220340    5.296037   12.110041    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807154    5.296066   12.108987    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123228    6.050770   14.261869    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514116    6.049642   14.275034    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507154    4.532535   16.420824    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.886830    4.532851   16.409965    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.186702    5.276630   18.574497    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.828932    5.276046   18.576803    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.090485    6.065503   20.715971    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509160    6.073629   20.641202    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.512535   -0.029868   10.043885    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.831974    2.260692    9.990352    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128470    3.007462   12.108986    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.835035    0.767249   12.110036    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134552    1.510910   14.275038    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440086    3.769898   14.261866    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507334   -0.005991   16.409962    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817222    2.263432   16.420827    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122036    3.036332   18.576805    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.801426    0.747798   18.574493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.152883    1.494546   20.641200    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436517    3.734061   20.715978    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.156874    4.549573   10.046351    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439745    5.290264   12.174563    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754312    6.049252   14.263571    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131329    4.534867   16.410751    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433809    5.286832   18.568509    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.778203    6.062996   20.712050    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.509991    3.021349   22.606861    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.511809    3.022388    8.076216    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.437630    5.288966   22.602827    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.584145    0.754768    8.080327    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:09:40 -4237.224959  -3.00
iter:   2 00:10:23 -4237.002204  -3.35  -2.57
iter:   3 00:11:06 -4237.000856c -4.40  -3.12
iter:   4 00:11:49 -4236.986206c -5.09  -3.13
iter:   5 00:12:43 -4236.984762c -4.50  -3.37
iter:   6 00:13:35 -4236.984080c -5.79  -3.80
iter:   7 00:14:26 -4236.983842c -6.07  -3.92
iter:   8 00:15:20 -4236.983862c -6.46  -4.03c
iter:   9 00:16:07 -4236.983899c -6.43  -4.08c
iter:  10 00:16:53 -4236.983903c -7.32  -4.44c
iter:  11 00:17:41 -4236.983887c -7.52c -4.51c

Converged after 11 iterations.

Dipole moment: (-7.734484, -0.224253, -0.000249) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +411.573371
Potential:     -454.246590
External:        +0.000000
XC:            -4193.332802
Entropy (-ST):   -0.530541
Local:           -0.712596
--------------------------
Free energy:   -4237.249157
Extrapolated:  -4236.983887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.11303    1.33863
  0   310      0.18018    1.01676
  0   311      0.27787    0.56044
  0   312      0.44420    0.13742

  1   309     -0.37707    1.99268
  1   310     -0.25973    1.97651
  1   311      0.05370    1.57110
  1   312      0.12998    1.26156


