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

User:   thorkong@node421.cluster
Date:   Fri Mar 31 14:23:47 2023
Arch:   x86_64
Pid:    9067
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

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

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

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

Reference energy: -2606927.690960

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients (min, max): 63070, 63184
  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*48*175 grid
  Fine grid: 90*96*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*96*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: 252.33 MiB
  Calculator: 920.59 MiB
    Density: 47.05 MiB
      Arrays: 18.85 MiB
      Localized functions: 20.94 MiB
      Mixer: 7.25 MiB
    Hamiltonian: 12.84 MiB
      Arrays: 12.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.51 MiB
    Wavefunctions: 860.70 MiB
      Arrays psit_nG: 404.93 MiB
      Eigensolver: 436.68 MiB
      Projections: 1.85 MiB
      Projectors: 2.41 MiB
      PW-descriptor: 14.84 MiB

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

Number of atoms: 68
Number of atomic orbitals: 992
Number of bands in calculation: 420
Number of valence electrons: 692
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                      
                                      
                                      
                                      
                  Cl        Cl        
                                      
             Cl    Cl     Cl          
           Cl    CCl   Cu             
                                      
         Cu    Cu    CCu   Cu         
             Cu    Cu     Cu          
       Cu     Cu    Cu                
           Cu    CCu   CCu            
         Cu    Cu    CCu   Cu         
                                      
       Cu    CCu   CCu    Cu          
           Cu    CCu   CCu            
                                      
         Cu    Cu    CCu   Cu         
             Cu    Cu     Cu          
       Cu     Cu    Cu                
           Cu Cl  Cu    Cu            
                                      
         Cl    Cl     Cl              
        Cl    Cl                      
                                      
                                      
                                      
                                      

Positions:
   0 Cu     1.882980    1.834058   10.017163    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.574479    0.525542   11.830785    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191482    0.525542   11.830784    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882983    1.834038   13.694912    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574483    0.525535   15.557280    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191485    0.525535   15.557280    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.882984    1.834040   17.421564    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574482    0.525554   19.234911    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191484    0.525554   19.234911    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574480    3.142544   11.830784    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574483    3.142538   15.557280    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.574482    3.142556   19.234911    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.116984    1.834058   10.017163    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808484    0.525542   11.830784    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116987    1.834038   13.694912    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808487    0.525535   15.557280    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116989    1.834040   17.421564    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808486    0.525554   19.234911    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.499982    1.834058   10.017163    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.499982    4.451060   10.017163    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191482    3.142544   11.830784    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.808484    3.142544   11.830785    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499985    1.834038   13.694912    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499985    4.451040   13.694912    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191485    3.142538   15.557280    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808487    3.142538   15.557280    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.499986    1.834040   17.421564    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499986    4.451042   17.421564    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.191484    3.142556   19.234911    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.808486    3.142556   19.234911    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.882980    4.451060   10.017163    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882980    7.068062   10.017163    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.574480    5.759547   11.830784    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191482    5.759547   11.830784    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882983    4.451040   13.694912    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882983    7.068043   13.694912    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574483    5.759540   15.557280    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191485    5.759540   15.557280    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882984    4.451042   17.421564    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.882984    7.068044   17.421564    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574482    5.759558   19.234911    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.191484    5.759558   19.234911    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.116984    4.451060   10.017163    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.116984    7.068062   10.017163    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.808484    5.759547   11.830785    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116987    4.451040   13.694912    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116987    7.068043   13.694912    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808487    5.759540   15.557280    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116989    4.451042   17.421564    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.116989    7.068044   17.421564    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808486    5.759558   19.234911    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499982    7.068062   10.017163    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499985    7.068043   13.694912    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499986    7.068044   17.421564    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.882983    1.834055   21.234911    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.382983    1.834055   21.234911    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.382983    4.534055   21.234911    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.682983    4.534055   21.234911    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.982983    7.534055   21.234911    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.182983    7.134055   21.234911    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.582983    3.134055   21.234911    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.647269    0.412626    7.934911    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.147269    0.412626    7.934911    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.147269    3.112626    7.934911    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.447269    3.112626    7.934911    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.747269    6.112626    7.934911    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.947269    5.712626    7.934911    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.347269    1.712626    7.934911    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:30:29 -5055.915719
iter:   2 14:31:45 -4831.742894  +1.21  -0.67
iter:   3 14:33:02 -4669.456074  +0.28  -0.89
iter:   4 14:34:18 -4651.760192  -0.89  -1.16
iter:   5 14:35:35 -4616.136617  -1.23  -1.24
iter:   6 14:36:51 -4595.584654  -1.21  -1.38
iter:   7 14:38:07 -4611.283515  -1.96  -1.51
iter:   8 14:39:24 -4629.330610  -2.08  -1.44
iter:   9 14:40:41 -4604.422791  -2.14  -1.41
iter:  10 14:41:57 -4610.455374  -1.53  -1.60
iter:  11 14:43:14 -4597.439448  -2.70  -1.42
iter:  12 14:44:30 -4593.564722  -3.09  -1.52
iter:  13 14:45:46 -4599.168577  -3.16  -1.54
iter:  14 14:47:02 -4597.521433  -3.23  -1.51
iter:  15 14:48:18 -4591.420037  -1.69  -1.52
iter:  16 14:49:34 -4592.185040  -2.19  -1.53
iter:  17 14:50:50 -4588.614441  -2.23  -1.59
iter:  18 14:52:06 -4588.206158  -3.54  -1.69
iter:  19 14:53:23 -4587.594236  -3.29  -1.69
iter:  20 14:54:39 -4590.199990  -2.59  -1.74
iter:  21 14:55:55 -4590.961949  -2.45  -1.68
iter:  22 14:57:11 -4586.965860  -2.91  -1.68
iter:  23 14:58:27 -4587.067714  -2.89  -2.02
iter:  24 14:59:43 -4586.756315c -3.64  -2.16
iter:  25 15:00:59 -4586.723190c -4.36  -2.41
iter:  26 15:02:16 -4586.786827c -3.78  -2.45
iter:  27 15:03:32 -4586.669214c -4.09  -2.39
iter:  28 15:04:49 -4586.668340c -3.84  -2.71
iter:  29 15:06:06 -4586.650715c -4.43  -2.77
iter:  30 15:07:23 -4586.647731c -5.00  -2.92
iter:  31 15:08:39 -4586.642955c -5.47  -3.10
iter:  32 15:09:55 -4586.643351c -4.76  -3.23
iter:  33 15:11:11 -4586.641716c -5.92  -3.34
iter:  34 15:12:28 -4586.641339c -5.61  -3.43
iter:  35 15:13:44 -4586.640931c -5.34  -3.52
iter:  36 15:15:00 -4586.641418c -6.25  -3.63
iter:  37 15:16:17 -4586.641035c -6.61  -3.60
iter:  38 15:17:35 -4586.640805c -6.69  -3.71
iter:  39 15:18:53 -4586.640976c -5.99  -3.78
iter:  40 15:20:10 -4586.640815c -6.68  -3.88
iter:  41 15:21:28 -4586.640820c -6.77  -3.99
iter:  42 15:22:46 -4586.640753c -6.49  -4.05c
iter:  43 15:24:03 -4586.640874c -6.81  -4.21c
iter:  44 15:25:21 -4586.640800c -7.55c -4.26c

Converged after 44 iterations.

Dipole moment: (-26.110976, -33.790837, 0.052930) |e|*Ang

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

Kinetic:       +568.215267
Potential:     -579.583637
External:        +0.000000
XC:            -4573.898562
Entropy (-ST):   -1.072582
Local:           -0.837577
--------------------------
Free energy:   -4587.177091
Extrapolated:  -4586.640800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.22478    1.73681
  0   345     -0.16134    1.55545
  0   346     -0.10570    1.33462
  0   347     -0.00386    0.84023

  1   344     -0.12667    1.42426
  1   345     -0.07232    1.17917
  1   346     -0.02258    0.93253
  1   347      0.00923    0.77718


Fermi level: -0.03609

No gap

Forces in eV/Ang:
  0 Cu    0.07619    0.07279   -0.28984
  1 Cu   -0.01880    0.00670    0.07299
  2 Cu    0.00913    0.01937    0.13448
  3 Cu    0.00387   -0.00015    0.06298
  4 Cu   -0.00013    0.00932   -0.06025
  5 Cu    0.01000   -0.00486   -0.03570
  6 Cu   -0.02509   -0.00296   -0.10062
  7 Cu   -0.00059    0.14731   -0.48562
  8 Cu   -0.00841   -0.11594    0.32792
  9 Cu   -0.01766   -0.00260    0.07768
 10 Cu   -0.00385   -0.00294   -0.05479
 11 Cu    0.28399    0.01605   -1.03596
 12 Cu    0.08158    0.07157    0.60458
 13 Cu   -0.01187   -0.05285    0.04862
 14 Cu   -0.00731   -0.00729    0.06449
 15 Cu   -0.00754   -0.00544   -0.05433
 16 Cu   -0.01855   -0.05243   -0.08597
 17 Cu    0.01435   -0.04130    0.39849
 18 Cu    0.03728    0.02210   -0.51018
 19 Cu    0.03240    0.00138   -0.57324
 20 Cu   -0.00046    0.01283    0.08617
 21 Cu   -0.00674    0.01048    0.10508
 22 Cu    0.00438    0.00775    0.04442
 23 Cu   -0.00878   -0.01216    0.07745
 24 Cu   -0.00153   -0.00247   -0.05439
 25 Cu    0.00583    0.01278   -0.04298
 26 Cu    0.02254    0.02568   -0.16831
 27 Cu    0.00730    0.01078   -0.11365
 28 Cu    0.09835    0.03158    0.23464
 29 Cu    0.06532   -0.01352    0.51797
 30 Cu    0.06238    0.10510   -0.64912
 31 Cu   -0.05354   -0.07795   -0.14766
 32 Cu   -0.01551    0.01394    0.08379
 33 Cu    0.03911    0.00313    0.10066
 34 Cu    0.00817    0.01143    0.04100
 35 Cu    0.00452    0.00544    0.05594
 36 Cu   -0.00018    0.00048   -0.04438
 37 Cu    0.00805    0.00973   -0.03237
 38 Cu   -0.01072   -0.00872   -0.12181
 39 Cu   -0.00965    0.00610   -0.10598
 40 Cu   -0.05235    0.09925    0.55373
 41 Cu    0.07045    0.08720    0.61504
 42 Cu   -0.07303    0.10425   -0.59648
 43 Cu   -0.01973   -0.02583   -0.41668
 44 Cu   -0.03138   -0.02645    0.07610
 45 Cu    0.00142    0.00551    0.04525
 46 Cu   -0.00795   -0.00422    0.05645
 47 Cu   -0.00777   -0.01075   -0.07243
 48 Cu   -0.01793    0.01967   -0.12665
 49 Cu   -0.02757   -0.05191   -0.09478
 50 Cu    0.00827    0.01488    0.57666
 51 Cu   -0.02442   -0.06140   -0.35217
 52 Cu    0.00513   -0.00276    0.05325
 53 Cu    0.03609    0.01372   -0.12005
 54 Cl    1.42728   -1.26719    0.00967
 55 Cl    1.66508    0.71007   -0.17288
 56 Cl    1.40685    1.48836   -0.82306
 57 Cl    0.42019    2.65525   -0.14757
 58 Cl   -1.16652   -1.29937    0.36437
 59 Cl    0.04796   -2.21163   -1.00966
 60 Cl   -4.23425   -0.27178    1.00043
 61 Cl    1.41375   -1.30342    0.05033
 62 Cl    1.51588    0.59421    0.18575
 63 Cl    1.29120    1.26161    0.87299
 64 Cl    0.39954    2.43053    0.20954
 65 Cl   -1.01240   -0.98806    0.36799
 66 Cl    0.05243   -1.97532    1.06011
 67 Cl   -3.73515   -0.21367   -0.55471

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.886476    1.837397   10.003865    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.573616    0.525849   11.834134    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191901    0.526431   11.836954    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883160    1.834031   13.697802    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574477    0.525962   15.554516    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191944    0.525312   15.555642    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.881833    1.833904   17.416948    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574455    0.532312   19.212632    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191098    0.520235   19.249956    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.573670    3.142425   11.834348    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574306    3.142403   15.554766    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.587511    3.143292   19.187382    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.120727    1.837342   10.044900    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.807939    0.523117   11.833015    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116652    1.833703   13.697871    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808141    0.525285   15.554787    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116138    1.831635   17.417620    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809144    0.523659   19.253193    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.501692    1.835072    9.993757    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.501468    4.451123    9.990863    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191461    3.143133   11.834737    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.808175    3.143025   11.835606    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500186    1.834394   13.696950    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499582    4.450482   13.698465    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191415    3.142425   15.554785    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808754    3.143124   15.555308    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501020    1.835218   17.413842    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500321    4.451537   17.416350    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195996    3.144005   19.245676    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.811483    3.141936   19.258675    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.885842    4.455882    9.987382    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.880524    7.064486   10.010388    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.573769    5.760186   11.834628    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.193276    5.759690   11.835402    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883358    4.451565   13.696793    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883190    7.068292   13.697478    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574475    5.759562   15.555244    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191854    5.759987   15.555795    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882492    4.450642   17.415976    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.882541    7.068324   17.416702    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.572080    5.764111   19.260316    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.194716    5.763558   19.263129    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.113634    4.455843    9.989797    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.116079    7.066877    9.998046    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.807044    5.758334   11.834277    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117052    4.451293   13.696988    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116622    7.067849   13.697502    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808131    5.759047   15.553957    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116166    4.451945   17.415754    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.115724    7.065662   17.417216    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808865    5.760241   19.261367    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.498862    7.065245   10.001006    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500220    7.067916   13.697355    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501642    7.068674   17.416056    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.948465    1.775918   21.235355    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.459375    1.866632   21.226980    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.447528    4.602339   21.197150    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.702261    4.655875   21.228141    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.929464    7.474441   21.251628    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.185183    7.032588   21.188589    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.388721    3.121586   21.280809    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.712130    0.352827    7.937220    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.216816    0.439888    7.943433    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.206507    3.170508    7.974963    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.465599    3.224136    7.944525    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.700821    6.067295    7.951794    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.949674    5.622001    7.983547    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.175904    1.702823    7.909462    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:27:24 -4591.249007  -1.67
iter:   2 15:28:43 -4591.750186  -2.49  -2.01
iter:   3 15:30:01 -4591.008180  -2.98  -2.06
iter:   4 15:31:20 -4590.221218  -3.49  -2.12
iter:   5 15:32:39 -4590.092528  -3.86  -2.36
iter:   6 15:33:58 -4590.033737c -3.72  -2.49
iter:   7 15:35:17 -4590.003185c -4.01  -2.63
iter:   8 15:36:35 -4589.983222c -4.46  -2.75
iter:   9 15:37:54 -4589.971750c -4.41  -2.93
iter:  10 15:39:12 -4589.973844c -5.07  -3.12
iter:  11 15:40:31 -4589.971592c -5.20  -3.21
iter:  12 15:41:49 -4589.971453c -5.36  -3.32
iter:  13 15:43:07 -4589.970927c -5.60  -3.45
iter:  14 15:44:25 -4589.970493c -6.24  -3.53
iter:  15 15:45:44 -4589.970761c -6.25  -3.67
iter:  16 15:47:02 -4589.969843c -6.08  -3.75
iter:  17 15:48:20 -4589.970270c -6.26  -3.88
iter:  18 15:49:38 -4589.970415c -6.79  -3.98
iter:  19 15:50:57 -4589.970504c -6.98  -4.04c
iter:  20 15:52:15 -4589.970322c -6.65  -4.16c
iter:  21 15:53:34 -4589.970210c -7.70c -4.19c

Converged after 21 iterations.

Dipole moment: (-25.783710, -36.947454, 0.027333) |e|*Ang

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

Kinetic:       +546.325536
Potential:     -564.016628
External:        +0.000000
XC:            -4570.962259
Entropy (-ST):   -0.990984
Local:           -0.821366
--------------------------
Free energy:   -4590.465702
Extrapolated:  -4589.970210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.40325    1.79295
  0   345     -0.36252    1.70426
  0   346     -0.32440    1.59483
  0   347     -0.15094    0.81981

  1   344     -0.25730    1.33602
  1   345     -0.18461    0.98617
  1   346     -0.14197    0.77678
  1   347     -0.10197    0.59717


Fermi level: -0.18738

No gap

Forces in eV/Ang:
  0 Cu    0.00659    0.07020   -0.37981
  1 Cu    0.02120   -0.02082    0.04955
  2 Cu    0.01334    0.01743    0.05137
  3 Cu    0.00494    0.00383    0.03756
  4 Cu    0.00358    0.00618   -0.04886
  5 Cu    0.00837   -0.00807   -0.02600
  6 Cu    0.06250   -0.02567   -0.12386
  7 Cu   -0.01055    0.02843    0.10218
  8 Cu   -0.00235   -0.05352    0.38388
  9 Cu    0.01248    0.05431    0.03748
 10 Cu   -0.00480   -0.00406   -0.04191
 11 Cu   -0.03393    0.05403    0.34683
 12 Cu   -0.02496    0.04153   -0.28955
 13 Cu   -0.04745   -0.04968    0.02397
 14 Cu   -0.00819   -0.00863    0.04168
 15 Cu   -0.00930   -0.00550   -0.03924
 16 Cu   -0.08217   -0.03481   -0.08488
 17 Cu   -0.02221   -0.02531    0.41803
 18 Cu    0.09453    0.00219   -0.59814
 19 Cu    0.00928   -0.00236   -0.62215
 20 Cu    0.01065    0.02536    0.00672
 21 Cu   -0.03580    0.03838    0.06949
 22 Cu    0.00253    0.00578    0.02918
 23 Cu   -0.00646   -0.00903    0.05174
 24 Cu   -0.00280    0.00128   -0.03568
 25 Cu    0.00593    0.00950   -0.03279
 26 Cu    0.02269    0.01999   -0.07689
 27 Cu    0.01898    0.02162   -0.02484
 28 Cu    0.03479    0.02774    0.34964
 29 Cu    0.13387   -0.02156    0.60402
 30 Cu    0.02902    0.03336   -0.63672
 31 Cu   -0.02182    0.01162   -0.19774
 32 Cu   -0.01675   -0.00869    0.01787
 33 Cu    0.03048   -0.02334    0.03464
 34 Cu    0.00187    0.01066    0.02193
 35 Cu    0.00380    0.00412    0.04051
 36 Cu    0.00206    0.00231   -0.02613
 37 Cu    0.00314    0.00970   -0.01987
 38 Cu    0.03329    0.06762   -0.08808
 39 Cu   -0.02108   -0.02602   -0.04756
 40 Cu   -0.01657    0.00013    0.60153
 41 Cu    0.02521    0.06167    0.61894
 42 Cu   -0.03267    0.02121   -0.64706
 43 Cu   -0.06476   -0.00977   -0.42478
 44 Cu   -0.02572   -0.02972    0.00150
 45 Cu    0.00445    0.00502    0.02396
 46 Cu   -0.00573   -0.00470    0.03366
 47 Cu   -0.00547   -0.00801   -0.05230
 48 Cu   -0.05057    0.04779   -0.08304
 49 Cu   -0.02387   -0.05113   -0.01947
 50 Cu   -0.01882    0.00929    0.61985
 51 Cu   -0.01909   -0.01548   -0.38282
 52 Cu    0.00355   -0.00457    0.03289
 53 Cu    0.04357   -0.03424   -0.06404
 54 Cl    0.33647   -0.67849   -0.30363
 55 Cl    1.54437    0.36526   -0.25085
 56 Cl    1.33732    1.44047   -0.97449
 57 Cl   -0.42362    1.25098   -0.54113
 58 Cl   -0.85821   -0.49947   -0.11172
 59 Cl   -0.13394   -1.65521   -1.13491
 60 Cl   -1.88065   -0.29228   -0.17872
 61 Cl    0.50572   -0.70423    0.29147
 62 Cl    1.45516    0.37186    0.23188
 63 Cl    1.25484    1.29062    1.03195
 64 Cl   -0.29859    1.26634    0.58759
 65 Cl   -0.82846   -0.51322    0.35999
 66 Cl   -0.10127   -1.59542    1.20064
 67 Cl   -1.91952   -0.26641    0.22930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.889971    1.840737    9.990568    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572754    0.526157   11.837483    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.192320    0.527320   11.843124    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883338    1.834025   13.700691    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574471    0.526390   15.551751    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192403    0.525089   15.554004    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.880681    1.833769   17.412332    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574428    0.539071   19.190352    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.190712    0.514915   19.265000    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.572859    3.142306   11.837912    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574130    3.142268   15.552253    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.600541    3.144029   19.139854    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.124469    1.840625   10.072638    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.807395    0.520693   11.835246    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116316    1.833369   13.700830    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807795    0.525035   15.552295    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.115287    1.829230   17.413676    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809803    0.521765   19.271476    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.503403    1.836086    9.970350    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.502955    4.451187    9.964564    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191440    3.143721   11.838691    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.807866    3.143505   11.840427    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500387    1.834749   13.698988    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499180    4.449924   13.702019    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191345    3.142312   15.552289    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809022    3.143711   15.553336    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502054    1.836396   17.406120    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500656    4.452031   17.411136    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.200509    3.145454   19.256441    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.814479    3.141316   19.282439    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.888704    4.460703    9.957602    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.878067    7.060910   10.003614    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.573057    5.760826   11.838472    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.195071    5.759834   11.840021    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883733    4.452089   13.698674    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883397    7.068542   13.700045    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574466    5.759584   15.553208    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192224    5.760433   15.554310    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882000    4.450242   17.410387    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.882099    7.068604   17.411840    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.569679    5.768665   19.285720    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.197948    5.767559   19.291346    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.110283    4.460626    9.962432    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115174    7.065692    9.978929    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.805605    5.757120   11.837768    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117117    4.451545   13.699064    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116258    7.067656   13.700092    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807774    5.758553   15.550634    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.115344    4.452847   17.409943    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.114459    7.063280   17.412867    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809245    5.760924   19.287824    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.497742    7.062428    9.984848    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500455    7.067790   13.699798    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.503297    7.069303   17.410549    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.013947    1.717780   21.235799    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.535766    1.899209   21.219048    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.512072    4.670623   21.159389    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.721539    4.777695   21.221370    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.875946    7.414828   21.268345    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.187384    6.931121   21.142267    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.194458    3.109117   21.326708    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.776991    0.293028    7.939529    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.286362    0.467150    7.951955    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.265746    3.228389    8.015015    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.483930    3.335646    7.954138    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.654373    6.021964    7.968677    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.952080    5.531375    8.032184    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.004540    1.693020    7.884012    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:55:40 -4593.251401  -1.76
iter:   2 15:56:58 -4596.255797  -2.30  -2.01
iter:   3 15:58:16 -4593.020478  -2.66  -1.89
iter:   4 15:59:34 -4591.956147  -3.40  -2.14
iter:   5 16:00:53 -4591.903550  -3.88  -2.45
iter:   6 16:02:11 -4591.859552c -3.83  -2.51
iter:   7 16:03:29 -4591.835981c -3.99  -2.61
iter:   8 16:04:47 -4591.813518c -4.04  -2.73
iter:   9 16:06:05 -4591.845234c -4.41  -2.87
iter:  10 16:07:23 -4591.800421c -4.82  -2.69
iter:  11 16:08:40 -4591.793962c -4.71  -3.01
iter:  12 16:09:58 -4591.787530c -5.23  -3.08
iter:  13 16:11:16 -4591.785921c -5.66  -3.36
iter:  14 16:12:34 -4591.784706c -5.66  -3.49
iter:  15 16:13:52 -4591.785609c -5.75  -3.65
iter:  16 16:15:10 -4591.784926c -6.40  -3.73
iter:  17 16:16:28 -4591.785674c -6.50  -3.98
iter:  18 16:17:46 -4591.785049c -7.00  -3.90
iter:  19 16:19:04 -4591.785289c -6.63  -4.08c
iter:  20 16:20:22 -4591.785162c -7.47c -4.26c

Converged after 20 iterations.