Fermi level: 0.18353

No gap

Forces in eV/Ang:
  0 Cu   -0.00456    0.00498    0.00772
  1 Cu    0.00320    0.00185    0.00067
  2 Cu    0.00754    0.00439    0.00683
  3 Cu    0.00199   -0.00641    0.00772
  4 Cu    0.00103    0.00008    0.01103
  5 Cu    0.00099    0.00061    0.03214
  6 Cu    0.00065    0.00042    0.04356
  7 Cu    0.00056    0.00091    0.01105
  8 Cu    0.00003   -0.01335    0.00426
  9 Cu    0.01120    0.00650    0.00363
 10 Cu    0.00121    0.00073   -0.01036
 11 Cu   -0.01157    0.00675    0.00427
 12 Cu   -0.00663    0.00371    0.01418
 13 Cu   -0.01132   -0.00650   -0.00187
 14 Cu    0.00676    0.00394    0.01499
 15 Cu   -0.00013   -0.00754    0.01419
 16 Cu   -0.00075    0.00010   -0.01024
 17 Cu   -0.00140   -0.00077    0.00356
 18 Cu   -0.00074   -0.00038   -0.04290
 19 Cu   -0.00030   -0.00065   -0.01025
 20 Cu   -0.00125    0.00049   -0.00020
 21 Cu   -0.00278   -0.00160    0.00037
 22 Cu    0.00622    0.00363   -0.01760
 23 Cu   -0.00022   -0.00132   -0.00024
 24 Cu    0.00130   -0.00090    0.00118
 25 Cu    0.00780   -0.00331    0.01950
 26 Cu    0.00173    0.00067    0.01041
 27 Cu    0.00005    0.00080    0.01090
 28 Cu    0.00632   -0.00369   -0.01230
 29 Cu   -0.00032   -0.00168   -0.01030
 30 Cu   -0.00018    0.01331   -0.00253
 31 Cu    0.00146   -0.00060    0.01209
 32 Cu   -0.00130   -0.00109   -0.00982
 33 Cu   -0.00084   -0.00079   -0.01039
 34 Cu    0.00409   -0.00468   -0.00651
 35 Cu   -0.00106   -0.00838   -0.01702
 36 Cu    0.00100    0.00847    0.01951
 37 Cu   -0.00013    0.00158    0.00117
 38 Cu    0.00069   -0.00029    0.01090
 39 Cu    0.00141    0.00121    0.01043
 40 Cu   -0.00165    0.00061   -0.01030
 41 Cu   -0.00007    0.00737   -0.01229
 42 Cu    0.00018    0.00161    0.01208
 43 Cu    0.01140   -0.00676   -0.00254
 44 Cu   -0.00114   -0.00028   -0.01039
 45 Cu   -0.00164   -0.00053   -0.00982
 46 Cu   -0.00780    0.00333   -0.01703
 47 Cu   -0.00203    0.00594   -0.00651
 48 Cu   -0.00629   -0.00360    0.02007
 49 Cu    0.00132    0.00080   -0.00220
 50 Cu   -0.00680   -0.00389   -0.01307
 51 Cu   -0.00137   -0.00076    0.01216
 52 Cu   -0.00105   -0.00058   -0.03127
 53 Cu   -0.00716   -0.00411   -0.00562
 54 Cl   -0.00169   -0.00093   -0.01964
 55 Cl    0.00162    0.00098    0.02307
 56 Cl   -0.00057   -0.00030   -0.00176
 57 Cl    0.00050    0.00032    0.00553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.932003   -0.021582    9.973544    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.192423    2.260717    9.999833    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.243692   -0.019088    9.977969    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585694    2.310309    9.973529    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898656    3.007754   12.114877    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588269    0.757231   12.117223    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513845    3.023675   12.142372    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192489    0.766789   12.114872    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514506    1.510533   14.267722    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822645    3.779321   14.269008    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889732    1.508647   14.272515    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203742    3.780837   14.267723    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895891   -0.006144   16.419748    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198844    2.264466   16.416294    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268777   -0.004565   16.417971    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580969    2.271374   16.419751    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891263    3.035491   18.568990    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581370    0.753239   18.500643    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507695    3.020104   18.542946    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212804    0.746503   18.568981    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.509049    1.495470   20.679555    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.829531    3.783254   20.684311    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.864708    1.494132   20.627157    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188026    3.783568   20.679572    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512597    4.547933   10.004598    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.869639    4.549253   10.056550    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.219831    5.297341   12.117345    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808561    5.297373   12.115870    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125384    6.049908   14.265587    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514429    6.050695   14.273162    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506854    4.533046   16.417552    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.885684    4.533087   16.412300    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.185881    5.277759   18.567527    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.828915    5.277112   18.569989    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.089313    6.065579   20.710852    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.508715    6.072931   20.629217    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.512969   -0.029157   10.056543    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.833288    2.260421   10.004611    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130293    3.008050   12.115869    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.835897    0.766180   12.117340    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135603    1.510682   14.273167    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440401    3.772221   14.265587    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506950   -0.007076   16.412296    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817501    2.262944   16.417555    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122938    3.035804   18.569991    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.801979    0.746543   18.567519    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.152043    1.494525   20.629212    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435985    3.733022   20.710861    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.156985    4.549649   10.058547    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440196    5.290537   12.185210    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.752735    6.048360   14.267371    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131739    4.535121   16.412959    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433288    5.286543   18.568421    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.778357    6.063099   20.706385    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.508244    3.020361   22.583371    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.513526    3.023392    8.099260    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.436919    5.288569   22.589229    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.584812    0.755171    8.093558    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:18:47 -4237.638187  -2.59
iter:   2 00:19:30 -4237.013661  -2.90  -2.32
iter:   3 00:20:14 -4237.012528  -4.21  -3.01
iter:   4 00:20:57 -4236.992743c -4.78  -3.02
iter:   5 00:21:40 -4236.988388c -4.19  -3.13
iter:   6 00:22:23 -4236.986925c -5.31  -3.62
iter:   7 00:23:20 -4236.986373c -5.53  -3.63
iter:   8 00:24:10 -4236.986370c -6.47  -3.83
iter:   9 00:24:59 -4236.986495c -5.77  -3.88
iter:  10 00:26:02 -4236.986364c -6.45  -4.01c
iter:  11 00:27:01 -4236.986348c -7.51c -4.17c

Converged after 11 iterations.

Dipole moment: (-7.833366, -0.311009, 0.001446) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +413.755580
Potential:     -455.892836
External:        +0.000000
XC:            -4193.892949
Entropy (-ST):   -0.530310
Local:           -0.690988
--------------------------
Free energy:   -4237.251503
Extrapolated:  -4236.986348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.12286    1.34575
  0   310      0.18641    1.04282
  0   311      0.28696    0.57000
  0   312      0.45508    0.13814

  1   309     -0.36333    1.99251
  1   310     -0.24472    1.97567
  1   311      0.07065    1.55227
  1   312      0.14385    1.25023


Fermi level: 0.19498

No gap

Forces in eV/Ang:
  0 Cu    0.00190    0.00130    0.01219
  1 Cu    0.00524    0.00303   -0.00621
  2 Cu    0.00135    0.00080    0.01002
  3 Cu    0.00205    0.00103    0.01221
  4 Cu    0.00544   -0.00153    0.01287
  5 Cu    0.00071    0.00046    0.03648
  6 Cu    0.00062    0.00039    0.02854
  7 Cu    0.00137    0.00554    0.01288
  8 Cu    0.00005   -0.01588    0.00927
  9 Cu    0.01201    0.00697    0.00864
 10 Cu    0.00277    0.00164    0.00390
 11 Cu   -0.01375    0.00803    0.00928
 12 Cu    0.00974   -0.00516    0.00068
 13 Cu   -0.01239   -0.00713   -0.00904
 14 Cu   -0.00830   -0.00475    0.00122
 15 Cu    0.00037    0.01107    0.00067
 16 Cu    0.00388    0.00283   -0.01266
 17 Cu   -0.00086   -0.00046    0.02033
 18 Cu   -0.00069   -0.00036   -0.03041
 19 Cu    0.00438    0.00200   -0.01265
 20 Cu   -0.00116    0.00273    0.00499
 21 Cu   -0.00492   -0.00285    0.00628
 22 Cu    0.00095    0.00061   -0.00373
 23 Cu    0.00180   -0.00238    0.00494
 24 Cu    0.00114   -0.00298   -0.00495
 25 Cu    0.00298   -0.00049    0.00204
 26 Cu    0.00560   -0.00292    0.01149
 27 Cu   -0.00404   -0.00216    0.01335
 28 Cu   -0.00979    0.00524   -0.00038
 29 Cu   -0.00041   -0.00472    0.00449
 30 Cu   -0.00005    0.01632   -0.00958
 31 Cu    0.00447   -0.00206   -0.00495
 32 Cu   -0.00067   -0.00677   -0.01087
 33 Cu   -0.00129   -0.00589   -0.01222
 34 Cu   -0.00249   -0.00102   -0.01199
 35 Cu   -0.00118   -0.00271   -0.00261
 36 Cu    0.00103    0.00290    0.00206
 37 Cu   -0.00199    0.00247   -0.00497
 38 Cu   -0.00393   -0.00235    0.01335
 39 Cu    0.00023    0.00636    0.01150
 40 Cu   -0.00431    0.00205    0.00448
 41 Cu   -0.00038   -0.01104   -0.00037
 42 Cu    0.00043    0.00494   -0.00496
 43 Cu    0.01408   -0.00817   -0.00959
 44 Cu   -0.00578    0.00187   -0.01222
 45 Cu   -0.00624    0.00286   -0.01086
 46 Cu   -0.00294    0.00040   -0.00262
 47 Cu   -0.00216   -0.00157   -0.01200
 48 Cu   -0.00119   -0.00064    0.00328
 49 Cu    0.00072    0.00046   -0.02111
 50 Cu    0.00818    0.00475   -0.00089
 51 Cu   -0.00303   -0.00172   -0.00442
 52 Cu   -0.00080   -0.00043   -0.03862
 53 Cu   -0.00093   -0.00051   -0.00974
 54 Cl   -0.00049   -0.00023    0.01742
 55 Cl    0.00038    0.00027   -0.00590
 56 Cl   -0.00003    0.00002    0.03234
 57 Cl   -0.00003    0.00002   -0.02110