Dipole moment: (-25.209552, -39.586124, 0.022143) |e|*Ang

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

Kinetic:       +537.046267
Potential:     -557.455463
External:        +0.000000
XC:            -4570.119164
Entropy (-ST):   -0.904015
Local:           -0.804794
--------------------------
Free energy:   -4592.237169
Extrapolated:  -4591.785162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.49479    1.84100
  0   345     -0.44859    1.75889
  0   346     -0.40799    1.65874
  0   347     -0.21063    0.80626

  1   344     -0.29702    1.23148
  1   345     -0.22181    0.86062
  1   346     -0.17967    0.66274
  1   347     -0.13837    0.49387


Fermi level: -0.24987

No gap

Forces in eV/Ang:
  0 Cu   -0.03768    0.06877   -0.39102
  1 Cu    0.05783   -0.04761    0.02558
  2 Cu    0.01681    0.01472   -0.02942
  3 Cu    0.00318    0.00618    0.02070
  4 Cu    0.00605    0.00579   -0.03981
  5 Cu    0.00539   -0.00836   -0.02150
  6 Cu    0.15240   -0.05462   -0.15832
  7 Cu   -0.03198   -0.07417    0.48400
  8 Cu   -0.00979   -0.01400    0.35696
  9 Cu    0.04502    0.10849   -0.00309
 10 Cu   -0.00546   -0.00616   -0.03552
 11 Cu   -0.21563    0.06741    0.90461
 12 Cu   -0.11622    0.01299   -0.73565
 13 Cu   -0.07901   -0.04798   -0.00088
 14 Cu   -0.00796   -0.00919    0.02802
 15 Cu   -0.00906   -0.00551   -0.03165
 16 Cu   -0.14433   -0.02289   -0.09001
 17 Cu   -0.03065   -0.00780    0.37258
 18 Cu    0.12200   -0.00179   -0.56867
 19 Cu   -0.01406   -0.01108   -0.61188
 20 Cu    0.01928    0.03455   -0.07019
 21 Cu   -0.06399    0.06182    0.03173
 22 Cu    0.00260    0.00299    0.01840
 23 Cu   -0.00313   -0.00643    0.03076
 24 Cu   -0.00643    0.00431   -0.02178
 25 Cu    0.00837    0.00503   -0.02689
 26 Cu    0.02146    0.01191    0.01160
 27 Cu    0.02529    0.03007    0.06033
 28 Cu   -0.00356    0.02367    0.36146
 29 Cu    0.16052   -0.01218    0.50289
 30 Cu    0.01432   -0.03663   -0.55024
 31 Cu   -0.00224    0.08113   -0.21221
 32 Cu   -0.01800   -0.02884   -0.04548
 33 Cu    0.02329   -0.04383   -0.03039
 34 Cu   -0.00421    0.00852    0.01096
 35 Cu    0.00318    0.00543    0.02976
 36 Cu    0.00361    0.00177   -0.01566
 37 Cu   -0.00152    0.00921   -0.01426
 38 Cu    0.08626    0.14707   -0.06138
 39 Cu   -0.03249   -0.05502    0.00604
 40 Cu    0.00691   -0.08058    0.47773
 41 Cu    0.00524    0.05189    0.51481
 42 Cu    0.01551   -0.06150   -0.57680
 43 Cu   -0.08372    0.00716   -0.38769
 44 Cu   -0.02162   -0.02979   -0.07095
 45 Cu    0.00585    0.00155    0.00878
 46 Cu   -0.00313   -0.00471    0.01671
 47 Cu   -0.00327   -0.00624   -0.03685
 48 Cu   -0.08285    0.07317   -0.04387
 49 Cu   -0.01981   -0.04397    0.05303
 50 Cu   -0.03544   -0.00048    0.55150
 51 Cu   -0.01799    0.00725   -0.34824
 52 Cu    0.00111   -0.00353    0.02060
 53 Cu    0.05019   -0.07413   -0.01211
 54 Cl   -0.20972   -0.43191   -0.45174
 55 Cl    1.21950   -0.03957   -0.23717
 56 Cl    1.04222    1.40519   -1.04276
 57 Cl   -0.95704    0.01327   -0.60707
 58 Cl   -0.52068    0.33249   -0.37218
 59 Cl   -0.30266   -1.01608   -1.09726
 60 Cl   -0.15731   -0.22687   -0.51859
 61 Cl    0.04672   -0.42022    0.42210
 62 Cl    1.22148    0.06609    0.22899
 63 Cl    1.03224    1.35964    1.16263
 64 Cl   -0.79563    0.22022    0.74434
 65 Cl   -0.61416    0.06516    0.32645
 66 Cl   -0.26201   -1.12906    1.21835
 67 Cl   -0.48678   -0.23717    0.59073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.888796    1.847474    9.954949    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.576685    0.522730   11.840984    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193779    0.528844   11.843832    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883661    1.834485   13.703609    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574922    0.527026   15.547458    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193024    0.524357   15.551617    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.891571    1.829607   17.398273    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.572016    0.536700   19.216135    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189796    0.511352   19.298889    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.575854    3.150389   11.839364    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573636    3.141743   15.548400    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.590520    3.149434   19.185260    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.117519    1.843152   10.030555    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.801210    0.515947   11.836233    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115560    1.832522   13.704330    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806952    0.524504   15.548743    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.104057    1.826375   17.405059    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807814    0.520285   19.308066    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.513363    1.836430    9.916628    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.502602    4.450386    9.906232    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.192876    3.146591   11.835293    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.802919    3.148370   11.845085    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500677    1.835142   13.701332    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498755    4.449178   13.706005    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190829    3.142582   15.549476    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809776    3.144365   15.550387    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.504153    1.837846   17.403341    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.502712    4.454521   17.413198    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.202374    3.147915   19.288646    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.827937    3.140109   19.331395    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.891131    4.460233    9.902250    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.876738    7.065306    9.984492    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.571370    5.758965   11.836877    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.197666    5.756613   11.839923    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883595    4.452976   13.700385    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883734    7.069067   13.703490    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574733    5.759727   15.551071    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192284    5.761336   15.552539    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.888239    4.461086   17.403142    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.879452    7.064608   17.409995    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.569062    5.764771   19.333565    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.199868    5.773342   19.343301    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.109864    4.458272    9.906228    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.108465    7.065669    9.940811    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.803303    5.754312   11.834095    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117587    4.451781   13.700703    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115850    7.067211   13.702569    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807361    5.757852   15.546299    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.108740    4.458763   17.403907    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.112375    7.058856   17.414791    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.806766    5.761210   19.341700    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.495862    7.061640    9.951088    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500650    7.067465   13.702497    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.507845    7.064039   17.407038    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.029156    1.657906   21.202118    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.663352    1.911635   21.197508    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.620760    4.808309   21.063317    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.658850    4.836254   21.172628    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.811595    7.411602   21.248323    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.165717    6.806948   21.038061    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.090862    3.086205   21.309491    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.811145    0.233246    7.972287    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.410862    0.484990    7.973161    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.371178    3.357741    8.121162    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.432902    3.404859    8.014522    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.586351    6.005432    8.001145    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.933560    5.403849    8.146568    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.887046    1.670595    7.916304    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:22:26 -4614.558009  -1.28
iter:   2 16:23:44 -4604.891126  -1.23  -1.42
iter:   3 16:25:02 -4594.642534  -2.16  -1.77
iter:   4 16:26:20 -4595.997388  -2.71  -2.11
iter:   5 16:27:37 -4594.141639  -3.53  -1.97
iter:   6 16:28:56 -4593.767931  -3.68  -2.23
iter:   7 16:30:14 -4593.775753  -3.69  -2.43
iter:   8 16:31:33 -4593.765814c -3.07  -2.44
iter:   9 16:32:51 -4593.658873c -3.85  -2.55
iter:  10 16:34:09 -4593.641558c -4.52  -2.82
iter:  11 16:35:27 -4593.659149c -4.20  -2.89
iter:  12 16:36:44 -4593.627627c -4.67  -2.80
iter:  13 16:38:01 -4593.623075c -5.00  -3.03
iter:  14 16:39:19 -4593.624198c -4.87  -3.15
iter:  15 16:40:36 -4593.621572c -4.74  -3.24
iter:  16 16:41:53 -4593.620318c -5.51  -3.58
iter:  17 16:43:09 -4593.620245c -6.24  -3.71
iter:  18 16:44:27 -4593.620297c -5.89  -3.76
iter:  19 16:45:43 -4593.620184c -6.55  -3.86
iter:  20 16:47:00 -4593.620132c -6.78  -4.03c
iter:  21 16:48:17 -4593.620059c -7.23  -4.05c
iter:  22 16:49:34 -4593.620028c -7.05  -4.10c
iter:  23 16:50:52 -4593.620036c -6.84  -4.26c
iter:  24 16:52:09 -4593.620058c -7.05  -4.35c
iter:  25 16:53:26 -4593.620062c -6.96  -4.30c
iter:  26 16:54:45 -4593.620049c -7.92c -4.53c

Converged after 26 iterations.

Dipole moment: (-22.096466, -40.035503, 0.036377) |e|*Ang

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

Kinetic:       +547.967884
Potential:     -566.736211
External:        +0.000000
XC:            -4573.618478
Entropy (-ST):   -0.799611
Local:           -0.833438
--------------------------
Free energy:   -4594.019855
Extrapolated:  -4593.620049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.47143    1.88039
  0   345     -0.39509    1.75982
  0   346     -0.33258    1.59363
  0   347     -0.14818    0.76568

  1   344     -0.19060    0.97335
  1   345     -0.12340    0.65247
  1   346     -0.08253    0.48684
  1   347     -0.03433    0.33150


Fermi level: -0.19593

No gap

Forces in eV/Ang:
  0 Cu   -0.07121   -0.00544   -0.27398
  1 Cu    0.01839    0.00410   -0.08546
  2 Cu    0.01018    0.02219   -0.12910
  3 Cu    0.00712    0.01101   -0.02830
  4 Cu    0.00279   -0.00445    0.00232
  5 Cu    0.01895   -0.01740   -0.00323
  6 Cu    0.03753    0.00224    0.05009
  7 Cu    0.00873    0.05447    0.21224
  8 Cu   -0.05525    0.06164    0.19900
  9 Cu    0.00343    0.05612   -0.12597
 10 Cu   -0.00296    0.00213    0.00831
 11 Cu   -0.09737    0.01122    0.62937
 12 Cu   -0.02872   -0.00992   -0.53201
 13 Cu   -0.03803    0.00898   -0.09256
 14 Cu   -0.00355   -0.00440   -0.02391
 15 Cu   -0.01721   -0.01508   -0.00090
 16 Cu   -0.03525    0.01400    0.05805
 17 Cu    0.02008    0.02396    0.18978
 18 Cu    0.01338   -0.02731   -0.18308
 19 Cu   -0.00647    0.05694   -0.13656
 20 Cu    0.02057    0.01761   -0.15143
 21 Cu   -0.02673    0.01960   -0.08521
 22 Cu   -0.00537    0.00288   -0.01608
 23 Cu   -0.00661    0.00093   -0.01729
 24 Cu    0.00649    0.01513    0.01122
 25 Cu   -0.00385    0.00922   -0.00557
 26 Cu    0.01272    0.01111    0.11864
 27 Cu    0.01945    0.00836    0.14889
 28 Cu   -0.05628   -0.03866    0.23499
 29 Cu    0.01162   -0.01838   -0.01508
 30 Cu   -0.00265   -0.02915   -0.25372
 31 Cu    0.03007    0.16041   -0.01973
 32 Cu   -0.01468   -0.02685   -0.13880
 33 Cu    0.01005   -0.04785   -0.10762
 34 Cu   -0.00102    0.00767   -0.01968
 35 Cu   -0.00162   -0.00168   -0.01434
 36 Cu   -0.00352    0.00349    0.00449
 37 Cu    0.00470    0.00940   -0.00026
 38 Cu    0.02001    0.05682    0.11291
 39 Cu   -0.01557   -0.02327    0.11402
 40 Cu    0.06434   -0.10095   -0.21925
 41 Cu   -0.07825    0.08322    0.15702
 42 Cu    0.19183   -0.17794    0.03549
 43 Cu   -0.03465    0.03341   -0.23191
 44 Cu   -0.01769   -0.02614   -0.15466
 45 Cu    0.00344    0.00411   -0.02546
 46 Cu   -0.00527   -0.01045   -0.02648
 47 Cu   -0.00171   -0.00269   -0.00306
 48 Cu   -0.02555    0.01707    0.07837
 49 Cu   -0.01387   -0.02317    0.13088
 50 Cu    0.07559    0.09475   -0.19299
 51 Cu   -0.04309    0.04945   -0.20838
 52 Cu    0.00757   -0.00806   -0.01853
 53 Cu    0.01896   -0.05384    0.08108
 54 Cl    0.01251   -0.09922   -0.56850
 55 Cl    0.49262   -0.28779   -0.18529
 56 Cl    0.05874    0.67205   -0.41781
 57 Cl   -0.41282   -0.81845   -0.27937
 58 Cl   -0.57450    0.46216   -0.10979
 59 Cl   -0.39544    0.00564   -0.43364
 60 Cl    0.90627   -0.11709   -0.08696
 61 Cl    0.12449   -0.15669    0.49927
 62 Cl    0.68321   -0.19380    0.18603
 63 Cl    0.23157    0.90827    0.85086
 64 Cl   -0.50188   -0.61394    0.59720
 65 Cl   -0.58818    0.35825    0.04612
 66 Cl   -0.48125   -0.16478    0.58393
 67 Cl    0.52093   -0.20966    0.27835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881435    1.848217    9.913787    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.578418    0.523613   11.831434    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.195261    0.532148   11.830247    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884671    1.835897   13.701318    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575260    0.526642   15.546491    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195719    0.521999   15.550433    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.895285    1.830045   17.403065    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.573270    0.547606   19.230485    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.182408    0.516722   19.331279    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.575707    3.157241   11.824740    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573179    3.141976   15.548329    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.585362    3.151016   19.239476    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.116153    1.843499    9.978188    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.796266    0.516059   11.825282    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114954    1.831810   13.702620    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804559    0.522425   15.547463    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.099576    1.827055   17.410970    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810901    0.522471   19.340862    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.515515    1.833389    9.882836    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.502579    4.457909    9.877201    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.195479    3.149062   11.817804    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.799515    3.150939   11.836304    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500068    1.835690   13.700208    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497695    4.449038   13.705457    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191667    3.144486   15.549740    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809377    3.145853   15.548745    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506266    1.839861   17.414826    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.505330    4.455751   17.429742    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.197357    3.143514   19.323517    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.830372    3.137433   19.339711    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.892205    4.459054    9.855853    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879411    7.084122    9.979250    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.569154    5.755896   11.820886    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199816    5.750602   11.828350    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883672    4.454217   13.698740    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883617    7.068955   13.702822    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574254    5.760188   15.550668    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193096    5.762759   15.551794    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.890263    4.467732   17.415266    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.877315    7.061925   17.422374    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.576211    5.754235   19.316122    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.191281    5.786088   19.376382    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.133164    4.437710    9.899012    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.103796    7.069400    9.902133    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.800330    5.750383   11.815949    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118047    4.452443   13.698410    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114985    7.065763   13.700377    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806966    5.757270   15.544328    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.105300    4.461174   17.411330    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.109985    7.054769   17.429455    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.816989    5.773958   19.327945    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.489719    7.066625    9.916862    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501757    7.066360   13.701254    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.510982    7.057614   17.414847    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.065430    1.616610   21.129768    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.762427    1.890968   21.170111    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.657664    4.925935   20.993279    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.618578    4.792050   21.134982    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.710867    7.439962   21.244060    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.116322    6.759296   20.961745    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.109714    3.065346   21.323859    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.860735    0.183529    8.037121    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.531323    0.473458    8.000992    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.427988    3.501072    8.248554    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.379855    3.381266    8.094667    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.487854    6.028628    8.014609    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.872887    5.339950    8.243259    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.868618    1.639045    7.937244    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:56:48 -4623.216736  -1.29
iter:   2 16:58:06 -4644.409499  -0.82  -1.41
iter:   3 16:59:23 -4621.085841  -1.08  -1.41
iter:   4 17:00:41 -4597.709823  -1.89  -1.59
iter:   5 17:01:59 -4595.440315  -2.77  -1.98
iter:   6 17:03:18 -4595.093213  -3.13  -2.17
iter:   7 17:04:37 -4594.849366  -2.95  -2.23
iter:   8 17:05:55 -4594.656260  -4.05  -2.33
iter:   9 17:07:14 -4594.494522  -3.34  -2.40
iter:  10 17:08:33 -4594.405696c -3.51  -2.56
iter:  11 17:09:51 -4594.392369c -4.24  -2.83
iter:  12 17:11:10 -4594.394270c -4.65  -2.95
iter:  13 17:12:28 -4594.385750c -4.49  -2.94
iter:  14 17:13:47 -4594.384437c -5.35  -3.15
iter:  15 17:15:06 -4594.383075c -5.29  -3.21
iter:  16 17:16:24 -4594.381668c -5.09  -3.35
iter:  17 17:17:43 -4594.381206c -6.05  -3.44
iter:  18 17:19:01 -4594.381056c -5.53  -3.53
iter:  19 17:20:20 -4594.380808c -5.95  -3.75
iter:  20 17:21:38 -4594.380609c -6.67  -3.81
iter:  21 17:22:57 -4594.380479c -6.45  -4.04c
iter:  22 17:24:15 -4594.380529c -7.24  -4.20c
iter:  23 17:25:34 -4594.380570c -7.65c -4.30c

Converged after 23 iterations.

Dipole moment: (-21.381385, -38.270735, -0.017342) |e|*Ang

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

Kinetic:       +565.483299
Potential:     -580.987195
External:        +0.000000
XC:            -4577.673427
Entropy (-ST):   -0.775439
Local:           -0.815528
--------------------------
Free energy:   -4594.768290
Extrapolated:  -4594.380570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.39665    1.87766
  0   345     -0.30466    1.71898
  0   346     -0.25486    1.57606
  0   347     -0.06513    0.71593

  1   344     -0.08494    0.80931
  1   345     -0.02447    0.54153
  1   346     -0.00120    0.45464
  1   347      0.05088    0.29753


Fermi level: -0.12355

No gap

Forces in eV/Ang:
  0 Cu   -0.09595   -0.06938   -0.10838
  1 Cu    0.00190    0.03447   -0.08835
  2 Cu   -0.01223    0.00888   -0.14706
  3 Cu    0.00562    0.01318   -0.05924
  4 Cu    0.00376   -0.00360    0.03407
  5 Cu    0.00917   -0.00473    0.03016
  6 Cu   -0.00539    0.03089    0.07876
  7 Cu   -0.00410    0.03663    0.13433
  8 Cu   -0.00304    0.01665   -0.03074
  9 Cu    0.01937   -0.01975   -0.10489
 10 Cu    0.00363    0.00544    0.03292
 11 Cu   -0.07198   -0.00018    0.41564
 12 Cu    0.00882   -0.03705   -0.26688
 13 Cu   -0.00376    0.04332   -0.09983
 14 Cu    0.00121    0.00114   -0.04877
 15 Cu   -0.00815   -0.00678    0.03452
 16 Cu    0.02372    0.03232    0.07471
 17 Cu    0.09247   -0.01730    0.09479
 18 Cu   -0.02648   -0.02189    0.19101
 19 Cu    0.31785    0.36192    1.16538
 20 Cu   -0.01382   -0.01365   -0.13491
 21 Cu   -0.00144   -0.03265   -0.09957
 22 Cu   -0.00796    0.00326   -0.03721
 23 Cu   -0.00566   -0.00013   -0.04737
 24 Cu    0.00341    0.01340    0.04817
 25 Cu   -0.00553    0.00436    0.01393
 26 Cu   -0.01274   -0.01138    0.11282
 27 Cu   -0.03165   -0.01910    0.11459
 28 Cu   -0.05472   -0.00547    0.11356
 29 Cu    0.02495    0.04265   -0.11737
 30 Cu   -0.10114    0.14574    0.08441
 31 Cu    0.01794    0.09136    0.01137
 32 Cu    0.00543    0.01022   -0.13343
 33 Cu   -0.01315   -0.01192   -0.09604
 34 Cu   -0.00228    0.00075   -0.04440
 35 Cu   -0.00418   -0.00440   -0.05280
 36 Cu   -0.00151   -0.00040    0.02659
 37 Cu   -0.00043    0.00106    0.02460
 38 Cu    0.01797   -0.03095    0.10561
 39 Cu    0.01183    0.03231    0.09112
 40 Cu    0.09826   -0.04174   -0.39644
 41 Cu   -0.17416    0.15324   -0.06347
 42 Cu    0.19844   -0.07783    0.50768
 43 Cu    0.07117   -0.03845   -0.05990
 44 Cu   -0.00431    0.01559   -0.13816
 45 Cu    0.00055    0.00250   -0.04383
 46 Cu   -0.00337   -0.00893   -0.06435
 47 Cu    0.00005   -0.00777    0.02335
 48 Cu    0.01855   -0.06087    0.05250
 49 Cu    0.00477    0.06269    0.05655
 50 Cu    0.17047    0.10372   -0.92059
 51 Cu    0.00414   -0.00407    0.07606
 52 Cu    0.00755   -0.00132   -0.05524
 53 Cu   -0.02604    0.00793    0.05728
 54 Cl   -0.02342    0.05544   -0.48578
 55 Cl    0.24676   -0.20112   -0.09696
 56 Cl   -0.44891   -0.24459    0.39265
 57 Cl   -0.11765   -0.84433   -0.15990
 58 Cl   -0.66086    0.37871   -0.10515
 59 Cl   -0.03029    0.42823    0.07844
 60 Cl    0.92475    0.09382    0.04919
 61 Cl    0.05448    0.08235    0.38258
 62 Cl    0.21934   -0.17058    0.04604
 63 Cl   -0.67997   -0.35470   -0.47724
 64 Cl   -0.11014   -0.88447    0.31595
 65 Cl   -0.65950    0.38717   -0.00323
 66 Cl   -0.11209    0.52696   -0.18983
 67 Cl    0.90371    0.01284   -0.09533

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.867343    1.842154    9.875553    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.579998    0.527363   11.817876    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.194861    0.535013   11.808018    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885842    1.838107   13.694315    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575911    0.526193   15.548938    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198152    0.520221   15.552731    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.898058    1.833034   17.411543    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.573025    0.557025   19.254519    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.178397    0.520135   19.349709    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.578204    3.159539   11.806630    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573276    3.142601   15.551161    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.574364    3.152652   19.314814    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115701    1.840190    9.919254    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.792492    0.520006   11.809296    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114657    1.831440   13.697157    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802356    0.520582   15.549951    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.098270    1.830341   17.420433    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.822419    0.521191   19.374172    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.515281    1.829643    9.877839    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.538092    4.501726    9.982206    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.195393    3.149206   11.794260    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.796942    3.149314   11.822158    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498953    1.836403   13.696057    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496463    4.448794   13.700825    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192357    3.146916   15.554598    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808711    3.147194   15.548901    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506258    1.839867   17.431792    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.503388    4.454633   17.450262    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.189533    3.141323   19.358611    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.836662    3.140685   19.340147    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.882041    4.475069    9.832230    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882272    7.103622    9.974491    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.568389    5.755343   11.798490    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199917    5.745933   11.812515    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883462    4.455069   13.693427    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883165    7.068514   13.697361    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573901    5.760386   15.552945    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193470    5.763728   15.553789    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.894165    4.469095   17.431201    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.877172    7.063655   17.437719    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.590268    5.744347   19.273189    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.168348    5.810446   19.395381    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.165996    4.419309    9.941214    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.108400    7.066777    9.869624    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.797966    5.749725   11.791650    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118406    4.453093   13.692860    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114106    7.063996   13.692756    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806691    5.755977   15.545053    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.104638    4.456525   17.419287    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.108957    7.058942   17.442657    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.840487    5.791663   19.229312    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.486888    7.068180    9.902550    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503173    7.065628   13.695123    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.510409    7.054681   17.423939    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.087637    1.589179   21.036078    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.863015    1.863318   21.142307    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.647296    4.981420   20.985820    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.578103    4.695915   21.091130    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.575061    7.490336   21.228513    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.086340    6.756871   20.914295    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.189932    3.061341   21.337135    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.900859    0.154995    8.115817    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.637940    0.453960    8.023315    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.400327    3.554296    8.275487    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.335925    3.291250    8.178099    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.353247    6.076562    8.027074    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.828951    5.341195    8.289709    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.928502    1.621237    7.939543    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:27:38 -4609.782190  -1.37
iter:   2 17:28:57 -4618.346085  -1.27  -1.57
iter:   3 17:30:15 -4604.443333  -1.59  -1.59
iter:   4 17:31:33 -4596.442885  -2.47  -1.84
iter:   5 17:32:51 -4595.819722  -3.32  -2.13
iter:   6 17:34:10 -4595.555456  -3.54  -2.26
iter:   7 17:35:28 -4595.465745  -3.12  -2.35
iter:   8 17:36:46 -4595.469192c -4.56  -2.39
iter:   9 17:38:04 -4595.245137c -4.19  -2.39
iter:  10 17:39:22 -4595.257493c -3.73  -2.53
iter:  11 17:40:41 -4595.128941c -3.96  -2.52
iter:  12 17:42:00 -4595.115163c -4.14  -2.83
iter:  13 17:43:19 -4595.123339c -4.68  -3.01
iter:  14 17:44:38 -4595.109644c -4.55  -2.92
iter:  15 17:45:57 -4595.111987c -5.22  -3.27
iter:  16 17:47:16 -4595.111011c -5.83  -3.22
iter:  17 17:48:35 -4595.108024c -5.07  -3.27
iter:  18 17:49:54 -4595.106865c -5.85  -3.53
iter:  19 17:51:12 -4595.106890c -6.46  -3.71
iter:  20 17:52:31 -4595.107005c -5.59  -3.77
iter:  21 17:53:50 -4595.106726c -6.23  -4.02c
iter:  22 17:55:09 -4595.106641c -6.93  -4.19c
iter:  23 17:56:27 -4595.106630c -6.79  -4.26c
iter:  24 17:57:46 -4595.106637c -7.78c -4.38c

Converged after 24 iterations.

Dipole moment: (-15.515360, -36.093948, -0.031437) |e|*Ang

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

Kinetic:       +573.169905
Potential:     -587.226093
External:        +0.000000
XC:            -4579.843001
Entropy (-ST):   -0.767445
Local:           -0.823726
--------------------------
Free energy:   -4595.490359
Extrapolated:  -4595.106637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37544    1.88307
  0   345     -0.26920    1.69539
  0   346     -0.22710    1.57019
  0   347     -0.02944    0.67211

  1   344     -0.05627    0.79655
  1   345     -0.00811    0.58045
  1   346      0.04024    0.40274
  1   347      0.07616    0.29939


Fermi level: -0.09754

No gap

Forces in eV/Ang:
  0 Cu    0.00380   -0.03408    0.00267
  1 Cu   -0.02116    0.04849   -0.04411
  2 Cu   -0.02195   -0.00365   -0.09543
  3 Cu    0.00663    0.00674   -0.07025
  4 Cu    0.00311    0.00366    0.04360
  5 Cu   -0.00623    0.01030    0.04022
  6 Cu   -0.05637    0.04766    0.09417
  7 Cu    0.02359    0.05382   -0.06545
  8 Cu    0.17752   -0.14923   -0.34214
  9 Cu    0.04558   -0.10345    0.00594
 10 Cu    0.01242    0.00201    0.03713
 11 Cu   -0.00868   -0.02435    0.01795
 12 Cu    0.02165   -0.06967    0.13992
 13 Cu    0.02968    0.05381   -0.06107
 14 Cu    0.00432    0.00284   -0.05730
 15 Cu    0.00684    0.00823    0.04863
 16 Cu    0.07088    0.03470    0.07921
 17 Cu    0.15038   -0.08340    0.01483
 18 Cu   -0.04886    0.11482    0.18397
 19 Cu   -0.08903   -0.13149    0.52896
 20 Cu   -0.06639   -0.05081   -0.04228
 21 Cu    0.05759   -0.12654    0.01548
 22 Cu   -0.01185   -0.00207   -0.04932
 23 Cu   -0.00555   -0.00290   -0.06684
 24 Cu   -0.00024    0.00340    0.05864
 25 Cu   -0.00917   -0.00765    0.02338
 26 Cu   -0.01441   -0.00969    0.07802
 27 Cu   -0.08888   -0.05994    0.01842
 28 Cu    0.03314    0.08024    0.00105
 29 Cu    0.00018    0.11659   -0.06908
 30 Cu    0.01161    0.21523    0.15219
 31 Cu    0.02853    0.01635    0.02614
 32 Cu    0.03714    0.06547   -0.02670
 33 Cu   -0.09764    0.07282    0.04269
 34 Cu   -0.00332   -0.00302   -0.05711
 35 Cu   -0.00499   -0.00033   -0.07348
 36 Cu    0.00403   -0.00146    0.04422
 37 Cu   -0.00763   -0.00402    0.03059
 38 Cu    0.01106   -0.10926    0.04691
 39 Cu    0.04071    0.08747    0.01210
 40 Cu    0.01481    0.06717   -0.22917
 41 Cu   -0.05562    0.10531   -0.05578
 42 Cu   -0.06471    0.16840    0.36232
 43 Cu    0.15906   -0.14486    0.05212
 44 Cu    0.11155    0.14578    0.10831
 45 Cu    0.00058   -0.00028   -0.06342
 46 Cu   -0.00052    0.00228   -0.08489
 47 Cu    0.00051   -0.00666    0.04278
 48 Cu    0.08337   -0.15031   -0.04940
 49 Cu    0.08492    0.16845   -0.13508
 50 Cu   -0.16562   -0.18298   -0.32155
 51 Cu    0.17452   -0.12643    0.43087
 52 Cu    0.00388    0.00772   -0.07137
 53 Cu   -0.10603    0.09391   -0.03734
 54 Cl   -0.07234    0.12700   -0.13827
 55 Cl    0.13330   -0.08683    0.04486
 56 Cl   -0.29063   -0.32493    0.15940
 57 Cl    0.24333   -0.32631   -0.11067
 58 Cl   -0.68654    0.09180   -0.03742
 59 Cl    0.10201    0.27141    0.12260
 60 Cl    0.35697    0.16230    0.26941
 61 Cl   -0.11740    0.21447   -0.00939
 62 Cl    0.02346   -0.12941   -0.15208
 63 Cl   -0.35525   -0.39419   -0.20312
 64 Cl    0.19992   -0.48187    0.06794
 65 Cl   -0.64795    0.17279    0.01314
 66 Cl    0.14087    0.36872   -0.20844
 67 Cl    0.51282    0.14597   -0.41088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.861356    1.836360    9.849033    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.578522    0.535316   11.805099    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.192062    0.536347   11.783181    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887482    1.840212   13.681366    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576735    0.526581   15.555450    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198695    0.520524   15.558859    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893432    1.840440   17.427370    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.576410    0.569605   19.262279    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.201842    0.500021   19.316701    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.586348    3.147933   11.798332    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574978    3.143063   15.557102    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.565407    3.150769   19.366537    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.116832    1.828976    9.899075    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.793505    0.528653   11.792568    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114958    1.831453   13.686846    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802000    0.520667   15.557252    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.105435    1.836416   17.435494    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.848717    0.508804   19.399335    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.510047    1.844982    9.887834    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.534597    4.496303   10.076160    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.186343    3.142722   11.775488    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.803104    3.131332   11.818434    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496722    1.836476   13.687365    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494959    4.448176   13.689653    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192657    3.148689   15.564626    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807142    3.146881   15.551698    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.504924    1.839089   17.451738    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.490505    4.446025   17.464222    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.190809    3.151872   19.382762    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.841228    3.158273   19.338404    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.881318    4.511095    9.829127    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.888111    7.117838    9.972944    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572933    5.763808   11.783123    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.186118    5.753350   11.810823    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882861    4.455295   13.682996    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882293    7.068377   13.684928    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574326    5.760370   15.559964    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192620    5.763896   15.558594    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.898648    4.456816   17.445329    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.882253    7.075838   17.447403    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.598554    5.747639   19.227743    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.151158    5.837257   19.407645    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.172139    4.432959    9.998568    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.131272    7.045368    9.852992    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.813006    5.770028   11.795130    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118796    4.453429   13.681205    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113511    7.063387   13.677408    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806546    5.754378   15.550732    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.114968    4.434210   17.415640    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120551    7.083818   17.430833    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.824536    5.772593   19.156069    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.510455    7.051100    9.949719    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504466    7.066238   13.682542    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.495784    7.065238   17.422951    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.088769    1.584694   20.963128    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.953186    1.835696   21.130755    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.623288    4.997462   20.975614    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.579171    4.605483   21.043892    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.400159    7.531679   21.212011    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.075790    6.772509   20.884913    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.273078    3.076205   21.377465    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.907339    0.161277    8.159826    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.719207    0.426223    8.017180    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.366985    3.565763    8.301616    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.328235    3.187668    8.243373    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.183701    6.124150    8.040268    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.817785    5.366433    8.312944    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.014441    1.626656    7.892431    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:59:51 -4599.159322  -1.55
iter:   2 18:01:09 -4598.721404  -2.03  -1.90
iter:   3 18:02:28 -4596.464383  -2.71  -2.07
iter:   4 18:03:46 -4595.786187  -3.50  -2.24
iter:   5 18:05:05 -4595.752338  -3.55  -2.40
iter:   6 18:06:23 -4595.717342c -3.24  -2.43
iter:   7 18:07:41 -4595.599180c -4.12  -2.48
iter:   8 18:09:10 -4595.593810c -3.75  -2.60
iter:   9 18:10:33 -4595.507941c -4.28  -2.65
iter:  10 18:11:55 -4595.515629c -4.48  -2.97
iter:  11 18:13:27 -4595.514019c -4.71  -2.95
iter:  12 18:15:02 -4595.500592c -4.54  -2.95
iter:  13 18:16:22 -4595.500469c -5.33  -3.36
iter:  14 18:17:55 -4595.497906c -5.57  -3.42
iter:  15 18:19:28 -4595.498890c -5.06  -3.62
iter:  16 18:20:59 -4595.497902c -6.07  -3.60
iter:  17 18:22:24 -4595.497231c -6.19  -3.87
iter:  18 18:24:08 -4595.497156c -6.05  -3.99
iter:  19 18:25:31 -4595.497175c -7.04  -4.18c
iter:  20 18:27:00 -4595.497168c -7.40  -4.24c
iter:  21 18:28:31 -4595.497153c -6.85  -4.31c
iter:  22 18:30:00 -4595.497173c -6.73  -4.32c
iter:  23 18:31:25 -4595.497157c -8.11c -4.71c

Converged after 23 iterations.

Dipole moment: (-5.484388, -36.086519, -0.008408) |e|*Ang

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

Kinetic:       +576.179175
Potential:     -589.677875
External:        +0.000000
XC:            -4580.800020
Entropy (-ST):   -0.764771
Local:           -0.816051
--------------------------
Free energy:   -4595.879543
Extrapolated:  -4595.497157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.35773    1.87057
  0   345     -0.25800    1.68409
  0   346     -0.22698    1.59262
  0   347     -0.02284    0.67339

  1   344     -0.07459    0.91990
  1   345     -0.01579    0.64228
  1   346      0.03827    0.43200
  1   347      0.09366    0.27339


Fermi level: -0.09064

No gap

Forces in eV/Ang:
  0 Cu    0.08132   -0.04568    0.06813
  1 Cu   -0.01279    0.03266    0.02410
  2 Cu    0.01799    0.03293   -0.00526
  3 Cu    0.00896   -0.01379   -0.01399
  4 Cu   -0.00520    0.02598   -0.02140
  5 Cu   -0.02397    0.03577   -0.01100
  6 Cu   -0.02821    0.04591    0.03791
  7 Cu    0.07796   -0.01954   -0.02263
  8 Cu    0.17045   -0.15097   -0.30522
  9 Cu    0.04205   -0.06755    0.06449
 10 Cu    0.02257   -0.01658   -0.02837
 11 Cu   -0.00398   -0.04416   -0.35784
 12 Cu   -0.09818   -0.07284    0.38179
 13 Cu    0.01109    0.02552   -0.01285
 14 Cu    0.01233   -0.01174    0.00886
 15 Cu    0.03212    0.04332   -0.01460
 16 Cu    0.03380    0.02035    0.03866
 17 Cu    0.16529   -0.06397   -0.08344
 18 Cu    0.00965    0.01538   -0.01283
 19 Cu   -0.05297   -0.17638   -0.12204
 20 Cu   -0.09474   -0.06435    0.09566
 21 Cu    0.07179   -0.09731    0.10296
 22 Cu   -0.01837   -0.01519   -0.00916
 23 Cu   -0.00236   -0.00501   -0.04633
 24 Cu   -0.00486   -0.01689    0.00619
 25 Cu   -0.01217   -0.02265   -0.01301
 26 Cu    0.02121    0.03156    0.01790
 27 Cu   -0.09222   -0.06266   -0.11147
 28 Cu    0.10297    0.05262   -0.09436
 29 Cu   -0.00483    0.03633    0.01035
 30 Cu   -0.03109    0.19014    0.13026
 31 Cu    0.10479   -0.04116   -0.08967
 32 Cu    0.07955    0.06164    0.10297
 33 Cu   -0.09301    0.08934    0.14819
 34 Cu   -0.00749   -0.00758   -0.00870
 35 Cu   -0.01401    0.02371   -0.00370
 36 Cu    0.01747   -0.00451    0.00518
 37 Cu   -0.01545   -0.01050   -0.01432
 38 Cu    0.00120   -0.07136   -0.02624
 39 Cu    0.05264    0.06046   -0.07117
 40 Cu   -0.13314    0.06444   -0.03055
 41 Cu   -0.01531    0.09008   -0.07665
 42 Cu   -0.17733    0.09030    0.03085
 43 Cu    0.17424   -0.04983    0.04631
 44 Cu    0.10303    0.08880    0.25488
 45 Cu    0.01332   -0.00697   -0.01767
 46 Cu    0.02292    0.03890   -0.00280
 47 Cu   -0.00231   -0.00481    0.02578
 48 Cu    0.06561   -0.08414   -0.07511
 49 Cu    0.05629    0.05089   -0.15985
 50 Cu   -0.06992   -0.10780    0.10734
 51 Cu    0.07855   -0.05425    0.17598
 52 Cu   -0.00751    0.02639   -0.00471
 53 Cu   -0.08323    0.07460   -0.09369
 54 Cl    0.03013   -0.21746   -0.00715
 55 Cl   -0.04555    0.15613    0.15352
 56 Cl   -0.12600   -0.27904    0.15557
 57 Cl    0.46482    0.33010   -0.05801
 58 Cl   -0.28300    0.01313   -0.12200
 59 Cl   -0.07290   -0.09229   -0.01478
 60 Cl   -0.30279    0.14351    0.49533
 61 Cl    0.00071   -0.19124    0.09031
 62 Cl    0.04445    0.16308   -0.19103
 63 Cl   -0.08331   -0.32062   -0.14620
 64 Cl    0.37817    0.30552    0.00864
 65 Cl   -0.29955    0.00130    0.15724
 66 Cl   -0.03894   -0.05397    0.04084
 67 Cl   -0.21657    0.11530   -0.49265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.867346    1.829793    9.848295    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.577422    0.540318   11.804120    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193476    0.540327   11.775409    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888838    1.839306   13.676646    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576412    0.529427   15.554670    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.196320    0.524340   15.559104    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890755    1.846733   17.434644    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.585259    0.569104   19.268796    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.224541    0.480606   19.278626    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.593039    3.139162   11.802093    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577753    3.141376   15.555467    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.559513    3.146060   19.354141    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.105189    1.818355    9.924840    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794258    0.533379   11.786632    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116333    1.830149   13.685257    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805271    0.525271   15.557385    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.109636    1.840183   17.443111    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.872235    0.499564   19.397198    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.510600    1.849129    9.887979    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.531013    4.479700   10.089688    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.174420    3.134622   11.779802    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.811544    3.117533   11.827498    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.494219    1.834864   13.684275    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494369    4.447526   13.681901    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192195    3.147395   15.567759    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805499    3.144404   15.550934    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506934    1.842254   17.459637    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.477971    4.437614   17.457144    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.201087    3.159440   19.380209    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.842685    3.165850   19.339278    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.876635    4.539072    9.841931    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.901053    7.118229    9.962131    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.582380    5.771848   11.789099    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.173325    5.763879   11.824732    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881843    4.454549   13.679516    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.880568    7.070893   13.681614    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576306    5.759892   15.562198    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190743    5.762841   15.558222    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.900509    4.447706   17.446524    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888806    7.084514   17.443166    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.587041    5.753574   19.212479    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.144125    5.853704   19.402253    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.156853    4.443222   10.016226    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.154562    7.035830    9.852908    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.826908    5.783462   11.820891    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120364    4.452756   13.676479    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115857    7.067371   13.673410    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806277    5.753479   15.554878    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.123627    4.420790   17.407760    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.128828    7.094470   17.412940    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.815501    5.758479   19.145978    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.523311    7.042427    9.977001    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503968    7.069174   13.679004    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.484002    7.074664   17.413802    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.083979    1.563260   20.939376    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.969785    1.841316   21.142975    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.601956    4.972652   20.989695    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.618895    4.602216   21.022860    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.330595    7.553953   21.190044    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.062287    6.772412   20.874291    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.285150    3.094814   21.430715    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.903284    0.145081    8.185545    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.744788    0.434385    7.996971    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.347161    3.535776    8.292347    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.358042    3.181885    8.265375    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.111940    6.142788    8.060546    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.807133    5.370952    8.325156    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.030627    1.639095    7.836672    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:34:01 -4596.483298  -2.11
iter:   2 18:35:28 -4595.974752  -2.82  -2.26
iter:   3 18:36:48 -4595.912864  -3.64  -2.45
iter:   4 18:38:15 -4595.759508c -4.31  -2.50
iter:   5 18:39:34 -4595.740258c -3.41  -2.71
iter:   6 18:40:52 -4595.712520c -4.43  -2.90
iter:   7 18:42:27 -4595.710386c -4.44  -3.06
iter:   8 18:43:50 -4595.711162c -4.74  -3.16
iter:   9 18:45:13 -4595.705670c -5.65  -3.27
iter:  10 18:46:45 -4595.705428c -5.36  -3.45
iter:  11 18:48:11 -4595.704678c -6.03  -3.50
iter:  12 18:49:46 -4595.705239c -5.44  -3.74
iter:  13 18:51:04 -4595.704650c -6.16  -3.75
iter:  14 18:52:25 -4595.704459c -6.06  -3.95
iter:  15 18:53:52 -4595.704413c -6.45  -4.08c
iter:  16 18:55:13 -4595.704381c -7.15  -4.22c
iter:  17 18:56:43 -4595.704408c -7.32  -4.39c
iter:  18 18:58:28 -4595.704378c -7.72c -4.53c

Converged after 18 iterations.

Dipole moment: (-4.405335, -34.606137, -0.015674) |e|*Ang

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

Kinetic:       +573.152555
Potential:     -587.290759
External:        +0.000000
XC:            -4580.351588
Entropy (-ST):   -0.767734
Local:           -0.830720
--------------------------
Free energy:   -4596.088245
Extrapolated:  -4595.704378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.36743    1.86231
  0   345     -0.26928    1.67045
  0   346     -0.24488    1.59771
  0   347     -0.04208    0.68646

  1   344     -0.09947    0.96253
  1   345     -0.03125    0.63853
  1   346      0.02043    0.43717
  1   347      0.07172    0.28691


Fermi level: -0.10697

No gap

Forces in eV/Ang:
  0 Cu    0.05441   -0.01895    0.05219
  1 Cu    0.00268    0.00248    0.04205
  2 Cu    0.03813    0.02266    0.02267
  3 Cu    0.00636   -0.02091    0.02209
  4 Cu   -0.00381    0.03260   -0.04020
  5 Cu   -0.01724    0.03381   -0.02317
  6 Cu    0.00014    0.01978   -0.00102
  7 Cu    0.13392    0.01403   -0.06656
  8 Cu    0.09683   -0.03886   -0.13767
  9 Cu    0.00290    0.00365    0.03674
 10 Cu    0.01694   -0.01936   -0.04837
 11 Cu   -0.05197   -0.00144   -0.13968
 12 Cu   -0.12800    0.01893    0.10640
 13 Cu   -0.00179   -0.02339    0.01411
 14 Cu    0.01239   -0.01292    0.03609
 15 Cu    0.02700    0.04716   -0.03017
 16 Cu    0.01183   -0.00410    0.00149
 17 Cu    0.06692    0.03568   -0.02626
 18 Cu    0.02129   -0.02420   -0.08656
 19 Cu   -0.09646   -0.12877   -0.14884
 20 Cu   -0.03131   -0.00672    0.07482
 21 Cu    0.01396   -0.01424    0.08020
 22 Cu   -0.01190   -0.01041    0.01850
 23 Cu   -0.00060   -0.00796   -0.01356
 24 Cu   -0.00430   -0.02064   -0.03304
 25 Cu   -0.00617   -0.01352   -0.03398
 26 Cu    0.04521    0.02969   -0.02300
 27 Cu   -0.02095   -0.00133   -0.10165
 28 Cu    0.07468   -0.00095   -0.04670
 29 Cu    0.01075   -0.01737    0.09332
 30 Cu    0.02756    0.04982    0.05400
 31 Cu    0.13874    0.01233   -0.03038
 32 Cu    0.04913    0.03077    0.09841
 33 Cu    0.00428    0.02304    0.08394
 34 Cu   -0.00558   -0.00857    0.03112
 35 Cu   -0.01344    0.03534    0.04239
 36 Cu    0.01612   -0.00506   -0.01689
 37 Cu   -0.01178   -0.01032   -0.04185
 38 Cu   -0.01979   -0.00082   -0.03905
 39 Cu    0.02923    0.01714   -0.08195
 40 Cu   -0.11724   -0.01177    0.01810
 41 Cu    0.04744    0.01709   -0.03589
 42 Cu   -0.12026   -0.03025   -0.00456
 43 Cu    0.09219    0.04914   -0.01704
 44 Cu    0.01569   -0.00815    0.13484
 45 Cu    0.01942   -0.00761    0.02322
 46 Cu    0.02993    0.04909    0.05581
 47 Cu   -0.00329   -0.00625   -0.00046
 48 Cu    0.00260   -0.01026   -0.04983
 49 Cu    0.02083   -0.04006   -0.11678
 50 Cu   -0.10149   -0.09602    0.14486
 51 Cu    0.09220   -0.06651    0.11017
 52 Cu   -0.00656    0.02738    0.03735
 53 Cu   -0.01922    0.00426   -0.07054
 54 Cl    0.12208   -0.25522   -0.08770
 55 Cl   -0.09148    0.09503    0.07476
 56 Cl    0.01258   -0.07426    0.00514
 57 Cl    0.20205    0.24408   -0.13589
 58 Cl   -0.11499   -0.01287   -0.04817
 59 Cl   -0.12889   -0.15885   -0.05325
 60 Cl   -0.20340    0.19159    0.27692
 61 Cl    0.05766   -0.22937    0.10206
 62 Cl   -0.00257    0.07486   -0.14141
 63 Cl    0.02618   -0.08967    0.02912
 64 Cl    0.11875    0.24698    0.11714
 65 Cl   -0.13129   -0.03082    0.09941
 66 Cl   -0.12301   -0.10813    0.07578
 67 Cl   -0.13752    0.19129   -0.25986

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.872890    1.823715    9.847611    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.576405    0.544948   11.803215    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.194785    0.544010   11.768217    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890092    1.838469   13.672277    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576114    0.532062   15.553947    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194121    0.527872   15.559331    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888277    1.852557   17.441377    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.593448    0.568640   19.274827    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.245549    0.462638   19.243387    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.599231    3.131046   11.805575    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.580322    3.139815   15.553953    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.554059    3.141701   19.342668    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.094414    1.808524    9.948687    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794954    0.537752   11.781138    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117605    1.828941   13.683787    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808299    0.529533   15.557508    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113524    1.843670   17.450161    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.894001    0.491012   19.395220    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.511112    1.852967    9.888113    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.527697    4.464333   10.102208    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.163385    3.127125   11.783795    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.819355    3.104761   11.835886    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.491903    1.833372   13.681416    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493823    4.446925   13.674727    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191767    3.146197   15.570658    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803978    3.142112   15.550227    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.508794    1.845182   17.466948    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.466371    4.429830   17.450594    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.210599    3.166444   19.377847    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.844034    3.172863   19.340087    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.872302    4.564966    9.853782    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.913032    7.118591    9.952122    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.591122    5.779289   11.794630    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.161485    5.773623   11.837605    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.880900    4.453858   13.676295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.878970    7.073223   13.678548    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578140    5.759450   15.564265    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189005    5.761865   15.557878    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.902231    4.439275   17.447630    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.894871    7.092544   17.439245    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.576385    5.759066   19.198351    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.137615    5.868926   19.397263    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.142707    4.452721   10.032570    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.176117    7.027002    9.852830    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.839775    5.795895   11.844734    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121816    4.452132   13.672104    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118028    7.071059   13.669710    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806027    5.752648   15.558716    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.131641    4.408369   17.400467    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.136488    7.104328   17.396379    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.807138    5.745417   19.136639    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.535210    7.034400   10.002251    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503507    7.071890   13.675729    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.473098    7.083388   17.405335    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.079546    1.543422   20.917393    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.985147    1.846517   21.154284    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.582214    4.949691   21.002727    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.655661    4.599192   21.003393    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.266213    7.574568   21.169712    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.049790    6.772322   20.864459    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.296323    3.112038   21.479999    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.899531    0.130091    8.209349    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.768465    0.441939    7.978267    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.328813    3.508022    8.283768    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.385629    3.176533    8.285738    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.045524    6.160038    8.079315    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.797274    5.375135    8.336459    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.045607    1.650607    7.785065    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:00:44 -4596.434085  -2.19
iter:   2 19:02:11 -4595.997069  -2.87  -2.28
iter:   3 19:03:53 -4595.904688  -3.75  -2.48
iter:   4 19:05:10 -4595.811680c -4.48  -2.57
iter:   5 19:06:46 -4595.797829c -3.48  -2.74
iter:   6 19:08:25 -4595.772811c -4.50  -2.93
iter:   7 19:09:58 -4595.770608c -4.45  -3.11
iter:   8 19:11:48 -4595.771739c -4.88  -3.21
iter:   9 19:13:31 -4595.767213c -5.20  -3.31
iter:  10 19:15:13 -4595.766750c -5.74  -3.43
iter:  11 19:16:55 -4595.766277c -6.27  -3.57
iter:  12 19:18:16 -4595.766520c -5.72  -3.79
iter:  13 19:19:37 -4595.766241c -6.52  -3.86
iter:  14 19:20:55 -4595.766296c -6.10  -3.96
iter:  15 19:22:28 -4595.766077c -6.66  -4.11c
iter:  16 19:23:57 -4595.766108c -7.62c -4.38c

Converged after 16 iterations.