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.931430   -0.020825    9.976537    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.193502    2.261343   10.002903    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.244884   -0.018394    9.980867    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586057    2.309442    9.976523    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898959    3.007987   12.119029    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588481    0.757361   12.121920    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514021    3.023785   12.149405    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192836    0.766946   12.119025    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514539    1.508831   14.270302    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824104    3.780172   14.271442    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889842    1.508719   14.272471    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202277    3.781729   14.270304    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895867   -0.006160   16.418469    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197332    2.263600   16.413949    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268800   -0.004544   16.416751    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580936    2.271372   16.418473    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891162    3.035358   18.565038    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581137    0.753112   18.501084    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507501    3.020001   18.535861    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212634    0.746493   18.565028    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.508824    1.496070   20.676449    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828498    3.782661   20.681304    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.865245    1.494450   20.624006    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188429    3.783077   20.676463    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512820    4.547288   10.007762    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870655    4.548951   10.059775    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.220063    5.297266   12.121394    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808735    5.297381   12.119995    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125372    6.049936   14.267033    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514444    6.050542   14.273144    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506800    4.534783   16.415070    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.885805    4.532988   16.412410    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.185807    5.277485   18.563644    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.828548    5.276936   18.566005    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.089800    6.064866   20.707958    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.508458    6.071914   20.626140    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.513209   -0.028115   10.059770    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.832840    2.260940   10.007773    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130379    3.008210   12.119995    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.835939    0.766429   12.121391    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135472    1.510783   14.273148    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440413    3.772210   14.267035    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506918   -0.006910   16.412405    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818971    2.262039   16.415072    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122594    3.035585   18.566007    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.801696    0.746626   18.563636    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.151030    1.494822   20.626134    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435606    3.733811   20.707966    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.156419    4.549329   10.061852    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440407    5.290666   12.184893    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.752692    6.048344   14.268763    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131590    4.535042   16.413092    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433061    5.286418   18.563678    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.777226    6.062452   20.703591    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.507716    3.020067   22.581048    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.514035    3.023695    8.102621    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.436722    5.288463   22.591393    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.584990    0.755283    8.092429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:28:30 -4237.251356  -3.08
iter:   2 00:29:30 -4236.993116  -3.35  -2.54
iter:   3 00:30:14 -4236.992940c -4.76  -3.42
iter:   4 00:31:08 -4236.988134c -5.58  -3.38
iter:   5 00:31:56 -4236.987542c -5.26  -3.62
iter:   6 00:32:40 -4236.987450c -6.08  -3.86
iter:   7 00:33:24 -4236.987331c -6.36  -4.02c
iter:   8 00:34:08 -4236.987323c -6.90  -4.20c
iter:   9 00:35:03 -4236.987341c -6.88  -4.25c
iter:  10 00:35:54 -4236.987341c -6.80  -4.38c
iter:  11 00:36:36 -4236.987320c -7.92c -4.48c

Converged after 11 iterations.