Dipole moment: (-4.814942, -33.228331, -0.022439) |e|*Ang

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

Kinetic:       +572.000081
Potential:     -586.418904
External:        +0.000000
XC:            -4580.131749
Entropy (-ST):   -0.771041
Local:           -0.830016
--------------------------
Free energy:   -4596.151629
Extrapolated:  -4595.766108

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37697    1.85495
  0   345     -0.28009    1.65831
  0   346     -0.26069    1.59981
  0   347     -0.06002    0.69909

  1   344     -0.12266    1.00268
  1   345     -0.04771    0.64421
  1   346      0.00329    0.44396
  1   347      0.05094    0.30101


Fermi level: -0.12212

No gap

Forces in eV/Ang:
  0 Cu    0.02890    0.00220    0.04302
  1 Cu    0.01881   -0.02827    0.06110
  2 Cu    0.05815    0.01417    0.05401
  3 Cu    0.00234   -0.02884    0.05759
  4 Cu   -0.00342    0.03918   -0.05950
  5 Cu   -0.01191    0.03218   -0.03260
  6 Cu    0.02787   -0.00836   -0.03881
  7 Cu    0.17574    0.03635   -0.10867
  8 Cu    0.02030    0.05651    0.02276
  9 Cu   -0.03777    0.06864    0.01178
 10 Cu    0.01241   -0.02367   -0.06717
 11 Cu   -0.07077    0.04409    0.03964
 12 Cu   -0.11839    0.11341   -0.11633
 13 Cu   -0.01728   -0.07487    0.04521
 14 Cu    0.01412   -0.01597    0.06157
 15 Cu    0.02441    0.05081   -0.04712
 16 Cu   -0.00872   -0.03122   -0.03491
 17 Cu   -0.04206    0.13341   -0.00115
 18 Cu    0.02236   -0.05964   -0.14469
 19 Cu   -0.12996   -0.08023   -0.16953
 20 Cu    0.02991    0.04480    0.05452
 21 Cu   -0.03940    0.06142    0.05669
 22 Cu   -0.00562   -0.00651    0.04462
 23 Cu   -0.00007   -0.01093    0.01504
 24 Cu   -0.00560   -0.02581   -0.07056
 25 Cu    0.00010   -0.00596   -0.05332
 26 Cu    0.06947    0.03009   -0.06610
 27 Cu    0.04648    0.05468   -0.09170
 28 Cu    0.04667   -0.04787   -0.00589
 29 Cu    0.01592   -0.06925    0.15936
 30 Cu    0.07215   -0.08727   -0.01070
 31 Cu    0.16343    0.05752    0.02211
 32 Cu    0.01398    0.00397    0.09448
 33 Cu    0.09417   -0.03545    0.02332
 34 Cu   -0.00405   -0.00993    0.06763
 35 Cu   -0.01270    0.04905    0.08939
 36 Cu    0.01620   -0.00533   -0.03741
 37 Cu   -0.00934   -0.00806   -0.06658
 38 Cu   -0.04165    0.06473   -0.05188
 39 Cu    0.00422   -0.02124   -0.09310
 40 Cu   -0.10078   -0.08098    0.05968
 41 Cu    0.10070   -0.05394   -0.00545
 42 Cu   -0.06773   -0.13858   -0.03055
 43 Cu    0.01067    0.14429   -0.05602
 44 Cu   -0.05972   -0.09178    0.02209
 45 Cu    0.02740   -0.01036    0.06106
 46 Cu    0.04068    0.06311    0.11493
 47 Cu   -0.00432   -0.00658   -0.02366
 48 Cu   -0.05378    0.05685   -0.02478
 49 Cu   -0.00292   -0.12212   -0.08676
 50 Cu   -0.12271   -0.07745    0.17275
 51 Cu    0.09688   -0.08012    0.04497
 52 Cu   -0.00806    0.03070    0.07556
 53 Cu    0.04022   -0.05775   -0.04886
 54 Cl    0.17722   -0.26393   -0.12952
 55 Cl   -0.14047    0.06366    0.01696
 56 Cl    0.16742    0.09258   -0.10522
 57 Cl   -0.05715    0.15238   -0.18593
 58 Cl    0.05829   -0.03515    0.01811
 59 Cl   -0.19375   -0.21122   -0.08078
 60 Cl   -0.11977    0.23179    0.12520
 61 Cl    0.08872   -0.24901    0.10224
 62 Cl   -0.04429    0.02418   -0.11108
 63 Cl    0.15471    0.09157    0.15912
 64 Cl   -0.12953    0.18272    0.18268
 65 Cl    0.03810   -0.05355    0.05938
 66 Cl   -0.20818   -0.15294    0.10008
 67 Cl   -0.08275    0.25006   -0.11553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.877047    1.821262    9.851007    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.577800    0.544164   11.808263    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.200827    0.546710   11.769963    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890809    1.835434   13.675912    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575705    0.536834   15.548164    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192243    0.532267   15.556513    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.889817    1.854119   17.440689    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.613726    0.572731   19.265857    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.255209    0.461710   19.232392    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.597801    3.134523   11.807284    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582490    3.136987   15.547111    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.545143    3.144491   19.343796    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.079362    1.816043    9.945107    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.793613    0.532271   11.782920    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.119460    1.826969   13.688908    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811712    0.535997   15.553261    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114497    1.842058   17.449843    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.898376    0.500935   19.395224    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.513077    1.848566    9.875900    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.515933    4.453586   10.100360    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.162294    3.128760   11.789616    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.818303    3.105857   11.843755    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.490471    1.832246   13.684483    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493568    4.445618   13.673293    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191092    3.143330   15.565139    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803406    3.140762   15.544855    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.516176    1.849048   17.463704    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.466529    4.432284   17.439964    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.218260    3.164297   19.377159    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.846198    3.169054   19.355208    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.877310    4.566996    9.857774    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.933456    7.124938    9.951148    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.595622    5.782530   11.804968    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.166460    5.773589   11.843842    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.880164    4.452636   13.681450    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.877126    7.078847   13.685796    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580366    5.758760   15.561555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187472    5.760728   15.551414    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.898754    4.442114   17.443667    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897580    7.093732   17.429233    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.563497    5.752994   19.196047    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.144010    5.870220   19.394502    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.132347    4.442353   10.039964    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.185563    7.037552    9.846959    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.838488    5.791558   11.854456    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.125028    4.450914   13.676213    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.122770    7.078514   13.679175    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805512    5.751627   15.557930    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129469    4.408836   17.395653    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.139077    7.096532   17.381969    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.792936    5.733516   19.142726    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.549440    7.023204   10.017217    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502622    7.075874   13.681528    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.472869    7.081057   17.397789    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.096932    1.510421   20.893641    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.979174    1.853727   21.159291    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.588381    4.948212   21.000492    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.663708    4.609041   20.977289    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.242553    7.579308   21.164487    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.026980    6.753980   20.854230    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.291558    3.142083   21.511810    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.908526    0.100681    8.229866    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.773996    0.445853    7.960704    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.331940    3.503382    8.291719    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.383224    3.187262    8.312650    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.019555    6.162756    8.091646    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.773431    5.365560    8.347812    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.047187    1.679991    7.752915    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:26:27 -4596.308754  -2.44
iter:   2 19:27:50 -4596.042081  -3.10  -2.40
iter:   3 19:29:28 -4595.918822  -4.13  -2.54
iter:   4 19:30:46 -4595.907714c -4.68  -2.77
iter:   5 19:32:03 -4595.892129c -3.42  -2.82
iter:   6 19:33:38 -4595.873956c -4.73  -3.05
iter:   7 19:35:14 -4595.871834c -5.12  -3.24
iter:   8 19:36:32 -4595.870283c -5.24  -3.34
iter:   9 19:38:08 -4595.870735c -5.53  -3.44
iter:  10 19:39:31 -4595.869539c -5.99  -3.47
iter:  11 19:40:53 -4595.869402c -6.66  -3.84
iter:  12 19:42:21 -4595.869298c -5.82  -3.89
iter:  13 19:44:14 -4595.869329c -6.90  -4.07c
iter:  14 19:45:31 -4595.869284c -6.81  -4.17c
iter:  15 19:47:06 -4595.869298c -6.83  -4.33c
iter:  16 19:48:36 -4595.869246c -7.35  -4.42c
iter:  17 19:49:59 -4595.869306c -7.41c -4.46c

Converged after 17 iterations.

Dipole moment: (-4.194896, -30.861082, -0.030688) |e|*Ang

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

Kinetic:       +572.850664
Potential:     -587.148569
External:        +0.000000
XC:            -4580.388758
Entropy (-ST):   -0.771720
Local:           -0.796783
--------------------------
Free energy:   -4596.255166
Extrapolated:  -4595.869306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37664    1.84615
  0   345     -0.28093    1.64338
  0   346     -0.26586    1.59704
  0   347     -0.07303    0.73116

  1   344     -0.13421    1.03028
  1   345     -0.06179    0.67985
  1   346     -0.00145    0.43956
  1   347      0.04718    0.29526


Fermi level: -0.12815

No gap

Forces in eV/Ang:
  0 Cu    0.00016   -0.01681    0.06140
  1 Cu    0.01692   -0.00140    0.03751
  2 Cu    0.04641   -0.00306    0.05257
  3 Cu    0.00084   -0.00722    0.01577
  4 Cu    0.00909    0.01503   -0.01833
  5 Cu    0.00443    0.01104    0.00209
  6 Cu    0.04257    0.01321   -0.06087
  7 Cu    0.03259   -0.03384   -0.05076
  8 Cu    0.09982   -0.03082   -0.09142
  9 Cu   -0.03173    0.04187    0.02067
 10 Cu   -0.00164   -0.00478   -0.01930
 11 Cu   -0.06162    0.02429    0.08114
 12 Cu   -0.08895    0.05269   -0.09896
 13 Cu    0.01002   -0.02882    0.02133
 14 Cu    0.00273    0.00478    0.01414
 15 Cu    0.00435    0.02731   -0.01402
 16 Cu    0.00245   -0.00144   -0.02833
 17 Cu   -0.02614    0.08073    0.00642
 18 Cu    0.00973   -0.06232   -0.11181
 19 Cu   -0.08133   -0.05753   -0.06083
 20 Cu    0.02605    0.02476    0.03917
 21 Cu   -0.05326    0.02847    0.03164
 22 Cu    0.00598    0.00612    0.02632
 23 Cu    0.00427   -0.00268    0.03670
 24 Cu   -0.00064   -0.00425   -0.03760
 25 Cu    0.00966    0.01107   -0.03928
 26 Cu    0.05149    0.01189   -0.06086
 27 Cu    0.03642    0.02744   -0.05531
 28 Cu    0.02263   -0.03226   -0.03792
 29 Cu    0.02233   -0.05543    0.11967
 30 Cu    0.02063   -0.06484    0.02207
 31 Cu    0.09217    0.02690    0.02631
 32 Cu   -0.00859   -0.00760    0.02857
 33 Cu    0.06430   -0.03654    0.02862
 34 Cu    0.00507   -0.00110    0.03702
 35 Cu    0.00844    0.01659    0.05826
 36 Cu    0.00699   -0.00706   -0.03230
 37 Cu    0.00126   -0.00460   -0.05108
 38 Cu   -0.02626    0.04802   -0.03985
 39 Cu   -0.01162   -0.02859   -0.02788
 40 Cu   -0.06235   -0.00113    0.00773
 41 Cu    0.04061   -0.03276   -0.03144
 42 Cu   -0.06002   -0.01870    0.00988
 43 Cu    0.01088    0.09006   -0.05200
 44 Cu   -0.02050   -0.07777    0.00083
 45 Cu    0.01231    0.00697    0.04793
 46 Cu    0.00408    0.01660    0.08097
 47 Cu   -0.00350   -0.00461   -0.04831
 48 Cu   -0.06606    0.03008   -0.00812
 49 Cu   -0.02029   -0.09049   -0.01406
 50 Cu   -0.07324   -0.03120    0.03513
 51 Cu    0.12228   -0.07205    0.07332
 52 Cu    0.01185    0.00628    0.05065
 53 Cu    0.05678   -0.05662   -0.04104
 54 Cl   -0.05335   -0.08707    0.04190
 55 Cl   -0.11111   -0.00013    0.01538
 56 Cl    0.07763    0.07221   -0.03025
 57 Cl   -0.03965    0.01629   -0.17809
 58 Cl    0.11635    0.03267   -0.07173
 59 Cl   -0.06659   -0.07299   -0.04323
 60 Cl   -0.02743    0.16524    0.05766
 61 Cl   -0.02311   -0.10728    0.04034
 62 Cl   -0.05325   -0.01547   -0.09721
 63 Cl    0.07486    0.05830    0.09177
 64 Cl   -0.06134    0.08016    0.13527
 65 Cl    0.08503   -0.01256    0.09362
 66 Cl   -0.10325   -0.05945    0.07909
 67 Cl   -0.05325    0.18756   -0.09010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881447    1.818666    9.854601    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.579277    0.543334   11.813607    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207222    0.549567   11.771810    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.891568    1.832221   13.679759    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575273    0.541884   15.542042    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190256    0.536919   15.553530    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.891447    1.855773   17.439960    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.635187    0.577062   19.256363    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.265434    0.460727   19.220756    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.596287    3.138204   11.809092    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.584784    3.133993   15.539868    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.535707    3.147444   19.344990    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.063431    1.824002    9.941318    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.792193    0.526471   11.784806    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121424    1.824881   13.694328    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.815324    0.542838   15.548765    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.115526    1.840351   17.449506    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.903007    0.511438   19.395228    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.515156    1.843909    9.862974    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.503482    4.442210   10.098404    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.161138    3.130489   11.795777    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.817190    3.107017   11.852084    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.488956    1.831054   13.687728    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493298    4.444235   13.671775    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190377    3.140295   15.559298    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.802800    3.139332   15.539169    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.523988    1.853140   17.460270    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.466697    4.434881   17.428713    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.226368    3.162024   19.376430    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.848488    3.165022   19.371213    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.882611    4.569144    9.862000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.955073    7.131656    9.950116    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.600385    5.785961   11.815911    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.171725    5.773553   11.850443    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879386    4.451342   13.686906    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.875173    7.084799   13.693468    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582723    5.758030   15.558687    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185849    5.759525   15.544572    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.895075    4.445119   17.439473    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.900447    7.094991   17.418636    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.549856    5.746566   19.193607    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.150779    5.871589   19.391578    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.121383    4.431379   10.047790    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.195560    7.048718    9.840746    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.837126    5.786967   11.864747    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.128427    4.449624   13.680562    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.127790    7.086404   13.689193    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804966    5.750548   15.557098    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.127170    4.409329   17.390559    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.141817    7.088280   17.366719    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.777903    5.720919   19.149168    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.564501    7.011353   10.033058    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501685    7.080091   13.687665    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.472627    7.078590   17.389802    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.115332    1.475493   20.868501    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.972851    1.861358   21.164591    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.594909    4.946647   20.998126    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.672225    4.619465   20.949661    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.217510    7.584326   21.158957    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.002838    6.734567   20.843403    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.286515    3.173884   21.545479    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.918046    0.069554    8.251582    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.779850    0.449994    7.942115    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.335250    3.498472    8.300134    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.380679    3.198619    8.341134    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.992068    6.165633    8.104698    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.748194    5.355426    8.359828    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.048859    1.711092    7.718887    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:52:08 -4596.377429  -2.39
iter:   2 19:53:31 -4596.089935  -3.08  -2.39
iter:   3 19:55:06 -4595.962483  -4.10  -2.53
iter:   4 19:56:56 -4595.947410c -4.67  -2.74
iter:   5 19:58:35 -4595.930769c -3.37  -2.80
iter:   6 20:00:00 -4595.911492c -4.70  -3.04
iter:   7 20:01:18 -4595.908948c -5.07  -3.22
iter:   8 20:02:41 -4595.907457c -5.23  -3.32
iter:   9 20:03:58 -4595.907748c -5.35  -3.38
iter:  10 20:05:26 -4595.906321c -5.96  -3.44
iter:  11 20:06:53 -4595.906229c -6.54  -3.80
iter:  12 20:08:44 -4595.906042c -5.71  -3.87
iter:  13 20:10:37 -4595.906120c -6.78  -4.03c
iter:  14 20:12:30 -4595.906063c -6.03  -4.17c
iter:  15 20:14:06 -4595.906068c -7.27  -4.44c
iter:  16 20:15:39 -4595.906003c -7.13  -4.49c
iter:  17 20:17:09 -4595.906059c -6.84  -4.58c
iter:  18 20:18:34 -4595.906055c -7.88c -4.70c

Converged after 18 iterations.

Dipole moment: (-3.615440, -28.016645, -0.038860) |e|*Ang

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

Kinetic:       +574.530585
Potential:     -588.504106
External:        +0.000000
XC:            -4580.746000
Entropy (-ST):   -0.772372
Local:           -0.800349
--------------------------
Free energy:   -4596.292241
Extrapolated:  -4595.906055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37841    1.83625
  0   345     -0.28374    1.62624
  0   346     -0.27393    1.59550
  0   347     -0.08983    0.76984

  1   344     -0.14908    1.06185
  1   345     -0.07941    0.72116
  1   346     -0.00785    0.43223
  1   347      0.04074    0.29001


Fermi level: -0.13670

No gap

Forces in eV/Ang:
  0 Cu   -0.02557   -0.03763    0.07687
  1 Cu    0.01639    0.02564    0.02025
  2 Cu    0.03687   -0.01755    0.05246
  3 Cu   -0.00039    0.01409   -0.02879
  4 Cu    0.02294   -0.00729    0.02664
  5 Cu    0.01908   -0.00868    0.03701
  6 Cu    0.05927    0.03922   -0.08899
  7 Cu   -0.11579   -0.10128   -0.00733
  8 Cu    0.20348   -0.12747   -0.23343
  9 Cu   -0.02277    0.01409    0.03377
 10 Cu   -0.01443    0.01218    0.02926
 11 Cu   -0.05120   -0.00037    0.12280
 12 Cu   -0.06397   -0.01719   -0.08484
 13 Cu    0.03919    0.01631    0.00065
 14 Cu   -0.00803    0.02590   -0.03586
 15 Cu   -0.01468    0.00769    0.02217
 16 Cu    0.01515    0.02657   -0.02433
 17 Cu   -0.01113    0.03035    0.01229
 18 Cu   -0.00449   -0.06978   -0.08933
 19 Cu   -0.03701   -0.03873    0.05902
 20 Cu    0.02115    0.00379    0.03110
 21 Cu   -0.06966   -0.00608    0.01570
 22 Cu    0.01724    0.01966    0.00483
 23 Cu    0.00685    0.00389    0.05906
 24 Cu    0.00424    0.01619   -0.00369
 25 Cu    0.01888    0.02773   -0.02358
 26 Cu    0.03596   -0.00386   -0.05705
 27 Cu    0.02445    0.00064   -0.02490
 28 Cu    0.00014   -0.01839   -0.06731
 29 Cu    0.03240   -0.04546    0.08747
 30 Cu   -0.02776   -0.03925    0.05520
 31 Cu    0.01716   -0.00196    0.03585
 32 Cu   -0.02720   -0.01767   -0.03170
 33 Cu    0.03345   -0.03591    0.03808
 34 Cu    0.01499    0.00680    0.00814
 35 Cu    0.03085   -0.01391    0.02476
 36 Cu   -0.00007   -0.01072   -0.03026
 37 Cu    0.01171   -0.00166   -0.03807
 38 Cu   -0.00967    0.03118   -0.02974
 39 Cu   -0.02450   -0.03326    0.03298
 40 Cu   -0.03247    0.08159   -0.04814
 41 Cu   -0.01465   -0.00828   -0.06175
 42 Cu   -0.06042    0.10615    0.05429
 43 Cu    0.00786    0.04205   -0.04778
 44 Cu    0.02107   -0.06629   -0.01148
 45 Cu   -0.00169    0.02217    0.03686
 46 Cu   -0.03176   -0.02722    0.04867
 47 Cu   -0.00372   -0.00282   -0.07426
 48 Cu   -0.08067    0.00132    0.00344
 49 Cu   -0.03610   -0.05700    0.05336
 50 Cu   -0.02965    0.00818   -0.11912
 51 Cu    0.15777   -0.06366    0.11130
 52 Cu    0.03017   -0.01718    0.02806
 53 Cu    0.07212   -0.05499   -0.03737
 54 Cl   -0.25793    0.10030    0.24842
 55 Cl   -0.08096   -0.07089    0.02739
 56 Cl   -0.04549    0.04444    0.06911
 57 Cl   -0.03296   -0.12755   -0.15254
 58 Cl    0.19720    0.09410   -0.14529
 59 Cl    0.08546    0.07532    0.01674
 60 Cl    0.06106    0.09615   -0.02136
 61 Cl   -0.10485    0.04094   -0.05333
 62 Cl   -0.06679   -0.06136   -0.09108
 63 Cl   -0.03378    0.02039    0.00284
 64 Cl    0.00385   -0.02441    0.07165
 65 Cl    0.15236    0.01923    0.10750
 66 Cl    0.02444    0.03516    0.03219
 67 Cl   -0.02101    0.12543   -0.05020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.882245    1.813984    9.868363    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.581648    0.544830   11.819875    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.214630    0.549105   11.780539    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.891786    1.831582   13.680112    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577234    0.543975   15.540889    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190924    0.538717   15.555166    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.898072    1.860090   17.429752    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.635730    0.568656   19.247362    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.290011    0.448901   19.191694    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.592352    3.142144   11.814595    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.584521    3.133495   15.538347    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.526741    3.149113   19.350415    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.048494    1.827850    9.935248    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.795577    0.524146   11.787646    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121739    1.826333   13.694580    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.815992    0.547507   15.548021    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.117599    1.841526   17.445758    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.902188    0.521454   19.392855    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.515828    1.833642    9.847995    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.491378    4.430675   10.095696    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.163314    3.132320   11.804387    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.809352    3.108248   11.858893    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.490021    1.832327   13.690709    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493977    4.443898   13.677640    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190369    3.139987   15.554851    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804461    3.141278   15.533509    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.532008    1.855009   17.450665    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.470220    4.437077   17.418243    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.231034    3.158219   19.365738    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.852104    3.157045   19.387881    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.883498    4.563349    9.872307    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.968466    7.133576    9.954272    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.600011    5.785655   11.820724    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.179057    5.769623   11.858462    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.880504    4.451220   13.691656    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.877218    7.086789   13.701189    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584003    5.756545   15.553582    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186155    5.758619   15.536586    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.891340    4.450357   17.432834    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.899324    7.091655   17.414765    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.538101    5.751278   19.190669    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.155249    5.868568   19.381082    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.107704    4.435673   10.054257    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.200364    7.060701    9.835732    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.837474    5.776500   11.869851    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.130124    4.451053   13.687641    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.127536    7.088253   13.700933    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804319    5.749818   15.548923    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.117324    4.411192   17.388114    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.139133    7.076337   17.363556    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.766285    5.714928   19.147570    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.587620    6.999114   10.051961    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504030    7.080743   13.694895    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.480579    7.071253   17.381426    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.099636    1.468761   20.888184    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.948605    1.861079   21.172419    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.593521    4.943698   21.006910    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.676714    4.620977   20.924882    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.240477    7.591033   21.144327    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.000566    6.733192   20.845671    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.282890    3.201418   21.559746    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.910706    0.058539    8.251273    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.763787    0.447924    7.921573    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.334201    3.491666    8.299688    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.382980    3.210740    8.355263    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.009144    6.164246    8.120233    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.739722    5.355023    8.362965    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.042514    1.742425    7.696596    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:20:53 -4597.238876  -2.30
iter:   2 20:22:21 -4596.288224  -2.65  -2.18
iter:   3 20:23:59 -4596.034758  -3.91  -2.43
iter:   4 20:25:23 -4596.002277c -4.70  -2.67
iter:   5 20:26:53 -4595.969546c -3.65  -2.79
iter:   6 20:28:14 -4595.969375c -4.38  -3.07
iter:   7 20:29:36 -4595.962619c -4.80  -3.07
iter:   8 20:31:03 -4595.957261c -5.54  -3.22
iter:   9 20:32:38 -4595.957940c -5.12  -3.43
iter:  10 20:34:05 -4595.957540c -6.26  -3.37
iter:  11 20:35:38 -4595.955906c -5.95  -3.42
iter:  12 20:37:12 -4595.955862c -6.29  -3.84
iter:  13 20:38:43 -4595.955829c -6.59  -3.97
iter:  14 20:40:23 -4595.955936c -6.22  -4.06c
iter:  15 20:41:52 -4595.955776c -7.35  -4.23c
iter:  16 20:43:18 -4595.955798c -8.01c -4.40c

Converged after 16 iterations.