Dipole moment: (-7.966124, -0.414482, 0.001419) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +414.982941
Potential:     -456.955391
External:        +0.000000
XC:            -4194.042535
Entropy (-ST):   -0.530318
Local:           -0.707177
--------------------------
Free energy:   -4237.252479
Extrapolated:  -4236.987320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.12030    1.34491
  0   310      0.18345    1.04392
  0   311      0.28384    0.57153
  0   312      0.45211    0.13844

  1   309     -0.36622    1.99252
  1   310     -0.24626    1.97538
  1   311      0.06831    1.55088
  1   312      0.14158    1.24801


Fermi level: 0.19224

No gap

Forces in eV/Ang:
  0 Cu    0.00570   -0.00131    0.01549
  1 Cu   -0.00278   -0.00158    0.00555
  2 Cu   -0.00301   -0.00173    0.01413
  3 Cu    0.00170    0.00565    0.01550
  4 Cu    0.00491   -0.00131   -0.00617
  5 Cu    0.00033    0.00023    0.01277
  6 Cu    0.00048    0.00030    0.00523
  7 Cu    0.00128    0.00496   -0.00616
  8 Cu   -0.00019   -0.00353    0.00199
  9 Cu    0.00217    0.00129    0.00234
 10 Cu    0.00035    0.00024    0.00631
 11 Cu   -0.00318    0.00164    0.00199
 12 Cu    0.00394   -0.00155    0.00463
 13 Cu   -0.00272   -0.00155   -0.00414
 14 Cu   -0.00338   -0.00191    0.00506
 15 Cu    0.00060    0.00424    0.00462
 16 Cu    0.00286    0.00187    0.00592
 17 Cu   -0.00084   -0.00045    0.01368
 18 Cu   -0.00061   -0.00032   -0.00737
 19 Cu    0.00303    0.00160    0.00593
 20 Cu   -0.00144   -0.00253   -0.00462
 21 Cu   -0.00007   -0.00003   -0.00384
 22 Cu   -0.00736   -0.00420   -0.01206
 23 Cu   -0.00291    0.00002   -0.00465
 24 Cu    0.00134    0.00582    0.00631
 25 Cu   -0.00491    0.00416    0.00681
 26 Cu    0.00417   -0.00174   -0.00711
 27 Cu   -0.00298   -0.00191   -0.00560
 28 Cu   -0.00367    0.00154   -0.00557
 29 Cu   -0.00059   -0.00081    0.00649
 30 Cu    0.00027    0.00426   -0.00364
 31 Cu    0.00145   -0.00009   -0.00861
 32 Cu   -0.00103   -0.00468    0.00741
 33 Cu   -0.00125   -0.00504    0.00651
 34 Cu   -0.00316   -0.00027   -0.01467
 35 Cu   -0.00130    0.00689   -0.01156
 36 Cu    0.00112   -0.00626    0.00682
 37 Cu    0.00571   -0.00172    0.00630
 38 Cu   -0.00318   -0.00157   -0.00559
 39 Cu    0.00054    0.00454   -0.00710
 40 Cu   -0.00102   -0.00005    0.00649
 41 Cu   -0.00053   -0.00390   -0.00557
 42 Cu    0.00062    0.00134   -0.00862
 43 Cu    0.00379   -0.00186   -0.00365
 44 Cu   -0.00502    0.00149    0.00650
 45 Cu   -0.00461    0.00151    0.00742
 46 Cu    0.00530   -0.00451   -0.01156
 47 Cu   -0.00184   -0.00252   -0.01469
 48 Cu    0.00673    0.00393    0.00750
 49 Cu    0.00067    0.00043   -0.01481
 50 Cu    0.00311    0.00182   -0.00604
 51 Cu   -0.00076   -0.00041   -0.00850
 52 Cu   -0.00047   -0.00023   -0.01536
 53 Cu    0.00029    0.00019   -0.01321
 54 Cl   -0.00127   -0.00070    0.03528
 55 Cl    0.00121    0.00073   -0.03465
 56 Cl   -0.00084   -0.00047    0.00340
 57 Cl    0.00081    0.00049   -0.00247