Dipole moment: (-3.590866, -27.311224, -0.042648) |e|*Ang

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

Kinetic:       +572.911780
Potential:     -587.228077
External:        +0.000000
XC:            -4580.435120
Entropy (-ST):   -0.773020
Local:           -0.817871
--------------------------
Free energy:   -4596.342308
Extrapolated:  -4595.955798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.39759    1.83227
  0   345     -0.30317    1.61902
  0   346     -0.29374    1.58907
  0   347     -0.11563    0.78893

  1   344     -0.16956    1.05528
  1   345     -0.10383    0.73332
  1   346     -0.02777    0.42592
  1   347      0.02431    0.27695


Fermi level: -0.15849

No gap

Forces in eV/Ang:
  0 Cu   -0.04852   -0.05849    0.04086
  1 Cu    0.01568    0.01442   -0.00605
  2 Cu    0.03377   -0.02020    0.03470
  3 Cu    0.00012    0.01950   -0.02756
  4 Cu    0.01854   -0.01749    0.04716
  5 Cu    0.02814   -0.01378    0.03626
  6 Cu    0.02880    0.01338   -0.01885
  7 Cu    0.00031   -0.00787   -0.03843
  8 Cu   -0.04284    0.05711    0.07379
  9 Cu   -0.02743    0.00216    0.01523
 10 Cu   -0.01459    0.01778    0.04235
 11 Cu   -0.00096   -0.04792    0.11399
 12 Cu   -0.00820   -0.02971   -0.09130
 13 Cu    0.03849    0.03003   -0.00984
 14 Cu   -0.00602    0.02256   -0.04045
 15 Cu   -0.01122   -0.01836    0.04156
 16 Cu    0.02889    0.03364   -0.00370
 17 Cu    0.00930    0.00163    0.05078
 18 Cu   -0.03474   -0.05222   -0.08343
 19 Cu    0.00709   -0.01480    0.07402
 20 Cu   -0.00104   -0.02400    0.00987
 21 Cu   -0.04466   -0.02738   -0.01736
 22 Cu    0.01394    0.00715    0.00162
 23 Cu    0.00519    0.00204    0.04414
 24 Cu    0.00722    0.02347    0.01339
 25 Cu    0.01871    0.01848   -0.00397
 26 Cu    0.03288    0.00629   -0.03668
 27 Cu   -0.00783   -0.03102    0.00137
 28 Cu   -0.02664   -0.06749   -0.02017
 29 Cu    0.00513   -0.01670    0.08465
 30 Cu   -0.04931   -0.02929    0.05585
 31 Cu    0.02429    0.00861    0.07675
 32 Cu   -0.01669    0.00049   -0.04031
 33 Cu   -0.00382   -0.01338    0.02742
 34 Cu    0.00750    0.00458   -0.02061
 35 Cu    0.02472   -0.01889   -0.02020
 36 Cu   -0.00810   -0.00182    0.00227
 37 Cu    0.01092    0.00770    0.00342
 38 Cu   -0.00931    0.01073   -0.00523
 39 Cu   -0.01844   -0.01320    0.02932
 40 Cu   -0.00793    0.08532   -0.05169
 41 Cu   -0.02374   -0.02854   -0.04002
 42 Cu   -0.02397    0.10527    0.04856
 43 Cu    0.02742    0.01167   -0.06939
 44 Cu    0.04239   -0.03686    0.02092
 45 Cu   -0.00285    0.01372   -0.00155
 46 Cu   -0.02226   -0.03508   -0.00949
 47 Cu    0.00407   -0.00011   -0.05106
 48 Cu   -0.04329   -0.02549    0.01515
 49 Cu    0.01374   -0.03539   -0.00632
 50 Cu    0.00459    0.01175   -0.04827
 51 Cu    0.02903    0.03920   -0.05611
 52 Cu    0.02970   -0.01465   -0.00958
 53 Cu    0.01684   -0.02021   -0.03308
 54 Cl   -0.07842    0.02550   -0.10673
 55 Cl    0.04286   -0.06100   -0.00922
 56 Cl   -0.04603    0.08123    0.01405
 57 Cl   -0.00391   -0.10364   -0.15960
 58 Cl   -0.01224    0.02638   -0.07381
 59 Cl    0.09787    0.08079   -0.03982
 60 Cl   -0.00939    0.00736   -0.03959
 61 Cl   -0.02522    0.07313    0.11290
 62 Cl    0.03325   -0.06207   -0.06336
 63 Cl   -0.05792    0.02185    0.01203
 64 Cl   -0.00542   -0.08995    0.10500
 65 Cl    0.02240    0.03202    0.06175
 66 Cl    0.05613    0.05924    0.04651
 67 Cl   -0.03907    0.04079   -0.01620

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.877535    1.802019    9.878522    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.585198    0.548796   11.822631    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.224791    0.547687   11.787376    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.892431    1.833121   13.675984    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580759    0.544459   15.545077    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194349    0.539389   15.560542    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.905780    1.866325   17.422769    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.640875    0.564221   19.237099    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.307199    0.443876   19.173966    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.587595    3.144034   11.819463    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.583408    3.134657   15.541441    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.517689    3.144233   19.371849    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.033428    1.825913    9.919324    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.802154    0.526552   11.786013    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121697    1.829486   13.689735    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.815919    0.550016   15.552225    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.123445    1.847068   17.445116    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.908804    0.528006   19.401126    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.512290    1.820909    9.824418    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.482529    4.418260   10.110859    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.162364    3.129509   11.810644    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.799854    3.103023   11.863109    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.491653    1.833695   13.692367    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494763    4.443556   13.684894    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191133    3.142206   15.553669    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807391    3.144347   15.528272    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.542906    1.858182   17.442236    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.469222    4.433547   17.410496    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.233452    3.148621   19.359547    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.856273    3.151040   19.412585    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.878049    4.562805    9.885088    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.986049    7.139001    9.964054    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.599956    5.787528   11.819586    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.181878    5.766904   11.869303    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881877    4.451488   13.691961    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.880976    7.087100   13.703855    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584528    5.755163   15.550668    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187172    5.758704   15.530753    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.887799    4.453912   17.428885    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897907    7.089881   17.414846    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.526549    5.764241   19.175851    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.153517    5.868492   19.371101    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.093877    4.450572   10.071770    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.213000    7.069409    9.819161    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.845227    5.767121   11.879947    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.131719    4.453456   13.691377    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.125673    7.086894   13.707585    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804208    5.748858   15.537879    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.106758    4.406259   17.386593    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.141047    7.065536   17.356009    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.755695    5.708405   19.133195    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.611824    6.991758   10.064730    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.509150    7.080443   13.698192    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.485598    7.065103   17.369643    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.085740    1.454695   20.871856    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.952416    1.853200   21.176462    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.586164    4.956445   21.011894    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.684443    4.604252   20.876281    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.221688    7.605962   21.120561    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.001806    6.735498   20.832191    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.282824    3.227991   21.582142    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.908932    0.048757    8.279040    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.775586    0.438995    7.895943    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.325120    3.493955    8.309067    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.384706    3.202646    8.394343    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.990492    6.174050    8.145093    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.731033    5.357703    8.381876    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.037309    1.773287    7.663779    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:45:29 -4596.166820  -2.40
iter:   2 20:47:35 -4596.082117  -3.52  -2.58
iter:   3 20:49:00 -4596.056566c -4.21  -2.69
iter:   4 20:50:31 -4596.031882c -4.54  -2.74
iter:   5 20:51:50 -4596.015249c -3.51  -2.84
iter:   6 20:53:29 -4595.997412c -4.58  -3.09
iter:   7 20:54:59 -4595.996972c -4.99  -3.32
iter:   8 20:56:31 -4595.996728c -5.12  -3.37
iter:   9 20:57:52 -4595.996494c -5.98  -3.66
iter:  10 20:59:21 -4595.995945c -6.16  -3.75
iter:  11 21:00:52 -4595.996000c -5.57  -3.79
iter:  12 21:02:10 -4595.995974c -6.31  -3.96
iter:  13 21:03:38 -4595.995776c -5.99  -4.05c
iter:  14 21:05:06 -4595.995699c -6.71  -4.27c
iter:  15 21:06:37 -4595.995738c -7.64c -4.37c

Converged after 15 iterations.

Dipole moment: (-4.338373, -26.844271, -0.047775) |e|*Ang

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

Kinetic:       +576.276203
Potential:     -589.941983
External:        +0.000000
XC:            -4581.175485
Entropy (-ST):   -0.772559
Local:           -0.768194
--------------------------
Free energy:   -4596.382018
Extrapolated:  -4595.995738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.39704    1.82180
  0   345     -0.30275    1.59856
  0   346     -0.29917    1.58696
  0   347     -0.13458    0.85115

  1   344     -0.18409    1.09730
  1   345     -0.11994    0.78048
  1   346     -0.03323    0.42383
  1   347      0.02594    0.25907


Fermi level: -0.16457

No gap

Forces in eV/Ang:
  0 Cu   -0.01817   -0.04746    0.06831
  1 Cu    0.02429   -0.00480    0.00275
  2 Cu    0.03559   -0.02951    0.00831
  3 Cu    0.00035    0.00743    0.01601
  4 Cu    0.00371   -0.00727    0.02093
  5 Cu    0.02409   -0.00401    0.00334
  6 Cu    0.00792   -0.00860    0.01992
  7 Cu    0.02564    0.00549   -0.12864
  8 Cu   -0.09916    0.08897    0.11210
  9 Cu   -0.03893    0.00376   -0.00352
 10 Cu   -0.00293    0.01271    0.01739
 11 Cu   -0.01889   -0.06604    0.01357
 12 Cu   -0.02616   -0.02318   -0.03153
 13 Cu    0.01893    0.01625   -0.01086
 14 Cu    0.00196    0.00230    0.00095
 15 Cu    0.01648   -0.02461    0.01380
 16 Cu    0.02637    0.01587    0.02108
 17 Cu   -0.01223    0.00692   -0.02886
 18 Cu   -0.05940   -0.02375   -0.05994
 19 Cu    0.01628    0.00703    0.04381
 20 Cu   -0.02158   -0.04289    0.00629
 21 Cu   -0.00982   -0.03099   -0.03518
 22 Cu    0.00737   -0.01397    0.02388
 23 Cu    0.00138   -0.00776    0.01547
 24 Cu    0.00225    0.01359    0.00091
 25 Cu    0.01461   -0.00131   -0.00213
 26 Cu    0.02993   -0.00445    0.00455
 27 Cu   -0.02454   -0.03809    0.00658
 28 Cu    0.00095   -0.06814   -0.04166
 29 Cu   -0.02230    0.02473    0.04987
 30 Cu   -0.04086   -0.02030    0.07149
 31 Cu   -0.00381   -0.03104    0.11467
 32 Cu    0.00197    0.02830   -0.00503
 33 Cu    0.00230    0.00782    0.00477
 34 Cu   -0.00789   -0.00067   -0.01418
 35 Cu    0.00261   -0.00049   -0.02444
 36 Cu   -0.00360   -0.00052    0.01072
 37 Cu   -0.00051    0.01062    0.02294
 38 Cu   -0.02088   -0.00422    0.00788
 39 Cu   -0.00044    0.01398   -0.00134
 40 Cu    0.00831    0.03032   -0.05085
 41 Cu   -0.00016   -0.03654   -0.05420
 42 Cu    0.01459    0.03526    0.04023
 43 Cu    0.02283    0.01599   -0.01209
 44 Cu    0.00530    0.00602    0.03900
 45 Cu    0.00768   -0.00936   -0.01789
 46 Cu    0.02069   -0.01036   -0.03099
 47 Cu    0.01011   -0.00520   -0.00924
 48 Cu   -0.00439   -0.02725    0.03051
 49 Cu    0.01083    0.00250   -0.03856
 50 Cu    0.01612    0.01514    0.04544
 51 Cu    0.00857    0.02904   -0.03134
 52 Cu    0.01510    0.00371   -0.02036
 53 Cu   -0.00955    0.00275   -0.01057
 54 Cl    0.02268    0.04243   -0.07749
 55 Cl   -0.07130   -0.01738    0.02017
 56 Cl    0.00293    0.08781   -0.00110
 57 Cl    0.03016    0.01216   -0.10709
 58 Cl    0.01812   -0.09414    0.03903
 59 Cl    0.04451    0.02061   -0.04029
 60 Cl   -0.00865   -0.01188   -0.01880
 61 Cl   -0.01256    0.12243    0.02882
 62 Cl   -0.05228   -0.04293   -0.08772
 63 Cl   -0.03859    0.00303   -0.01316
 64 Cl   -0.00908   -0.00864    0.06256
 65 Cl    0.08579   -0.02647    0.00773
 66 Cl    0.03766    0.03351    0.00684
 67 Cl    0.00786    0.02170   -0.00714

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.871202    1.785306    9.902173    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.592189    0.550924   11.827511    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.239664    0.541566   11.798383    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.892814    1.835376   13.675849    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.584642    0.543838   15.551316    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200942    0.539324   15.565671    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.915044    1.870254   17.416076    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.647108    0.558365   19.207254    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.309794    0.452027   19.172775    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.576376    3.147905   11.824797    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581619    3.137556   15.546303    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.506900    3.131397   19.389716    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.015422    1.822861    9.900873    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.811165    0.529780   11.785326    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121818    1.832964   13.686357    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.818045    0.549014   15.557375    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.131909    1.853638   17.445255    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.908870    0.537442   19.401250    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.501083    1.804101    9.793610    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.474753    4.407116   10.121865    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.160315    3.122257   11.819539    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.788050    3.096315   11.862605    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.494690    1.833266   13.698383    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495927    4.442231   13.695664    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192112    3.146003   15.551318    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812523    3.147357   15.522587    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.557531    1.860153   17.431972    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.467200    4.426584   17.402520    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.235645    3.129276   19.344080    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.856789    3.146667   19.443126    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.868333    4.553951    9.908283    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.000742    7.137914    9.990644    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.599005    5.791978   11.819379    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.187483    5.763943   11.879932    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882276    4.451657   13.691842    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885190    7.087289   13.704848    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584472    5.753672   15.548276    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188242    5.760181   15.527525    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.880787    4.458436   17.424244    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.895590    7.088410   17.413766    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.516310    5.780379   19.160105    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.154707    5.859285   19.351934    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.081785    4.468751   10.088421    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.224514    7.082719    9.804829    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.850950    5.756289   11.893192    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.134214    4.454497   13.694298    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.126683    7.084120   13.711975    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805482    5.747378   15.525080    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.094217    4.400719   17.389867    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.142410    7.052777   17.345611    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.747811    5.705583   19.133682    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.635856    6.988848   10.071180    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.516056    7.080459   13.700295    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.491674    7.057831   17.357319    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.071928    1.452550   20.860735    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.931476    1.845135   21.184715    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.582370    4.977584   21.018018    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.693613    4.598045   20.821320    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.232290    7.601562   21.106074    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.012518    6.741233   20.820305    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.275663    3.251353   21.592829    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.901562    0.059793    8.298559    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.764516    0.425692    7.859330    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.314698    3.494006    8.312252    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.384728    3.203384    8.430303    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.009515    6.173364    8.167053    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.731532    5.364633    8.394556    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.027627    1.807233    7.638472    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:08:59 -4596.512061  -2.32
iter:   2 21:10:28 -4596.691559  -2.97  -2.41
iter:   3 21:12:08 -4596.209434  -3.45  -2.32
iter:   4 21:13:58 -4596.068110  -4.52  -2.54
iter:   5 21:15:24 -4596.100290c -3.66  -2.82
iter:   6 21:16:52 -4596.038595c -4.54  -2.77
iter:   7 21:18:16 -4596.032347c -4.98  -3.16
iter:   8 21:19:39 -4596.037677c -5.18  -3.27
iter:   9 21:20:59 -4596.031298c -5.17  -3.20
iter:  10 21:22:29 -4596.030246c -5.76  -3.49
iter:  11 21:24:26 -4596.030521c -5.54  -3.52
iter:  12 21:25:56 -4596.029580c -6.63  -3.75
iter:  13 21:27:15 -4596.030076c -5.93  -3.87
iter:  14 21:28:37 -4596.029663c -6.84  -4.05c
iter:  15 21:30:04 -4596.029951c -6.64  -4.30c
iter:  16 21:31:31 -4596.029655c -7.09  -4.23c
iter:  17 21:32:51 -4596.029651c -8.09c -4.52c

Converged after 17 iterations.

Dipole moment: (-5.384151, -28.088621, -0.046564) |e|*Ang

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

Kinetic:       +578.155262
Potential:     -591.432648
External:        +0.000000
XC:            -4581.596053
Entropy (-ST):   -0.771050
Local:           -0.770687
--------------------------
Free energy:   -4596.415176
Extrapolated:  -4596.029651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.41238    1.81415
  0   345     -0.31921    1.58719
  0   346     -0.31509    1.57351
  0   347     -0.16528    0.90400

  1   344     -0.21169    1.13493
  1   345     -0.14771    0.81790
  1   346     -0.05169    0.41883
  1   347      0.01540    0.23853


Fermi level: -0.18454

No gap

Forces in eV/Ang:
  0 Cu    0.00117   -0.01180    0.04351
  1 Cu    0.02617   -0.01104    0.03144
  2 Cu    0.02361   -0.02274   -0.02563
  3 Cu   -0.00519   -0.01036    0.04332
  4 Cu   -0.00679    0.01265   -0.01240
  5 Cu    0.00800    0.00894   -0.02406
  6 Cu   -0.00190   -0.01289    0.01502
  7 Cu   -0.00162   -0.02552   -0.04515
  8 Cu   -0.07199    0.02802    0.04749
  9 Cu   -0.02818   -0.01260   -0.00952
 10 Cu    0.01388   -0.00455   -0.00427
 11 Cu   -0.02916   -0.05950   -0.05540
 12 Cu   -0.03688   -0.02707    0.00966
 13 Cu   -0.00863    0.01582   -0.00616
 14 Cu    0.01306   -0.02582    0.03479
 15 Cu    0.04715   -0.01733   -0.02084
 16 Cu    0.00024    0.00013    0.01984
 17 Cu    0.01886    0.00314   -0.02084
 18 Cu   -0.07491    0.02325   -0.05591
 19 Cu    0.01271    0.02683   -0.02114
 20 Cu   -0.03591   -0.04518   -0.00988
 21 Cu    0.02118   -0.03180   -0.03442
 22 Cu    0.00390   -0.03284    0.02492
 23 Cu   -0.01027   -0.01980   -0.03908
 24 Cu   -0.01203   -0.00885    0.00755
 25 Cu    0.01104   -0.03255    0.01639
 26 Cu    0.00632   -0.02796    0.05551
 27 Cu   -0.01976   -0.01603    0.04127
 28 Cu    0.02123   -0.02776   -0.03541
 29 Cu   -0.05158    0.05499    0.03984
 30 Cu    0.00555   -0.01161    0.04648
 31 Cu   -0.01416   -0.05342    0.07004
 32 Cu    0.01758    0.04411    0.04204
 33 Cu    0.01041    0.01099   -0.00876
 34 Cu   -0.01965   -0.00145   -0.01285
 35 Cu   -0.00835    0.01884   -0.02323
 36 Cu    0.00960   -0.00312    0.01531
 37 Cu   -0.01824    0.01039    0.03258
 38 Cu   -0.02046   -0.03278    0.01377
 39 Cu    0.01680    0.03623   -0.04352
 40 Cu    0.02617   -0.04105   -0.05217
 41 Cu    0.02750   -0.00439   -0.05772
 42 Cu    0.03741   -0.03578    0.01576
 43 Cu    0.03623   -0.00040   -0.01605
 44 Cu   -0.04044    0.04927    0.02828
 45 Cu    0.01689   -0.03040   -0.03796
 46 Cu    0.06022    0.01742   -0.04130
 47 Cu    0.01116   -0.00956    0.04783
 48 Cu    0.02516   -0.01500    0.04161
 49 Cu   -0.03840    0.07041   -0.00372
 50 Cu    0.02095    0.02568    0.04936
 51 Cu   -0.03714    0.01396   -0.04502
 52 Cu   -0.00841    0.02619   -0.01965
 53 Cu   -0.00408    0.00985    0.02442
 54 Cl   -0.00721    0.04904   -0.06180
 55 Cl   -0.02593    0.06273    0.00211
 56 Cl    0.05030    0.05876    0.02577
 57 Cl    0.04827    0.02023   -0.06330
 58 Cl   -0.03645   -0.07035   -0.00397
 59 Cl   -0.00317   -0.01303   -0.01689
 60 Cl   -0.01779   -0.02890   -0.02855
 61 Cl    0.00358    0.12025    0.07230
 62 Cl    0.02739    0.00787   -0.06979
 63 Cl    0.01604    0.00142    0.02357
 64 Cl   -0.01208    0.03189    0.04540
 65 Cl    0.01039   -0.02002   -0.01101
 66 Cl   -0.01208    0.00540    0.00998
 67 Cl   -0.00299   -0.02717    0.01296

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.866637    1.772133    9.923280    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.600337    0.551718   11.835150    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.253046    0.534725   11.802449    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.892395    1.835644   13.680423    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.586750    0.545226   15.554128    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.206412    0.540497   15.566653    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.921913    1.872334   17.412059    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.649175    0.549398   19.184031    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.307413    0.457175   19.171889    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.565500    3.148578   11.827631    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582191    3.138837   15.549386    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.494874    3.115504   19.397507    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.997342    1.816706    9.888247    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.816490    0.534518   11.783708    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.123563    1.832172   13.687841    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.825441    0.546633   15.558376    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.137664    1.858594   17.447621    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.912907    0.544265   19.400580    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.484068    1.795253    9.764235    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.470621    4.402465   10.129449    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.154348    3.111694   11.824248    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.782057    3.087214   11.858504    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497385    1.829044   13.705220    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495331    4.438789   13.697972    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191145    3.147424   15.551048    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.817564    3.145371   15.520691    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.568484    1.857779   17.432058    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.463526    4.420048   17.402524    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.240064    3.113381   19.329167    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.851158    3.150318   19.470432    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.862538    4.547281    9.929997    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.009922    7.130991   10.016380    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.600526    5.800504   11.824255    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192731    5.762884   11.886816    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.880247    4.451718   13.690025    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887438    7.089794   13.702849    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.585871    5.752046   15.548236    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186626    5.762392   15.528795    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.873576    4.457222   17.422661    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.896091    7.091900   17.407781    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.512137    5.786801   19.140842    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.158370    5.854013   19.331188    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.077331    4.477800   10.103746    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.238181    7.091579    9.791078    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.850174    5.754866   11.905610    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.138101    4.451619   13.691662    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.134689    7.084355   13.710319    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807616    5.745062   15.521955    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.088056    4.394729   17.397144    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.137557    7.053300   17.339265    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.744400    5.706707   19.135266    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.649874    6.987081   10.072124    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.519896    7.083770   13.699578    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.496262    7.053495   17.351605    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.056943    1.457189   20.846330    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.917562    1.847055   21.190211    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.584893    4.999521   21.027194    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.706055    4.591708   20.772434    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.230981    7.594286   21.090848    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.019451    6.744431   20.809567    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.270696    3.265734   21.598218    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.896433    0.081133    8.323921    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.764666    0.417231    7.824647    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.308724    3.494621    8.318619    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.383554    3.205426    8.463951    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.018416    6.172835    8.183304    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.729003    5.370488    8.406519    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.021168    1.828466    7.620152    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:35:31 -4596.261736  -2.51
iter:   2 21:36:58 -4596.812734  -3.19  -2.56
iter:   3 21:38:21 -4596.104708  -3.57  -2.29
iter:   4 21:39:43 -4596.085018  -4.28  -2.81
iter:   5 21:41:17 -4596.102073c -4.20  -2.93
iter:   6 21:42:36 -4596.057910c -4.61  -2.86
iter:   7 21:44:01 -4596.057628c -5.27  -3.25
iter:   8 21:45:27 -4596.059948c -5.48  -3.28
iter:   9 21:46:54 -4596.057260c -6.00  -3.31
iter:  10 21:48:27 -4596.056140c -5.21  -3.44
iter:  11 21:50:06 -4596.055494c -6.13  -3.53
iter:  12 21:51:27 -4596.055649c -5.81  -3.88
iter:  13 21:52:56 -4596.055505c -6.18  -4.00
iter:  14 21:54:33 -4596.055499c -6.87  -4.17c
iter:  15 21:56:11 -4596.055374c -6.64  -4.36c
iter:  16 21:57:45 -4596.055466c -7.07  -4.47c
iter:  17 21:59:17 -4596.055433c -7.89c -4.55c

Converged after 17 iterations.

Dipole moment: (-6.871537, -29.870104, -0.049652) |e|*Ang

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

Kinetic:       +580.486312
Potential:     -593.297263
External:        +0.000000
XC:            -4582.104769
Entropy (-ST):   -0.769075
Local:           -0.755176
--------------------------
Free energy:   -4596.439970
Extrapolated:  -4596.055433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.42144    1.80627
  0   345     -0.33153    1.58284
  0   346     -0.32485    1.56034
  0   347     -0.18754    0.94686

  1   344     -0.23342    1.17439
  1   345     -0.17029    0.86142
  1   346     -0.06489    0.41735
  1   347      0.00737    0.22698


Fermi level: -0.19818

No gap

Forces in eV/Ang:
  0 Cu    0.00625    0.02299    0.02853
  1 Cu    0.01091   -0.01472    0.04028
  2 Cu    0.00486   -0.00563   -0.04395
  3 Cu    0.00069   -0.00986    0.03437
  4 Cu    0.00482    0.01401   -0.02233
  5 Cu   -0.00317    0.00372   -0.03635
  6 Cu   -0.01452   -0.02882   -0.00064
  7 Cu   -0.00796   -0.03191    0.02282
  8 Cu   -0.03805   -0.01378    0.02933
  9 Cu   -0.00254   -0.02952    0.00486
 10 Cu    0.01099   -0.00758   -0.01469
 11 Cu   -0.03394   -0.04356   -0.07842
 12 Cu   -0.04710   -0.04056    0.03329
 13 Cu   -0.02150    0.01103   -0.00201
 14 Cu    0.01121   -0.02453    0.03168
 15 Cu    0.03208   -0.00790   -0.02495
 16 Cu   -0.02438   -0.01442    0.00145
 17 Cu    0.00243    0.00418   -0.01174
 18 Cu   -0.05639    0.04676   -0.03950
 19 Cu    0.00648    0.02540   -0.02773
 20 Cu   -0.01894   -0.02463   -0.01426
 21 Cu    0.01639   -0.01151   -0.01002
 22 Cu    0.00166   -0.01925    0.00761
 23 Cu   -0.01199   -0.02563   -0.04490
 24 Cu   -0.00072   -0.01207    0.00837
 25 Cu   -0.00416   -0.02937    0.02676
 26 Cu   -0.00364   -0.02512    0.05285
 27 Cu    0.00084    0.00383    0.03821
 28 Cu    0.01932    0.01034   -0.01347
 29 Cu   -0.04709    0.07188    0.01705
 30 Cu    0.03953   -0.00412    0.02802
 31 Cu   -0.01920   -0.05137    0.01369
 32 Cu    0.00679    0.02219    0.04934
 33 Cu    0.01148   -0.00086   -0.00567
 34 Cu   -0.00946   -0.00277   -0.00516
 35 Cu    0.00503    0.01464   -0.00878
 36 Cu   -0.00203   -0.00082    0.01961
 37 Cu   -0.00990   -0.00253    0.01375
 38 Cu   -0.00185   -0.03857   -0.00468
 39 Cu    0.00523    0.02467   -0.05693
 40 Cu    0.02053   -0.05193   -0.02134
 41 Cu    0.06025   -0.00061   -0.03910
 42 Cu    0.02136   -0.04454    0.00842
 43 Cu    0.01752   -0.00666   -0.00889
 44 Cu   -0.04206    0.04254   -0.00431
 45 Cu   -0.00200   -0.02604   -0.02655
 46 Cu    0.04426    0.01424   -0.01039
 47 Cu    0.00698   -0.01553    0.04648
 48 Cu    0.01973    0.00539    0.01716
 49 Cu   -0.02598    0.07146    0.00644
 50 Cu    0.01622    0.02035    0.04476
 51 Cu   -0.03307   -0.00742   -0.02399
 52 Cu   -0.00946    0.01571    0.01356
 53 Cu   -0.00373    0.01325    0.01771
 54 Cl   -0.00729    0.01849   -0.03736
 55 Cl   -0.04009    0.06552   -0.00732
 56 Cl    0.05589    0.05209    0.03498
 57 Cl    0.04744    0.01778   -0.01995
 58 Cl   -0.04384   -0.03777    0.01128
 59 Cl   -0.00056   -0.01005   -0.01662
 60 Cl    0.00813   -0.02343   -0.04499
 61 Cl    0.01399    0.09932    0.05224
 62 Cl    0.03309    0.01496   -0.05988
 63 Cl    0.04764   -0.01435    0.01771
 64 Cl   -0.01775    0.06645    0.00599
 65 Cl    0.00314   -0.00504   -0.03223
 66 Cl   -0.02893    0.01537    0.00422
 67 Cl    0.00809   -0.04161    0.02863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.862509    1.765287    9.944502    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.608022    0.550206   11.846301    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.263601    0.528064   11.799610    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.892255    1.835306   13.687967    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.589833    0.547220   15.554614    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.210871    0.540809   15.562850    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.925102    1.869004   17.408277    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.647222    0.537400   19.169797    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.297142    0.460950   19.180235    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556622    3.144322   11.830889    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.583429    3.139535   15.551129    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.481856    3.095833   19.393379    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.978308    1.804513    9.882232    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.818185    0.540722   11.782056    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.126062    1.828873   13.692125    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.834604    0.542438   15.556905    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.138474    1.860700   17.449046    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.914351    0.549332   19.398834    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.462114    1.794988    9.736408    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.470236    4.404230   10.133158    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.147886    3.099898   11.825256    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.778636    3.078772   11.852781    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500180    1.823686   13.711057    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493315    4.432481   13.694663    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190954    3.147682   15.552797    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.820941    3.140387   15.523906    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.576024    1.852045   17.438929    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.461398    4.415139   17.409227    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.244423    3.101843   19.315601    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.839835    3.164047   19.492949    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.862847    4.539958    9.951317    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.011505    7.117355   10.039546    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.601202    5.809161   11.833057    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198150    5.761173   11.890749    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.877847    4.451550   13.687153    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.891013    7.092536   13.699141    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.585724    5.750838   15.551554    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184717    5.763728   15.532247    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.868311    4.450737   17.420579    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.895980    7.097202   17.396520    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.513491    5.786515   19.123463    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.169810    5.848205   19.309303    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.077865    4.481371   10.116400    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.249307    7.096697    9.779356    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.844126    5.759063   11.912420    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.139762    4.446174   13.685726    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.145747    7.084677   13.707049    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810373    5.740998   15.525014    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.085190    4.391163   17.405764    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.130538    7.063716   17.337127    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.746313    5.712542   19.142136    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.654484    6.986727   10.066234    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.522296    7.087377   13.701029    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499718    7.051915   17.349945    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.041840    1.468103   20.832037    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.899699    1.855646   21.192455    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.593675    5.026003   21.040048    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.720747    4.587310   20.733890    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.229580    7.581831   21.082404    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.030475    6.749713   20.799964    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.268497    3.269444   21.589107    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.893162    0.117894    8.348374    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.766799    0.410854    7.790402    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.310052    3.493299    8.323886    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.379570    3.215120    8.487135    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.033387    6.171162    8.189256    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.727518    5.380416    8.414304    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.016551    1.835589    7.615804    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:01:43 -4596.429823  -2.50
iter:   2 22:03:12 -4597.621385  -2.90  -2.41
iter:   3 22:04:34 -4596.152556  -3.25  -2.16
iter:   4 22:05:59 -4596.116123  -4.75  -2.75
iter:   5 22:07:31 -4596.114352c -4.33  -2.85
iter:   6 22:09:03 -4596.102137c -4.11  -2.89
iter:   7 22:10:31 -4596.098145c -4.88  -2.94
iter:   8 22:12:01 -4596.082592c -4.92  -2.98
iter:   9 22:13:25 -4596.080846c -5.85  -3.40
iter:  10 22:14:41 -4596.081441c -5.05  -3.49
iter:  11 22:16:04 -4596.080493c -6.11  -3.50
iter:  12 22:17:28 -4596.080705c -6.15  -3.77
iter:  13 22:18:50 -4596.080509c -5.81  -3.93
iter:  14 22:20:12 -4596.080234c -6.32  -4.06c
iter:  15 22:21:34 -4596.080416c -7.24  -4.07c
iter:  16 22:23:13 -4596.080261c -7.02  -4.31c
iter:  17 22:24:40 -4596.080323c -7.58c -4.42c

Converged after 17 iterations.

Dipole moment: (-8.700674, -32.554294, -0.052767) |e|*Ang

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

Kinetic:       +582.220932
Potential:     -594.669917
External:        +0.000000
XC:            -4582.500522
Entropy (-ST):   -0.766874
Local:           -0.747380
--------------------------
Free energy:   -4596.463760
Extrapolated:  -4596.080323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.42675    1.80014
  0   345     -0.34082    1.58457
  0   346     -0.33066    1.55013
  0   347     -0.20079    0.96922

  1   344     -0.24936    1.20895
  1   345     -0.18656    0.89840
  1   346     -0.07360    0.41715
  1   347      0.00198    0.22029


Fermi level: -0.20695

No gap

Forces in eV/Ang:
  0 Cu   -0.01052    0.05440    0.01251
  1 Cu   -0.01052   -0.02165    0.01542
  2 Cu   -0.00822    0.00759   -0.03327
  3 Cu    0.01956    0.00005    0.00931
  4 Cu    0.01630    0.00229   -0.02263
  5 Cu   -0.00335   -0.00586   -0.02531
  6 Cu   -0.01828   -0.03583   -0.00997
  7 Cu   -0.02648   -0.03507    0.06967
  8 Cu    0.02160   -0.05046   -0.01489
  9 Cu    0.01314   -0.03377    0.01340
 10 Cu   -0.00406    0.00091   -0.01741
 11 Cu   -0.01476    0.00965   -0.05770
 12 Cu   -0.02257   -0.01888    0.02010
 13 Cu   -0.02812   -0.00395    0.00233
 14 Cu   -0.00365   -0.00155    0.01447
 15 Cu   -0.00705    0.00952   -0.01734
 16 Cu   -0.03602   -0.02098   -0.01576
 17 Cu   -0.00723    0.00499    0.01470
 18 Cu   -0.01703    0.02993   -0.01254
 19 Cu    0.00053    0.01001   -0.01040
 20 Cu    0.01737    0.00255   -0.00384
 21 Cu   -0.00092    0.01539    0.01378
 22 Cu   -0.00310    0.00807   -0.01440
 23 Cu   -0.00105   -0.01814   -0.00943
 24 Cu    0.02195   -0.00641    0.00336
 25 Cu   -0.02259   -0.00093    0.01903
 26 Cu   -0.01514   -0.00847    0.01937
 27 Cu    0.03048    0.01324    0.00347
 28 Cu   -0.00170    0.04244    0.01117
 29 Cu   -0.02092    0.05499    0.00173
 30 Cu    0.04416   -0.00161   -0.00585
 31 Cu    0.00222   -0.02345   -0.04535
 32 Cu   -0.01629   -0.01876    0.02606
 33 Cu    0.01372   -0.01170    0.01157
 34 Cu    0.00611   -0.00321    0.01755
 35 Cu    0.01753   -0.00939    0.02406
 36 Cu   -0.01699   -0.00513    0.00610
 37 Cu    0.01223   -0.02436   -0.01850
 38 Cu    0.01459   -0.02843   -0.01837
 39 Cu   -0.00671   -0.00998   -0.02386
 40 Cu    0.01614   -0.03111    0.00141
 41 Cu    0.05355   -0.00675   -0.00045
 42 Cu   -0.00968   -0.03025    0.00931
 43 Cu   -0.00050    0.00012   -0.01865
 44 Cu   -0.01207    0.01150   -0.02346
 45 Cu   -0.03141   -0.00268    0.00920
 46 Cu   -0.00541   -0.00599    0.02643
 47 Cu   -0.00456   -0.02313    0.01319
 48 Cu   -0.00003    0.02152   -0.01616
 49 Cu   -0.00121    0.02947    0.02018
 50 Cu    0.01028    0.01052    0.00730
 51 Cu   -0.01327   -0.02663    0.01081
 52 Cu    0.01050   -0.01904    0.04422
 53 Cu    0.00825    0.00741   -0.01084
 54 Cl   -0.05345   -0.02967    0.01752
 55 Cl   -0.05841    0.02353   -0.00435
 56 Cl   -0.00892    0.05867    0.03808
 57 Cl    0.02913   -0.01526   -0.05103
 58 Cl   -0.02603    0.01479   -0.02679
 59 Cl    0.04016    0.00421   -0.01499
 60 Cl    0.06226    0.00491   -0.01654
 61 Cl   -0.01345    0.02669    0.03641
 62 Cl    0.01487   -0.01534   -0.07377
 63 Cl   -0.00452    0.01097   -0.00113
 64 Cl   -0.02837    0.07150    0.01814
 65 Cl    0.03966    0.01411   -0.00940
 66 Cl   -0.02134    0.00713    0.00612
 67 Cl    0.05086   -0.02342   -0.00658

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.855214    1.760598    9.975030    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.616467    0.546323   11.861392    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.278479    0.520961   11.795052    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.895405    1.835307   13.696982    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.596372    0.550010   15.553038    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.216732    0.540971   15.556839    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.928529    1.862327   17.401566    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.645720    0.518861   19.155499    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.293410    0.458534   19.182091    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.546089    3.136181   11.837824    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.583884    3.140936   15.551078    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.462326    3.073973   19.386094    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.948572    1.789304    9.873850    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.818404    0.547006   11.780249    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.128272    1.826198   13.697989    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.843981    0.540354   15.554004    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.137170    1.861909   17.448823    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.917160    0.558668   19.399930    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.434087    1.793432    9.695822    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.466093    4.402140   10.140737    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.142623    3.085814   11.829172    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.771797    3.069685   11.849932    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.503139    1.819112   13.716812    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491503    4.422954   13.692819    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194215    3.147781   15.553957    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.822459    3.135984   15.527441    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.586691    1.846174   17.445724    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.462517    4.409697   17.412553    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.250439    3.090640   19.298830    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.825789    3.184451   19.527269    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.866803    4.531450    9.979889    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.021368    7.100918   10.063900    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.600150    5.817315   11.846863    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207337    5.757424   11.901113    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876249    4.450806   13.687289    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.898071    7.094601   13.699970    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583509    5.748161   15.554699    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184683    5.761697   15.531291    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.862520    4.441094   17.414370    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.895020    7.101219   17.380493    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.512442    5.786229   19.099107    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.189296    5.839812   19.280857    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.071587    4.485391   10.138364    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.266739    7.106633    9.758970    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.838743    5.761983   11.922466    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.138024    4.440528   13.682231    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.156974    7.084246   13.709547    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812729    5.732801   15.526246    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.078729    4.388096   17.412296    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.124176    7.074447   17.332453    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.745253    5.717036   19.148661    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.666844    6.979744   10.067204    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.528454    7.088676   13.709815    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.505825    7.049346   17.341566    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.015897    1.468999   20.812174    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.868303    1.866173   21.197600    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.598548    5.066753   21.061279    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.745884    4.578504   20.664917    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.219037    7.572020   21.062602    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.047894    6.755465   20.782816    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.273454    3.285810   21.588513    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.886639    0.157517    8.389403    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.770961    0.398329    7.730279    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.305226    3.492374    8.330731    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.372626    3.235296    8.530094    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.051696    6.172962    8.203727    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.719765    5.392688    8.429036    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.017950    1.854007    7.594707    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:27:01 -4596.779114  -2.22
iter:   2 22:28:42 -4598.139387  -2.70  -2.32
iter:   3 22:30:21 -4596.246308  -3.06  -2.10
iter:   4 22:31:51 -4596.171464  -4.44  -2.61
iter:   5 22:33:33 -4596.207741c -3.74  -2.72
iter:   6 22:35:05 -4596.144360c -4.69  -2.67
iter:   7 22:36:29 -4596.104722c -4.08  -2.85
iter:   8 22:37:55 -4596.102716c -4.85  -2.99
iter:   9 22:39:23 -4596.096833c -5.18  -3.10
iter:  10 22:40:38 -4596.094656c -5.93  -3.31
iter:  11 22:41:53 -4596.094302c -4.99  -3.39
iter:  12 22:43:08 -4596.095472c -5.83  -3.59
iter:  13 22:44:23 -4596.094057c -6.04  -3.69
iter:  14 22:45:37 -4596.094225c -6.37  -3.85
iter:  15 22:46:53 -4596.094494c -6.13  -3.97
iter:  16 22:48:08 -4596.094059c -6.51  -4.20c
iter:  17 22:49:24 -4596.094171c -7.68c -4.27c

Converged after 17 iterations.

Dipole moment: (-10.964820, -35.185211, -0.053568) |e|*Ang

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

Kinetic:       +585.352599
Potential:     -597.180796
External:        +0.000000
XC:            -4583.167999
Entropy (-ST):   -0.762144
Local:           -0.716903
--------------------------
Free energy:   -4596.475243
Extrapolated:  -4596.094171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.44152    1.78835
  0   345     -0.36261    1.58663
  0   346     -0.34529    1.52693
  0   347     -0.23158    1.01736

  1   344     -0.28653    1.28408
  1   345     -0.22187    0.96878
  1   346     -0.09246    0.40963
  1   347     -0.01460    0.21147


Fermi level: -0.22811

No gap

Forces in eV/Ang:
  0 Cu   -0.01333    0.06718   -0.01391
  1 Cu   -0.02984   -0.03872    0.00498
  2 Cu   -0.03510    0.01702   -0.01186
  3 Cu    0.02053    0.00057   -0.02574
  4 Cu    0.00688   -0.01040   -0.01127
  5 Cu    0.00077   -0.00813   -0.00018
  6 Cu   -0.02365   -0.04256   -0.00559
  7 Cu   -0.02927   -0.00705    0.04776
  8 Cu    0.03766   -0.03735   -0.01999
  9 Cu    0.03339   -0.02130    0.03178
 10 Cu   -0.01573   -0.00521   -0.00818
 11 Cu   -0.01171    0.03751   -0.02709
 12 Cu    0.00297    0.00287   -0.01588
 13 Cu   -0.01659   -0.04591    0.01953
 14 Cu   -0.01463    0.00948   -0.00979
 15 Cu   -0.04020    0.01949   -0.00607
 16 Cu   -0.02967   -0.03856   -0.03420
 17 Cu   -0.03269    0.02812    0.01712
 18 Cu    0.02357   -0.00107   -0.01007
 19 Cu   -0.00066   -0.01055   -0.00236
 20 Cu    0.04107    0.03370    0.00867
 21 Cu   -0.00533    0.03521    0.03811
 22 Cu   -0.00219    0.01597   -0.03340
 23 Cu    0.00790   -0.00488    0.01316
 24 Cu    0.01967   -0.01614    0.01145
 25 Cu   -0.02499    0.00704    0.00772
 26 Cu   -0.04237    0.01443   -0.00665
 27 Cu    0.04446    0.01949   -0.01923
 28 Cu   -0.01480    0.02894    0.03366
 29 Cu    0.01199    0.01820    0.01365
 30 Cu    0.02596    0.01104   -0.01361
 31 Cu   -0.00133    0.01912   -0.04039
 32 Cu   -0.01543   -0.05021   -0.00684
 33 Cu   -0.00650   -0.00933    0.02664
 34 Cu    0.00489   -0.00877    0.01854
 35 Cu    0.01006   -0.02451    0.03297
 36 Cu   -0.01604   -0.00114   -0.00126
 37 Cu    0.01791   -0.03230   -0.01736
 38 Cu    0.04144   -0.01136   -0.03375
 39 Cu    0.00286   -0.03882    0.01344
 40 Cu    0.00954    0.00223    0.00875
 41 Cu    0.04218    0.00725    0.00017
 42 Cu   -0.02858    0.00079    0.01389
 43 Cu   -0.03076    0.01611   -0.02565
 44 Cu    0.01696   -0.01076   -0.01736
 45 Cu   -0.03705    0.01329    0.02699
 46 Cu   -0.04475   -0.01453    0.03639
 47 Cu   -0.00948   -0.01062   -0.00637
 48 Cu   -0.00943    0.02331   -0.04236
 49 Cu    0.02778   -0.01586    0.01626
 50 Cu    0.01488    0.00245   -0.01654
 51 Cu   -0.00356   -0.00731    0.02261
 52 Cu    0.02091   -0.03685    0.03469
 53 Cu    0.00429    0.00363   -0.01881
 54 Cl   -0.02239   -0.05743    0.04724
 55 Cl   -0.03305    0.05644   -0.03016
 56 Cl    0.00638    0.05164    0.07188
 57 Cl    0.00700   -0.05617    0.02455
 58 Cl   -0.04292    0.03966    0.05470
 59 Cl    0.03080   -0.00797    0.00704
 60 Cl    0.05967    0.01140   -0.06061
 61 Cl    0.04786    0.00581   -0.01737
 62 Cl    0.01457   -0.00975   -0.03663
 63 Cl    0.00908   -0.02291   -0.03893
 64 Cl   -0.05703    0.04423   -0.02621
 65 Cl    0.01487    0.03096   -0.06635
 66 Cl   -0.01239    0.02798   -0.00544
 67 Cl    0.06178   -0.02595    0.02759