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.931086   -0.020314    9.978213    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.193942    2.261597   10.000831    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.245620   -0.017968    9.982187    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586325    2.308894    9.978202    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899884    3.007821   12.118362    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588509    0.757383   12.126284    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514056    3.023807   12.151417    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193150    0.767838   12.118362    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514463    1.507488   14.270819    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824996    3.780689   14.271985    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890076    1.508858   14.273204    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201076    3.782337   14.270821    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896396   -0.006279   16.419997    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196365    2.263043   16.413164    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268524   -0.004699   16.418411    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581093    2.271896   16.420000    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891883    3.035677   18.565645    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581022    0.753051   18.505597    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507451    3.019977   18.533497    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213269    0.746964   18.565637    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.508630    1.496579   20.678565    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.827737    3.782219   20.683599    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.864968    1.494298   20.623399    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188775    3.782652   20.678572    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.513007    4.547161   10.005865    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870627    4.549129   10.059574    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.220791    5.296745   12.120520    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808126    5.296866   12.119443    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124880    6.050059   14.265393    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514286    6.050083   14.273935    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506891    4.536233   16.414333    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.886349    4.532872   16.411331    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.185823    5.276550   18.564568    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.828244    5.276018   18.566725    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.090430    6.064176   20.706405    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.508296    6.072096   20.625760    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.513345   -0.028217   10.059572    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.832826    2.261164   10.005872    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129624    3.007948   12.119442    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.835847    0.767327   12.120519    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134994    1.510881   14.273939    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440270    3.771729   14.265395    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507087   -0.006378   16.411325    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820270    2.261397   16.414334    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.121642    3.035787   18.566726    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800889    0.747116   18.564561    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.151106    1.494598   20.625753    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435321    3.734712   20.706411    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.156613    4.549446   10.061907    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440498    5.290725   12.180190    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.752937    6.048488   14.266988    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131302    4.534879   16.412062    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433017    5.286396   18.558893    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.776181    6.061851   20.702410    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.507731    3.020079   22.588725    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.514013    3.023687    8.095544    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.436700    5.288453   22.595111    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.585011    0.755298    8.089330    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:37:44 -4236.991150  -4.21
iter:   2 00:38:27 -4236.989621  -5.24  -3.59
iter:   3 00:39:09 -4236.989716c -5.62  -3.63
iter:   4 00:39:53 -4236.988555c -5.78  -3.63
iter:   5 00:40:35 -4236.988232c -5.66  -3.86
iter:   6 00:41:24 -4236.988190c -5.96  -4.18c
iter:   7 00:42:07 -4236.988205c -6.75  -4.44c
iter:   8 00:42:50 -4236.988129c -6.59  -4.56c
iter:   9 00:43:33 -4236.988125c -7.22  -4.68c
iter:  10 00:44:16 -4236.988127c -8.25c -4.78c

Converged after 10 iterations.

Dipole moment: (-8.007584, -0.442378, 0.000047) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +415.129990
Potential:     -457.139175
External:        +0.000000
XC:            -4193.990783
Entropy (-ST):   -0.530187
Local:           -0.723065
--------------------------
Free energy:   -4237.253221
Extrapolated:  -4236.988127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.11420    1.34540
  0   310      0.17778    1.04228
  0   311      0.27819    0.57013
  0   312      0.44595    0.13866

  1   309     -0.37307    1.99258
  1   310     -0.25321    1.97561
  1   311      0.06049    1.55720
  1   312      0.13578    1.24711