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.853623    1.769521    9.974331    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.613712    0.541319   11.862787    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.274538    0.522128   11.791213    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.897819    1.835143   13.696408    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.597233    0.549183   15.550846    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.216783    0.539914   15.554817    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.924698    1.855928   17.402011    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.641241    0.516860   19.162181    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.292349    0.455425   19.184935    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.549223    3.132111   11.840424    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582651    3.140465   15.549702    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.461420    3.076000   19.377595    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.949165    1.787736    9.875043    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.815093    0.543324   11.781927    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.127095    1.826105   13.698750    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.841223    0.541321   15.552175    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.132609    1.857248   17.445789    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.913726    0.560395   19.401212    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.433343    1.796566    9.695180    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.467785    4.403926   10.138296    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.146096    3.087713   11.828595    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.772733    3.072867   11.852056    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502872    1.819864   13.713607    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491812    4.421273   13.691977    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196561    3.145842   15.555794    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.819395    3.135456   15.530187    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.581232    1.845954   17.448328    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.467185    4.411576   17.413441    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.248881    3.094741   19.302163    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.823916    3.190716   19.527060    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.871304    4.531921    9.978415    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.018573    7.099511   10.059980    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.598355    5.813022   11.848018    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207003    5.756669   11.902507    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876306    4.449879   13.688875    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.899286    7.092197   13.702461    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.581406    5.747964   15.555823    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186301    5.758187   15.530862    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.866696    4.437437   17.411573    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.895418    7.098497   17.379927    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.516388    5.783353   19.099751    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.195984    5.839811   19.280349    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.071476    4.482613   10.138655    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.263545    7.106739    9.756769    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.838170    5.763893   11.919510    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.133558    4.440594   13.683281    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.154353    7.082838   13.711505    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812082    5.730761   15.528530    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.079660    4.390913   17.409413    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.125553    7.077510   17.335633    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.749263    5.719533   19.150154    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.661635    6.980079   10.065614    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.530187    7.085136   13.713521    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.505798    7.051008   17.341417    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.013306    1.466079   20.815788    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.863131    1.874385   21.193865    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.600728    5.075189   21.069245    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.748433    4.574872   20.668387    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.214308    7.571963   21.069184    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.053434    6.755014   20.783513    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.279593    3.282098   21.578340    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.891172    0.164760    8.389095    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.773261    0.397541    7.725074    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.307148    3.491297    8.327213    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.366008    3.243349    8.525496    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.056858    6.174662    8.194157    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.719469    5.395809    8.427234    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.024717    1.845572    7.601559    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:51:24 -4596.143855  -3.36
iter:   2 22:52:40 -4596.220902  -4.03  -2.94
iter:   3 22:53:56 -4596.112028c -4.70  -2.70
iter:   4 22:55:12 -4596.112290c -5.66  -3.25
iter:   5 22:56:26 -4596.108015c -4.62  -3.31
iter:   6 22:57:41 -4596.108121c -5.77  -3.56
iter:   7 22:58:56 -4596.108730c -6.11  -3.77
iter:   8 23:00:11 -4596.107907c -7.08  -3.71
iter:   9 23:01:26 -4596.107366c -5.93  -3.87
iter:  10 23:02:42 -4596.107771c -7.06  -4.12c
iter:  11 23:03:58 -4596.107414c -6.81  -4.04c
iter:  12 23:05:14 -4596.107383c -6.58  -4.31c
iter:  13 23:06:32 -4596.107272c -7.80c -4.56c

Converged after 13 iterations.

Dipole moment: (-11.338747, -35.754338, -0.054290) |e|*Ang

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

Kinetic:       +584.911310
Potential:     -596.866891
External:        +0.000000
XC:            -4583.023590
Entropy (-ST):   -0.762052
Local:           -0.747076
--------------------------
Free energy:   -4596.488298
Extrapolated:  -4596.107272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.44008    1.78842
  0   345     -0.36222    1.59017
  0   346     -0.34406    1.52782
  0   347     -0.22840    1.00883

  1   344     -0.28448    1.28142
  1   345     -0.22005    0.96707
  1   346     -0.09068    0.40864
  1   347     -0.01366    0.21249


Fermi level: -0.22663

No gap

Forces in eV/Ang:
  0 Cu   -0.02137    0.04102   -0.00577
  1 Cu   -0.02109   -0.02192   -0.00391
  2 Cu   -0.02684    0.01255   -0.00128
  3 Cu    0.00991   -0.00609   -0.02655
  4 Cu   -0.00270   -0.01278   -0.00479
  5 Cu    0.00397   -0.00567    0.01222
  6 Cu   -0.01783   -0.02102    0.00114
  7 Cu   -0.02741    0.00066    0.03195
  8 Cu    0.01664   -0.01254   -0.01144
  9 Cu    0.01652   -0.00619    0.02242
 10 Cu   -0.01095   -0.00693    0.00230
 11 Cu   -0.00177    0.02656   -0.02733
 12 Cu    0.00651    0.00662   -0.00034
 13 Cu   -0.00758   -0.03300    0.00583
 14 Cu   -0.01117    0.00548   -0.01672
 15 Cu   -0.03074    0.00955    0.00538
 16 Cu   -0.01825   -0.02217   -0.01789
 17 Cu   -0.01639    0.02409    0.01645
 18 Cu    0.02424   -0.01488   -0.00679
 19 Cu   -0.00389   -0.01588    0.00357
 20 Cu    0.02942    0.02882    0.00667
 21 Cu    0.00254    0.01224    0.02245
 22 Cu   -0.00034    0.00457   -0.02275
 23 Cu    0.00477    0.00227    0.01915
 24 Cu    0.00474   -0.01816    0.01015
 25 Cu   -0.01272    0.00265   -0.00143
 26 Cu   -0.03325    0.02028   -0.00786
 27 Cu    0.02888    0.01028   -0.01039
 28 Cu   -0.01997    0.00729    0.02171
 29 Cu    0.01961    0.00784    0.00734
 30 Cu   -0.00230    0.01222   -0.01393
 31 Cu   -0.00681    0.01283   -0.03091
 32 Cu   -0.00350   -0.03793   -0.01335
 33 Cu   -0.00950   -0.00712    0.01591
 34 Cu   -0.00228   -0.01082    0.01774
 35 Cu   -0.00482   -0.02095    0.02464
 36 Cu   -0.00450   -0.00152    0.00167
 37 Cu    0.00905   -0.02474   -0.00555
 38 Cu    0.02864   -0.00405   -0.02409
 39 Cu    0.00632   -0.03185    0.01394
 40 Cu    0.02039    0.00650    0.00206
 41 Cu    0.01669   -0.01093    0.01104
 42 Cu   -0.01988    0.01284    0.02391
 43 Cu   -0.01334    0.01031   -0.03303
 44 Cu    0.01737   -0.01217   -0.00978
 45 Cu   -0.01568    0.01047    0.02024
 46 Cu   -0.03189   -0.01167    0.02011
 47 Cu   -0.00388    0.00004   -0.00647
 48 Cu   -0.00000    0.00565   -0.03163
 49 Cu    0.02958   -0.02587    0.00259
 50 Cu    0.00298   -0.00916   -0.00934
 51 Cu    0.00620   -0.00694    0.03492
 52 Cu    0.01456   -0.02648    0.01204
 53 Cu    0.00183   -0.00336   -0.01084
 54 Cl   -0.01374   -0.07047    0.02608
 55 Cl   -0.01737    0.06744   -0.02531
 56 Cl    0.03807    0.05792    0.05683
 57 Cl    0.04229   -0.02673   -0.00199
 58 Cl   -0.05392    0.05303    0.04144
 59 Cl    0.01843   -0.00133    0.01725
 60 Cl   -0.00591    0.00201   -0.05202
 61 Cl    0.03992    0.01753   -0.01382
 62 Cl    0.03464    0.01623   -0.02986
 63 Cl    0.01790   -0.03464   -0.03804
 64 Cl   -0.01651    0.04375   -0.01730
 65 Cl   -0.00787    0.04187   -0.02629
 66 Cl   -0.01669    0.03278    0.00290
 67 Cl    0.01875   -0.02476    0.01315

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.850629    1.786316    9.973016    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.608528    0.531899   11.865413    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.267121    0.524324   11.783988    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.902363    1.834835   13.695328    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.598855    0.547625   15.546720    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.216878    0.537926   15.551011    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.917488    1.843884   17.402848    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.632811    0.513094   19.174758    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.290351    0.449572   19.190288    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.555122    3.124451   11.845318    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.580330    3.139580   15.547111    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.459715    3.079817   19.361597    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.950280    1.784785    9.877288    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808862    0.536393   11.785087    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.124879    1.825929   13.700183    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.836033    0.543143   15.548734    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.124024    1.848476   17.440079    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.907263    0.563644   19.403625    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.431943    1.802463    9.693972    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.470968    4.407287   10.133700    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.152634    3.091287   11.827509    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.774493    3.078856   11.856053    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502370    1.821281   13.707577    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.492392    4.418109   13.690391    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.200976    3.142193   15.559251    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813628    3.134464   15.535355    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.570958    1.845540   17.453228    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.475971    4.415113   17.415112    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.245949    3.102459   19.308438    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.820392    3.202507   19.526667    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.879777    4.532808    9.975641    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.013312    7.096862   10.052602    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.594977    5.804942   11.850190    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.206373    5.755247   11.905130    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876413    4.448133   13.691861    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.901571    7.087674   13.707149    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577449    5.747594   15.557937    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189345    5.751580   15.530055    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.874555    4.430554   17.406309    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.896168    7.093374   17.378860    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.523815    5.777941   19.100964    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.208572    5.839808   19.279393    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.071266    4.477384   10.139203    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.257534    7.106940    9.752625    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.837092    5.767488   11.913945    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.125151    4.440719   13.685257    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.149421    7.080187   13.715191    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810866    5.726920   15.532829    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.081412    4.396214   17.403987    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.128145    7.083276   17.341619    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.756809    5.724232   19.152964    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.651832    6.980709   10.062622    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.533450    7.078473   13.720497    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.505747    7.054136   17.341137    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.008431    1.460584   20.822591    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.853396    1.889841   21.186835    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.604831    5.091066   21.084240    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.753230    4.568038   20.674917    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.205406    7.571855   21.081571    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.063861    6.754165   20.784824    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.291148    3.275113   21.559193    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.899705    0.178394    8.388516    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.777590    0.396057    7.715276    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.310765    3.489269    8.320591    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.353552    3.258506    8.516843    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.066573    6.177861    8.176144    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.718911    5.401684    8.423843    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.037454    1.829696    7.614457    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:08:33 -4596.246694  -2.80
iter:   2 23:09:48 -4596.524405  -3.47  -2.66
iter:   3 23:11:02 -4596.137843  -4.10  -2.44
iter:   4 23:12:16 -4596.139799  -4.57  -2.98
iter:   5 23:13:30 -4596.121342c -4.33  -3.03
iter:   6 23:14:44 -4596.123074c -5.23  -3.36
iter:   7 23:15:58 -4596.123282c -5.18  -3.30
iter:   8 23:17:13 -4596.121917c -6.14  -3.43
iter:   9 23:18:26 -4596.119804c -5.36  -3.50
iter:  10 23:19:39 -4596.120275c -5.94  -3.44
iter:  11 23:20:52 -4596.119739c -6.25  -3.73
iter:  12 23:22:06 -4596.119748c -7.18  -3.90
iter:  13 23:23:19 -4596.119305c -6.16  -3.97
iter:  14 23:24:32 -4596.119277c -7.23  -4.32c
iter:  15 23:25:46 -4596.119213c -6.91  -4.40c
iter:  16 23:26:58 -4596.119315c -8.01c -4.50c

Converged after 16 iterations.

Dipole moment: (-11.992090, -36.758506, -0.054399) |e|*Ang

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

Kinetic:       +583.384865
Potential:     -595.643654
External:        +0.000000
XC:            -4582.728907
Entropy (-ST):   -0.761736
Local:           -0.750752
--------------------------
Free energy:   -4596.500184
Extrapolated:  -4596.119315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.43965    1.78954
  0   345     -0.36364    1.59806
  0   346     -0.34370    1.53022
  0   347     -0.22379    0.99088

  1   344     -0.28265    1.27769
  1   345     -0.21766    0.96024
  1   346     -0.08949    0.40810
  1   347     -0.01380    0.21470


Fermi level: -0.22561

No gap

Forces in eV/Ang:
  0 Cu   -0.02714   -0.00271   -0.00002
  1 Cu   -0.00729    0.00807   -0.02189
  2 Cu   -0.01559    0.00892    0.02125
  3 Cu   -0.00856   -0.02092   -0.02951
  4 Cu   -0.02180   -0.01909   -0.00148
  5 Cu    0.00690   -0.00017    0.03228
  6 Cu   -0.00755    0.01772    0.01230
  7 Cu   -0.02094    0.01524    0.01235
  8 Cu   -0.02040    0.03431    0.00873
  9 Cu   -0.00739    0.02228    0.00602
 10 Cu   -0.00379   -0.01555    0.01386
 11 Cu    0.01746    0.01323   -0.02292
 12 Cu    0.01864    0.01579    0.02326
 13 Cu    0.00639   -0.00932   -0.01515
 14 Cu   -0.00540   -0.00362   -0.02508
 15 Cu   -0.01608   -0.00564    0.01789
 16 Cu   -0.00022    0.00897    0.00589
 17 Cu    0.00319    0.01127    0.01956
 18 Cu    0.02628   -0.03938    0.00245
 19 Cu   -0.00973   -0.02105    0.01327
 20 Cu    0.01233    0.02378    0.00198
 21 Cu    0.01207   -0.02608   -0.00600
 22 Cu   -0.00061   -0.01323   -0.00622
 23 Cu   -0.00151    0.01692    0.03166
 24 Cu   -0.02027   -0.02471    0.00171
 25 Cu    0.00684   -0.00498   -0.02318
 26 Cu   -0.02030    0.03261   -0.01437
 27 Cu    0.00227   -0.00559    0.00348
 28 Cu   -0.02503   -0.02941    0.00484
 29 Cu    0.03441   -0.01231   -0.00816
 30 Cu   -0.04595    0.01214   -0.02658
 31 Cu   -0.01473    0.00503   -0.02402
 32 Cu    0.01586   -0.01763   -0.02654
 33 Cu   -0.01378   -0.00283   -0.00619
 34 Cu   -0.01131   -0.01512    0.01538
 35 Cu   -0.03240   -0.01559    0.01454
 36 Cu    0.01647   -0.00011   -0.00392
 37 Cu   -0.00325   -0.00868    0.00745
 38 Cu    0.01006    0.00836   -0.00247
 39 Cu    0.01528   -0.01936    0.01730
 40 Cu    0.03651    0.01522   -0.00555
 41 Cu   -0.02446   -0.04473    0.04706
 42 Cu   -0.00803    0.03453    0.03760
 43 Cu    0.00341   -0.00202   -0.04598
 44 Cu    0.01594   -0.01303   -0.00061
 45 Cu    0.02045    0.00586    0.01363
 46 Cu   -0.01236   -0.00535   -0.00991
 47 Cu    0.00300    0.02148   -0.01063
 48 Cu    0.01385   -0.02367   -0.01214
 49 Cu    0.02687   -0.04331   -0.01897
 50 Cu   -0.01554   -0.02522    0.00213
 51 Cu    0.02037   -0.00408    0.05072
 52 Cu   -0.00140   -0.00668   -0.02772
 53 Cu    0.00164   -0.01491    0.00232
 54 Cl    0.00224   -0.11253    0.00568
 55 Cl   -0.02367    0.05233   -0.02381
 56 Cl    0.03366    0.08141    0.03558
 57 Cl    0.11613    0.01651   -0.04768
 58 Cl   -0.04088    0.06182    0.02873
 59 Cl    0.00281    0.01357    0.02429
 60 Cl   -0.07736    0.00204   -0.02089
 61 Cl    0.03752    0.01945   -0.00878
 62 Cl    0.05303    0.02994   -0.03717
 63 Cl   -0.01201   -0.04601   -0.02528
 64 Cl    0.05068    0.02802   -0.00601
 65 Cl   -0.00235    0.05071    0.01926
 66 Cl   -0.01459    0.04116    0.01414
 67 Cl   -0.04272   -0.02586   -0.01768

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.844701    1.795432    9.979100    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.606098    0.525665   11.868588    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.264294    0.525736   11.781049    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.905206    1.831974   13.692691    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.598795    0.545559   15.543128    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.218860    0.537271   15.551153    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.913154    1.837058   17.402965    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.626515    0.508503   19.179914    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.290303    0.447190   19.189961    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556274    3.120640   11.851603    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578575    3.137073   15.546370    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.454020    3.079690   19.349256    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.943925    1.782026    9.877959    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.805871    0.530857   11.785346    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.123352    1.824857   13.699494    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.832754    0.544513   15.547617    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.118579    1.843693   17.436753    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.904737    0.570754   19.407432    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.428873    1.800226    9.682314    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.468981    4.403927   10.134875    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.157093    3.093736   11.829064    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.775135    3.077839   11.859310    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502482    1.819776   13.704134    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.492359    4.415901   13.692685    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.202155    3.136548   15.561541    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810905    3.132312   15.535823    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.565018    1.848589   17.455605    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.482149    4.415754   17.415252    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.243818    3.101479   19.309316    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.820129    3.212218   19.535817    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.881036    4.534340    9.978391    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.013359    7.093829   10.050436    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.595134    5.799518   11.852245    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.206382    5.753410   11.910183    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874769    4.444890   13.696083    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.900723    7.083935   13.713092    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576619    5.746672   15.558990    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190836    5.745522   15.529126    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.879743    4.425493   17.400330    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.898824    7.088500   17.376177    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.530093    5.776534   19.094439    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.218591    5.834278   19.276693    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.066329    4.478964   10.150894    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.259253    7.110629    9.739232    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.838001    5.768261   11.914603    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121948    4.440448   13.688164    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.147065    7.078596   13.718582    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810738    5.725071   15.533991    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.082012    4.395927   17.399150    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.132392    7.082893   17.340217    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.757391    5.723249   19.155348    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.654436    6.977048   10.071145    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.537021    7.073875   13.724434    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.507108    7.053576   17.337799    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.000135    1.440482   20.821955    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.837348    1.909030   21.181441    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.612580    5.118875   21.103731    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.775785    4.561347   20.655121    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.187732    7.579782   21.087881    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.071133    6.754480   20.783123    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.293897    3.279803   21.548646    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.909144    0.194269    8.397879    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.788546    0.395822    7.688763    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.310802    3.480792    8.315502    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.348924    3.275108    8.524182    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.070571    6.188034    8.171354    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.711672    5.412633    8.428666    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.044240    1.825537    7.611000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:28:55 -4596.446708  -2.89
iter:   2 23:30:08 -4597.257933  -3.03  -2.47
iter:   3 23:31:21 -4596.164518  -3.41  -2.23
iter:   4 23:32:34 -4596.150041  -4.94  -2.92
iter:   5 23:33:48 -4596.143596c -5.17  -3.10
iter:   6 23:35:02 -4596.142710c -4.55  -3.20
iter:   7 23:36:15 -4596.139405c -5.60  -3.16
iter:   8 23:37:29 -4596.137597c -5.41  -3.24
iter:   9 23:38:44 -4596.136011c -6.51  -3.57
iter:  10 23:39:58 -4596.135258c -6.06  -3.68
iter:  11 23:41:13 -4596.135639c -6.44  -3.83
iter:  12 23:42:27 -4596.135832c -6.50  -3.98
iter:  13 23:43:41 -4596.135793c -6.69  -4.02c
iter:  14 23:44:55 -4596.135258c -6.85  -4.20c
iter:  15 23:46:09 -4596.135361c -8.12c -4.21c

Converged after 15 iterations.

Dipole moment: (-13.025238, -37.674956, -0.060380) |e|*Ang

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

Kinetic:       +583.180723
Potential:     -595.488300
External:        +0.000000
XC:            -4582.708959
Entropy (-ST):   -0.760707
Local:           -0.738471
--------------------------
Free energy:   -4596.515714
Extrapolated:  -4596.135361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.44393    1.78824
  0   345     -0.36922    1.60005
  0   346     -0.34765    1.52656
  0   347     -0.22919    0.99305

  1   344     -0.29163    1.29614
  1   345     -0.22742    0.98424
  1   346     -0.09374    0.40578
  1   347     -0.01924    0.21561


Fermi level: -0.23058

No gap

Forces in eV/Ang:
  0 Cu   -0.01183   -0.02242    0.00356
  1 Cu   -0.01176    0.01665   -0.02497
  2 Cu    0.00338    0.01099    0.02843
  3 Cu   -0.02007   -0.02229   -0.01391
  4 Cu   -0.02233   -0.01992    0.00637
  5 Cu   -0.00655   -0.00106    0.03598
  6 Cu   -0.01319    0.02729    0.01879
  7 Cu   -0.03145    0.00269   -0.01302
  8 Cu   -0.02170    0.03382    0.00029
  9 Cu   -0.01186    0.02880   -0.00572
 10 Cu    0.00051   -0.02466    0.01584
 11 Cu    0.04180    0.01492    0.00061
 12 Cu    0.04164    0.03406    0.01715
 13 Cu    0.00713   -0.00674   -0.02071
 14 Cu    0.00110   -0.01562   -0.01685
 15 Cu   -0.00095   -0.01306    0.02684
 16 Cu    0.00417    0.00845    0.01229
 17 Cu   -0.00679   -0.01040    0.00503
 18 Cu    0.01128   -0.03721    0.01737
 19 Cu   -0.01029   -0.01869   -0.00869
 20 Cu   -0.00770    0.01012    0.00371
 21 Cu    0.00966   -0.03714   -0.01541
 22 Cu   -0.00355   -0.01804    0.00758
 23 Cu   -0.00419    0.01491    0.03075
 24 Cu   -0.02827   -0.01870   -0.00735
 25 Cu    0.01543   -0.00614   -0.02328
 26 Cu   -0.00290    0.01640   -0.01222
 27 Cu   -0.01266   -0.01697    0.00672
 28 Cu   -0.00797   -0.06162   -0.01130
 29 Cu    0.03096   -0.01487   -0.03061
 30 Cu   -0.04242    0.00432   -0.03928
 31 Cu    0.00104    0.01401   -0.00042
 32 Cu    0.01919    0.01008   -0.01781
 33 Cu   -0.02148    0.00245   -0.01677
 34 Cu   -0.00584   -0.01599    0.01232
 35 Cu   -0.03609   -0.00972   -0.00389
 36 Cu    0.02331   -0.00472   -0.00496
 37 Cu   -0.00440    0.00445    0.01530
 38 Cu   -0.00178    0.00939    0.01171
 39 Cu    0.02022    0.00109    0.02376
 40 Cu    0.01533    0.02662    0.01388
 41 Cu   -0.00888   -0.01509    0.03309
 42 Cu    0.00174    0.02503   -0.00054
 43 Cu   -0.00383   -0.01013   -0.02736
 44 Cu    0.01241   -0.01324    0.02719
 45 Cu    0.03218    0.00229    0.00974
 46 Cu    0.00262   -0.00311   -0.02942
 47 Cu    0.00788    0.02435   -0.00718
 48 Cu    0.02000   -0.02393    0.00978
 49 Cu    0.01014   -0.03018   -0.00019
 50 Cu    0.01029   -0.00859    0.01324
 51 Cu   -0.01456    0.02382    0.01373
 52 Cu   -0.02077    0.00911   -0.03750
 53 Cu   -0.00287   -0.01285    0.02511
 54 Cl    0.00754   -0.06002    0.01447
 55 Cl   -0.06646    0.02767   -0.01618
 56 Cl   -0.00499    0.09178    0.01465
 57 Cl    0.03794   -0.03299   -0.02024
 58 Cl   -0.02700    0.02775    0.01886
 59 Cl    0.04850    0.01873   -0.03407
 60 Cl   -0.02217    0.01592   -0.03306
 61 Cl    0.05200   -0.00272    0.01336
 62 Cl    0.00190   -0.00259   -0.05240
 63 Cl   -0.02564   -0.00902   -0.00021
 64 Cl    0.00936    0.01320    0.00772
 65 Cl    0.02762    0.02035   -0.00563
 66 Cl    0.00136    0.01160    0.02342
 67 Cl    0.00338    0.00661   -0.02090