Fermi level: 0.18624

No gap

Forces in eV/Ang:
  0 Cu   -0.00030    0.00143    0.01029
  1 Cu    0.00243    0.00144    0.00612
  2 Cu    0.00252    0.00147    0.00977
  3 Cu    0.00108   -0.00091    0.01029
  4 Cu    0.00174   -0.00030   -0.00473
  5 Cu    0.00052    0.00034   -0.00583
  6 Cu    0.00073    0.00046   -0.00891
  7 Cu    0.00057    0.00171   -0.00473
  8 Cu   -0.00006    0.00548   -0.00182
  9 Cu   -0.00483   -0.00275   -0.00094
 10 Cu   -0.00010   -0.00002    0.00709
 11 Cu    0.00470   -0.00274   -0.00183
 12 Cu   -0.00122    0.00081    0.00259
 13 Cu    0.00485    0.00283    0.00097
 14 Cu    0.00079    0.00048    0.00260
 15 Cu    0.00006   -0.00141    0.00258
 16 Cu    0.00023    0.00069    0.00406
 17 Cu   -0.00059   -0.00031   -0.01289
 18 Cu   -0.00093   -0.00051    0.00887
 19 Cu    0.00068   -0.00009    0.00408
 20 Cu   -0.00162    0.00049   -0.00431
 21 Cu   -0.00232   -0.00131   -0.00444
 22 Cu   -0.00132   -0.00074   -0.00349
 23 Cu   -0.00041   -0.00160   -0.00433
 24 Cu    0.00149   -0.00073    0.00598
 25 Cu    0.00004    0.00120    0.00466
 26 Cu    0.00144    0.00035   -0.00468
 27 Cu   -0.00023   -0.00000   -0.00448
 28 Cu    0.00119   -0.00083   -0.00282
 29 Cu   -0.00018    0.00041    0.00728
 30 Cu    0.00001   -0.00552    0.00172
 31 Cu   -0.00004    0.00011   -0.00688
 32 Cu   -0.00156   -0.00155    0.00429
 33 Cu   -0.00017   -0.00215    0.00432
 34 Cu    0.00081   -0.00173   -0.00868
 35 Cu   -0.00111   -0.00025   -0.00347
 36 Cu    0.00104   -0.00053    0.00467
 37 Cu    0.00009    0.00170    0.00598
 38 Cu   -0.00015   -0.00014   -0.00448
 39 Cu    0.00100    0.00112   -0.00469
 40 Cu    0.00024   -0.00031    0.00728
 41 Cu   -0.00014    0.00150   -0.00283
 42 Cu    0.00004   -0.00005   -0.00687
 43 Cu   -0.00481    0.00281    0.00172
 44 Cu   -0.00198    0.00098    0.00431
 45 Cu   -0.00214   -0.00052    0.00429
 46 Cu   -0.00079   -0.00081   -0.00346
 47 Cu   -0.00111    0.00163   -0.00869
 48 Cu    0.00196    0.00115    0.00472
 49 Cu    0.00050    0.00032    0.01096
 50 Cu   -0.00084   -0.00046   -0.00288
 51 Cu   -0.00022   -0.00009   -0.00672
 52 Cu   -0.00073   -0.00038    0.00591
 53 Cu   -0.00322   -0.00184   -0.00816
 54 Cl   -0.00186   -0.00104    0.00526
 55 Cl    0.00178    0.00106   -0.00380
 56 Cl   -0.00137   -0.00076   -0.02313
 57 Cl    0.00127    0.00076    0.02320

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.870    60.869   0.6% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    245.507   245.507   2.3% ||
Hamiltonian:                               123.615     0.262   0.0% |
 Atomic:                                     2.234     0.557   0.0% |
  XC Correction:                             1.677     1.677   0.0% |
 Calculate atomic Hamiltonians:             21.976    21.976   0.2% |
 Communicate:                                3.970     3.970   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                95.100    11.600   0.1% |
  VdW-DF integral:                          83.499     2.679   0.0% |
   Convolution:                              4.106     4.106   0.0% |
   FFT:                                      2.231     2.231   0.0% |
   gather:                                  37.379    37.379   0.3% |
   hmm1:                                     1.378     1.378   0.0% |
   hmm2:                                     3.258     3.258   0.0% |
   iFFT:                                     2.319     2.319   0.0% |
   potential:                               25.023     0.330   0.0% |
    collect:                                 4.082     4.082   0.0% |
    p1:                                     10.838    10.838   0.1% |
    p2:                                      4.590     4.590   0.0% |
    sum:                                     5.183     5.183   0.0% |
   splines:                                  5.126     5.126   0.0% |
LCAO initialization:                       196.029     0.505   0.0% |
 LCAO eigensolver:                          11.237     0.002   0.0% |
  Blacs Orbital Layouts:                     1.902     0.001   0.0% |
   General diagonalize:                      1.894     1.894   0.0% |
   Redistribute coefs:                       0.005     0.005   0.0% |
   Send coefs to domains:                    0.002     0.002   0.0% |
  Calculate projections:                     0.005     0.005   0.0% |
  Distribute overlap matrix:                 9.090     0.001   0.0% |
   Scalapack redistribute:                   0.020     0.020   0.0% |
   blocked summation:                        9.070     9.070   0.1% |
  Potential matrix:                          0.110     0.110   0.0% |
  SparseAtomicCorrection:                    0.016     0.016   0.0% |
  Sum over cells:                            0.112     0.112   0.0% |
 LCAO to grid:                             182.214   182.214   1.7% ||
 Set positions (LCAO WFS):                   2.073     0.012   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.386     0.386   0.0% |
  Scalapack redistribute:                    0.037     0.037   0.0% |
  blocked summation:                         1.494     1.494   0.0% |
  mktci:                                     0.140     0.140   0.0% |
PWDescriptor:                                0.536     0.536   0.0% |
Redistribute:                                0.015     0.015   0.0% |
SCF-cycle:                               10032.818   700.012   6.5% |--|
 Davidson:                                6768.776  1546.048  14.4% |-----|
  Apply H:                                 796.323   784.194   7.3% |--|
   HMM T:                                   12.129    12.129   0.1% |
  Subspace diag:                          1207.647     0.048   0.0% |
   calc_h_matrix:                          931.139   156.673   1.5% ||
    Apply H:                               774.466   762.107   7.1% |--|
     HMM T:                                 12.358    12.358   0.1% |
   diagonalize:                             44.059    44.059   0.4% |
   rotate_psi:                             232.402   232.402   2.2% ||
  calc. matrices:                         2574.620  1035.760   9.6% |---|
   Apply H:                               1538.860  1515.193  14.1% |-----|
    HMM T:                                  23.667    23.667   0.2% |
  diagonalize:                             218.953   218.953   2.0% ||
  rotate_psi:                              425.185   425.185   4.0% |-|
 Density:                                  881.908     0.010   0.0% |
  Atomic density matrices:                   4.974     4.974   0.0% |
  Mix:                                     382.862   382.862   3.6% ||
  Multipole moments:                         0.479     0.479   0.0% |
  Pseudo density:                          493.583   493.573   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                             1642.742     3.456   0.0% |
  Atomic:                                   29.416     5.492   0.1% |
   XC Correction:                           23.924    23.924   0.2% |
  Calculate atomic Hamiltonians:           309.875   309.875   2.9% ||
  Communicate:                              66.190    66.190   0.6% |
  Poisson:                                   1.042     1.042   0.0% |
  XC 3D grid:                             1232.764   177.951   1.7% ||
   VdW-DF integral:                       1054.813    38.560   0.4% |
    Convolution:                            59.394    59.394   0.6% |
    FFT:                                    31.467    31.467   0.3% |
    gather:                                462.650   462.650   4.3% |-|
    hmm1:                                   18.641    18.641   0.2% |
    hmm2:                                   45.507    45.507   0.4% |
    iFFT:                                   33.170    33.170   0.3% |
    potential:                             365.420     4.602   0.0% |
     collect:                               58.052    58.052   0.5% |
     p1:                                   155.907   155.907   1.5% ||
     p2:                                    64.604    64.604   0.6% |
     sum:                                   82.254    82.254   0.8% |
    splines:                                 0.002     0.002   0.0% |
 Orthonormalize:                            39.380     0.006   0.0% |
  calc_s_matrix:                             4.998     4.998   0.0% |
  inverse-cholesky:                          1.612     1.612   0.0% |
  projections:                              24.987    24.987   0.2% |
  rotate_psi_s:                              7.778     7.778   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      91.469    91.469   0.9% |
-------------------------------------------------------------------
Total:                                             10750.859 100.0%

Memory usage: 1.21 GiB
Date: Sun Oct  9 00:44:35 2022