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.838871    1.804397    9.985082    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.603708    0.519535   11.871710    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.261514    0.527124   11.778159    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.908001    1.829160   13.690098    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.598736    0.543527   15.539596    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.220810    0.536627   15.551293    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.908891    1.830346   17.403080    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.620324    0.503988   19.184985    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.290257    0.444846   19.189639    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.557408    3.116891   11.857784    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576850    3.134606   15.545641    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.448420    3.079566   19.337120    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.937675    1.779314    9.878619    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.802930    0.525413   11.785600    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121851    1.823802   13.698816    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.829530    0.545860   15.546519    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113224    1.838988   17.433482    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.902252    0.577746   19.411175    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.425854    1.798027    9.670850    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.467027    4.400623   10.136029    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.161477    3.096144   11.830592    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.775767    3.076839   11.862514    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502591    1.818296   13.700748    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.492327    4.413729   13.694940    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.203314    3.130997   15.563793    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808226    3.130195   15.536283    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.559176    1.851588   17.457943    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.488225    4.416384   17.415390    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.241722    3.100514   19.310180    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.819870    3.221768   19.544815    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.882275    4.535847    9.981095    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.013406    7.090846   10.048305    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.595289    5.794183   11.854266    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.206390    5.751603   11.915151    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.873152    4.441700   13.700234    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.899889    7.080258   13.718936    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575803    5.745766   15.560025    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192301    5.739564   15.528212    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.884846    4.420516   17.394452    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901436    7.083706   17.373538    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.536268    5.775150   19.088023    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.228444    5.828840   19.274037    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.061473    4.480517   10.162392    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.260944    7.114257    9.726061    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.838895    5.769021   11.915251    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118798    4.440182   13.691024    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.144747    7.077032   13.721915    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810611    5.723253   15.535133    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.082602    4.395644   17.394394    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.136568    7.082518   17.338838    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.757962    5.722283   19.157693    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.656996    6.973448   10.079527    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.540532    7.069353   13.728305    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.508447    7.053026   17.334517    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.991977    1.420714   20.821329    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.821567    1.927901   21.176136    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.620200    5.146223   21.122900    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.797965    4.554767   20.635653    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.170351    7.587577   21.094087    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.078283    6.754790   20.781450    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.296600    3.284415   21.538273    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.918427    0.209881    8.407086    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.799321    0.395591    7.662690    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.310839    3.472455    8.310497    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.344373    3.291435    8.531400    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.074502    6.198038    8.166643    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.704553    5.423401    8.433410    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.050915    1.821448    7.607600    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:48:05 -4596.227400  -2.92
iter:   2 23:49:19 -4596.290064  -3.73  -2.76
iter:   3 23:50:32 -4596.154106c -4.43  -2.66
iter:   4 23:51:45 -4596.153478c -5.45  -3.05
iter:   5 23:52:58 -4596.148094c -4.21  -3.12
iter:   6 23:54:11 -4596.145499c -5.26  -3.39
iter:   7 23:55:26 -4596.148565c -5.49  -3.51
iter:   8 23:56:40 -4596.146235c -6.47  -3.42
iter:   9 23:57:54 -4596.143401c -5.82  -3.56
iter:  10 23:59:09 -4596.143566c -6.69  -3.75
iter:  11 00:00:25 -4596.143595c -6.37  -3.79
iter:  12 00:01:42 -4596.143941c -6.77  -4.16c
iter:  13 00:02:58 -4596.143832c -7.19  -4.33c
iter:  14 00:04:15 -4596.143887c -7.73c -4.46c

Converged after 14 iterations.

Dipole moment: (-13.883502, -38.486460, -0.061902) |e|*Ang

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

Kinetic:       +583.216888
Potential:     -595.542576
External:        +0.000000
XC:            -4582.703369
Entropy (-ST):   -0.759286
Local:           -0.735186
--------------------------
Free energy:   -4596.523530
Extrapolated:  -4596.143887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.44926    1.78844
  0   345     -0.37597    1.60490
  0   346     -0.35272    1.52599
  0   347     -0.23349    0.98844

  1   344     -0.30210    1.31987
  1   345     -0.23478    0.99492
  1   346     -0.09918    0.40646
  1   347     -0.02561    0.21783


Fermi level: -0.23580

No gap

Forces in eV/Ang:
  0 Cu    0.00594   -0.03942    0.00806
  1 Cu   -0.01311    0.02443   -0.02810
  2 Cu    0.02082    0.01363    0.03474
  3 Cu   -0.02990   -0.02470   -0.00426
  4 Cu   -0.02303   -0.02104    0.01045
  5 Cu   -0.01766   -0.00188    0.03662
  6 Cu   -0.01717    0.03613    0.02182
  7 Cu   -0.04210   -0.01155   -0.03960
  8 Cu   -0.02574    0.03067   -0.00708
  9 Cu   -0.01733    0.03741   -0.01650
 10 Cu    0.00511   -0.03278    0.01487
 11 Cu    0.06014    0.01253    0.02309
 12 Cu    0.05918    0.04987    0.00977
 13 Cu    0.00803   -0.00317   -0.02919
 14 Cu    0.00577   -0.02611   -0.01429
 15 Cu    0.01266   -0.02069    0.03068
 16 Cu    0.00902    0.00954    0.01863
 17 Cu   -0.01445   -0.02319   -0.00714
 18 Cu   -0.00231   -0.03717    0.02674
 19 Cu   -0.01172   -0.01955   -0.02535
 20 Cu   -0.02849   -0.00269    0.00352
 21 Cu    0.00668   -0.04692   -0.02529
 22 Cu   -0.00633   -0.02270    0.01709
 23 Cu   -0.00630    0.01358    0.02480
 24 Cu   -0.03552   -0.01347   -0.01934
 25 Cu    0.02279   -0.00746   -0.02940
 26 Cu    0.01303    0.00235   -0.01106
 27 Cu   -0.02649   -0.02781    0.00863
 28 Cu    0.01666   -0.09543   -0.02922
 29 Cu    0.02911   -0.01812   -0.04933
 30 Cu   -0.04179   -0.00395   -0.04645
 31 Cu    0.01487    0.02186    0.02433
 32 Cu    0.02472    0.03422   -0.00932
 33 Cu   -0.02728    0.00461   -0.02852
 34 Cu   -0.00044   -0.01725    0.00357
 35 Cu   -0.03949   -0.00572   -0.02518
 36 Cu    0.03057   -0.00981   -0.00812
 37 Cu   -0.00493    0.01475    0.01924
 38 Cu   -0.01200    0.01115    0.01991
 39 Cu    0.02695    0.01986    0.02498
 40 Cu   -0.00538    0.03584    0.03258
 41 Cu    0.01235    0.01540    0.01513
 42 Cu    0.01148    0.01849   -0.03272
 43 Cu   -0.00869   -0.01682   -0.01321
 44 Cu    0.00696   -0.01573    0.05789
 45 Cu    0.04368   -0.00160    0.00042
 46 Cu    0.01648   -0.00186   -0.05054
 47 Cu    0.01261    0.02687   -0.00830
 48 Cu    0.02285   -0.02496    0.02837
 49 Cu   -0.00694   -0.01975    0.01380
 50 Cu    0.03253    0.00658    0.02571
 51 Cu   -0.04211    0.04812   -0.01969
 52 Cu   -0.03837    0.02253   -0.05419
 53 Cu   -0.00576   -0.01474    0.04591
 54 Cl    0.01444   -0.03480    0.04684
 55 Cl   -0.09905    0.01206   -0.00599
 56 Cl   -0.02172    0.10778    0.01426
 57 Cl   -0.01499   -0.05952    0.03162
 58 Cl   -0.01271    0.01139    0.03281
 59 Cl    0.06617    0.02359   -0.06080
 60 Cl    0.00254    0.02949   -0.04095
 61 Cl    0.07662   -0.01836    0.02109
 62 Cl   -0.00538   -0.00536   -0.05698
 63 Cl   -0.02857    0.01162    0.02389
 64 Cl   -0.02591   -0.01455    0.01125
 65 Cl    0.04354    0.00100   -0.01824
 66 Cl    0.01243    0.00742    0.02818
 67 Cl   -0.00881    0.01194   -0.02245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.831681    1.809890    9.995141    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.600248    0.514992   11.873175    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.261504    0.529163   11.779330    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.907889    1.823696   13.687132    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.596830    0.538594   15.537456    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.221864    0.535142   15.555537    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902902    1.826067   17.404143    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.606528    0.495670   19.185495    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.285695    0.446365   19.191086    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.555652    3.116503   11.863506    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575099    3.128710   15.547305    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.448250    3.079081   19.326623    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.936497    1.780551    9.878296    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.800974    0.519654   11.782953    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120722    1.819962   13.696331    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.827465    0.544258   15.548996    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.108012    1.834951   17.431099    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.896514    0.583649   19.415107    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.419998    1.790926    9.658045    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.464201    4.395975   10.134494    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.163665    3.097833   11.832728    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.775835    3.070560   11.862313    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502621    1.814107   13.699205    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491570    4.412265   13.700962    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201019    3.123717   15.564551    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808156    3.127063   15.534167    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.554472    1.854371   17.458995    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.492945    4.413887   17.417562    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.240495    3.087494   19.306497    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.821717    3.231308   19.551882    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.879016    4.534494    9.980655    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.013967    7.088319   10.051348    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.597131    5.791805   11.855367    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.204465    5.749067   11.917622    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.871395    4.436369   13.705004    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.895630    7.075038   13.722443    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577811    5.743534   15.560463    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193668    5.734568   15.529568    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.888935    4.415978   17.389447    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.906532    7.080037   17.373172    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.543576    5.778465   19.083840    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.242154    5.822777   19.270615    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.057736    4.485789   10.171631    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.261331    7.117211    9.708390    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.839910    5.767396   11.921245    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119624    4.439586   13.694147    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.144051    7.074093   13.720090    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812069    5.723739   15.534889    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.084411    4.393071   17.393360    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.139278    7.080181   17.340561    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.763494    5.723907   19.163526    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.654889    6.975635   10.083928    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.540976    7.066345   13.727231    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.510774    7.049960   17.335916    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.980511    1.398546   20.827817    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.790497    1.950362   21.168944    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.627425    5.192804   21.147432    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.820123    4.539867   20.614743    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.155378    7.595461   21.103877    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.098077    6.759600   20.773065    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.298315    3.291293   21.516609    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.936173    0.231130    8.420137    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.809119    0.393172    7.624933    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.308299    3.465714    8.307467    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.334814    3.309574    8.540786    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.091577    6.208057    8.159024    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.700353    5.437663    8.441538    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.054715    1.817546    7.604900    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:06:19 -4596.555142  -2.77
iter:   2 00:07:35 -4597.929031  -2.83  -2.40
iter:   3 00:08:51 -4596.243375  -3.15  -2.14
iter:   4 00:10:07 -4596.185769  -4.68  -2.76
iter:   5 00:11:24 -4596.191329c -4.56  -3.02
iter:   6 00:12:40 -4596.170203c -4.47  -3.01
iter:   7 00:13:58 -4596.173021c -5.02  -3.13
iter:   8 00:15:15 -4596.165407c -5.00  -3.08
iter:   9 00:16:32 -4596.164386c -6.18  -3.55
iter:  10 00:17:50 -4596.163197c -5.78  -3.60
iter:  11 00:19:07 -4596.163294c -5.76  -3.57
iter:  12 00:20:24 -4596.163526c -6.60  -3.92
iter:  13 00:21:42 -4596.163961c -6.18  -4.02c
iter:  14 00:22:59 -4596.163312c -6.67  -4.10c
iter:  15 00:24:17 -4596.163460c -7.65c -4.11c

Converged after 15 iterations.

Dipole moment: (-14.519057, -39.434626, -0.065513) |e|*Ang

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

Kinetic:       +583.354216
Potential:     -595.685422
External:        +0.000000
XC:            -4582.729158
Entropy (-ST):   -0.758263
Local:           -0.723965
--------------------------
Free energy:   -4596.542591
Extrapolated:  -4596.163460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.45224    1.78736
  0   345     -0.38009    1.60669
  0   346     -0.35526    1.52234
  0   347     -0.23674    0.98694

  1   344     -0.30941    1.33664
  1   345     -0.24451    1.02577
  1   346     -0.10436    0.41177
  1   347     -0.03123    0.22188


Fermi level: -0.23935

No gap

Forces in eV/Ang:
  0 Cu    0.04500   -0.02768    0.02277
  1 Cu   -0.01158    0.02927   -0.01412
  2 Cu    0.02475   -0.00038    0.01859
  3 Cu   -0.02979   -0.01820    0.01573
  4 Cu   -0.00921   -0.02004    0.01317
  5 Cu   -0.02907   -0.01274    0.02101
  6 Cu   -0.02234    0.02137    0.01989
  7 Cu   -0.01016    0.01259   -0.00800
  8 Cu   -0.03907    0.01794   -0.02275
  9 Cu   -0.01300    0.03885   -0.02289
 10 Cu    0.00320   -0.03004    0.00603
 11 Cu    0.06468   -0.00859    0.01727
 12 Cu    0.03733    0.03977    0.01091
 13 Cu    0.00168    0.00796   -0.03939
 14 Cu    0.00240   -0.02848    0.00462
 15 Cu    0.01352   -0.02427    0.02201
 16 Cu    0.00669    0.00944    0.02671
 17 Cu   -0.01069   -0.01927   -0.01324
 18 Cu   -0.00075   -0.02661    0.03417
 19 Cu   -0.00630   -0.00726   -0.01193
 20 Cu   -0.03800   -0.00688    0.00445
 21 Cu   -0.00869   -0.02254   -0.01969
 22 Cu   -0.00714   -0.01530    0.03465
 23 Cu   -0.00251    0.00112    0.00208
 24 Cu   -0.02081   -0.00106   -0.02382
 25 Cu    0.01698   -0.00044   -0.01894
 26 Cu    0.03221   -0.02604   -0.02113
 27 Cu   -0.02012   -0.02456    0.00184
 28 Cu    0.04348   -0.08305   -0.02599
 29 Cu    0.01207   -0.03497   -0.06009
 30 Cu   -0.02018    0.00839   -0.03667
 31 Cu    0.00853    0.02539    0.00737
 32 Cu    0.01644    0.03598   -0.00587
 33 Cu   -0.00907   -0.00608   -0.03155
 34 Cu    0.01364   -0.01311   -0.00258
 35 Cu   -0.02209    0.00352   -0.02863
 36 Cu    0.01927   -0.00922    0.00652
 37 Cu    0.00405    0.02220    0.01836
 38 Cu   -0.01994    0.02090    0.03919
 39 Cu    0.01009    0.01932    0.01114
 40 Cu    0.01787    0.00177    0.01971
 41 Cu    0.01414    0.01185    0.02439
 42 Cu   -0.00327    0.01636   -0.01896
 43 Cu    0.00100   -0.02441   -0.00515
 44 Cu   -0.02398   -0.01569    0.03301
 45 Cu    0.03367   -0.01415   -0.00244
 46 Cu    0.01833    0.01255   -0.02854
 47 Cu    0.01326    0.01986    0.00454
 48 Cu    0.01684   -0.00666    0.03095
 49 Cu   -0.01715   -0.00334    0.00874
 50 Cu    0.02295   -0.00364    0.03232
 51 Cu   -0.01370    0.00996    0.03411
 52 Cu   -0.04665    0.02979   -0.03829
 53 Cu   -0.00235   -0.00906    0.04208
 54 Cl   -0.03089   -0.05856    0.00268
 55 Cl   -0.04439    0.04396   -0.02408
 56 Cl   -0.03436    0.09075   -0.03023
 57 Cl    0.00498   -0.01941    0.04096
 58 Cl   -0.02702    0.00171    0.00941
 59 Cl    0.04134    0.03222   -0.03286
 60 Cl   -0.02110    0.03187   -0.01035
 61 Cl    0.00721   -0.01482   -0.05086
 62 Cl   -0.03300   -0.02041   -0.05021
 63 Cl   -0.02048    0.00262    0.02149
 64 Cl   -0.01827   -0.03510   -0.04999
 65 Cl    0.04254    0.00570   -0.00699
 66 Cl   -0.00007   -0.00839    0.00202
 67 Cl    0.03534    0.04306   -0.01379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.825181    1.814855   10.004235    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.597121    0.510885   11.874500    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.261495    0.531007   11.780388    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.907787    1.818756   13.684450    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.595108    0.534134   15.535521    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.222818    0.533799   15.559373    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.897489    1.822198   17.405104    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.594058    0.488150   19.185956    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.281572    0.447737   19.192393    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.554065    3.116152   11.868679    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573516    3.123380   15.548809    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.448097    3.078643   19.317133    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.935433    1.781670    9.878003    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799207    0.514447   11.780561    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.119701    1.816491   13.694084    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.825599    0.542810   15.551235    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.103299    1.831301   17.428944    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.891326    0.588984   19.418662    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.414704    1.784507    9.646470    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.461647    4.391773   10.133106    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.165642    3.099360   11.834658    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.775896    3.064884   11.862132    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502648    1.810320   13.697811    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.490886    4.410941   13.706406    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.198944    3.117135   15.565236    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808093    3.124233   15.532255    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.550218    1.856886   17.459945    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497212    4.411630   17.419527    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.239385    3.075724   19.303167    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.823387    3.239933   19.558271    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.876070    4.533271    9.980257    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.014474    7.086035   10.054098    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.598797    5.789655   11.856362    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202724    5.746774   11.919855    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.869806    4.431550   13.709316    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.891780    7.070320   13.725614    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.579626    5.741516   15.560859    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.194904    5.730053   15.530793    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.892631    4.411875   17.384924    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.911138    7.076721   17.372841    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.550182    5.781462   19.080059    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.254548    5.817297   19.267521    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.054357    4.490554   10.179983    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.261682    7.119881    9.692415    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.840827    5.765928   11.926664    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120370    4.439048   13.696970    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.143423    7.071437   13.718440    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813387    5.724179   15.534669    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.086046    4.390746   17.392425    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.141728    7.078070   17.342119    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.768494    5.725375   19.168799    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.652984    6.977613   10.087907    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.541377    7.063625   13.726259    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.512877    7.047188   17.337181    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.970146    1.378506   20.833683    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.762411    1.970667   21.162443    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.633956    5.234912   21.169608    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.840154    4.526399   20.595840    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.141842    7.602588   21.112726    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.115970    6.763949   20.765485    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.299866    3.297510   21.497025    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.952215    0.250339    8.431936    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.817976    0.390985    7.590801    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.306004    3.459620    8.304727    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.326173    3.325972    8.549271    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.107012    6.217114    8.152137    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.696556    5.450555    8.448886    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.058150    1.814018    7.602459    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:26:22 -4596.226542  -2.87
iter:   2 00:27:39 -4596.398168  -3.71  -2.81
iter:   3 00:28:55 -4596.188122c -4.21  -2.57
iter:   4 00:30:13 -4596.178125c -4.86  -3.10
iter:   5 00:31:29 -4596.184462c -4.47  -3.23
iter:   6 00:32:46 -4596.174479c -5.11  -3.25
iter:   7 00:34:03 -4596.174467c -5.34  -3.48
iter:   8 00:35:21 -4596.175297c -5.92  -3.68
iter:   9 00:36:37 -4596.174066c -5.94  -3.63
iter:  10 00:37:54 -4596.173210c -6.30  -3.80
iter:  11 00:39:11 -4596.173645c -6.90  -3.87
iter:  12 00:40:28 -4596.174537c -6.55  -4.01c
iter:  13 00:41:45 -4596.174242c -6.14  -3.91
iter:  14 00:43:01 -4596.173987c -7.39  -4.26c
iter:  15 00:44:18 -4596.173697c -6.93  -4.43c
iter:  16 00:45:35 -4596.173679c -7.76c -4.66c

Converged after 16 iterations.

Dipole moment: (-14.902839, -40.150988, -0.064266) |e|*Ang

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

Kinetic:       +583.750880
Potential:     -596.041585
External:        +0.000000
XC:            -4582.778353
Entropy (-ST):   -0.756944
Local:           -0.726150
--------------------------
Free energy:   -4596.552152
Extrapolated:  -4596.173679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.45551    1.78744
  0   345     -0.38429    1.60979
  0   346     -0.35821    1.52133
  0   347     -0.23873    0.98080

  1   344     -0.31684    1.35516
  1   345     -0.25114    1.04282
  1   346     -0.10980    0.41906
  1   347     -0.03693    0.22681


Fermi level: -0.24257

No gap

Forces in eV/Ang:
  0 Cu    0.07514   -0.01413    0.03762
  1 Cu   -0.01086    0.03452   -0.00412
  2 Cu    0.02383   -0.00951    0.00756
  3 Cu   -0.03095   -0.01152    0.02655
  4 Cu   -0.00014   -0.01933    0.01546
  5 Cu   -0.03828   -0.02085    0.00357
  6 Cu   -0.02523    0.01023    0.01714
  7 Cu    0.01843    0.03178    0.01250
  8 Cu   -0.05015    0.00192   -0.03560
  9 Cu   -0.00845    0.03979   -0.03092
 10 Cu    0.00391   -0.02675   -0.00323
 11 Cu    0.06474   -0.02693    0.01075
 12 Cu    0.02144    0.02995    0.00631
 13 Cu    0.00005    0.01405   -0.04677
 14 Cu    0.00129   -0.03222    0.01533
 15 Cu    0.01568   -0.02995    0.01059
 16 Cu    0.00661    0.00884    0.03204
 17 Cu   -0.01211   -0.00985   -0.02314
 18 Cu    0.00405   -0.01413    0.03808
 19 Cu   -0.00549    0.00054   -0.00709
 20 Cu   -0.05270   -0.01252    0.00598
 21 Cu   -0.01748   -0.00450   -0.01321
 22 Cu   -0.00917   -0.01155    0.04643
 23 Cu    0.00030   -0.00820   -0.01984
 24 Cu   -0.01112    0.00995   -0.02658
 25 Cu    0.01236    0.00287   -0.01166
 26 Cu    0.04408   -0.04984   -0.02739
 27 Cu   -0.01649   -0.02186   -0.00517
 28 Cu    0.07142   -0.07527   -0.02721
 29 Cu   -0.00084   -0.05602   -0.07282
 30 Cu   -0.00522    0.01638   -0.02687
 31 Cu    0.00274    0.02982   -0.00442
 32 Cu    0.01357    0.03551    0.00126
 33 Cu   -0.00201   -0.01311   -0.03277
 34 Cu    0.02210   -0.00865   -0.01185
 35 Cu   -0.00774    0.00914   -0.03935
 36 Cu    0.01246   -0.01038    0.01516
 37 Cu    0.00802    0.02723    0.01581
 38 Cu   -0.02365    0.02560    0.05197
 39 Cu   -0.00122    0.01757   -0.00726
 40 Cu    0.03603   -0.03077    0.01410
 41 Cu    0.02169    0.01054    0.02666
 42 Cu   -0.00931    0.01434   -0.01018
 43 Cu    0.01228   -0.03524   -0.00099
 44 Cu   -0.04935   -0.01523    0.01908
 45 Cu    0.02929   -0.02296   -0.00895
 46 Cu    0.02126    0.02155   -0.01201
 47 Cu    0.01487    0.01361    0.00880
 48 Cu    0.01247    0.00679    0.03233
 49 Cu   -0.02608    0.01195    0.00636
 50 Cu    0.01933   -0.00374    0.04147
 51 Cu    0.00794   -0.01761    0.07385
 52 Cu   -0.05368    0.03559   -0.02962
 53 Cu   -0.00274   -0.00593    0.04264
 54 Cl   -0.03743   -0.07826    0.02239
 55 Cl   -0.01242    0.08728   -0.02974
 56 Cl   -0.05529    0.09557   -0.02223
 57 Cl    0.03142    0.01217    0.09203
 58 Cl   -0.02431    0.00958    0.03795
 59 Cl   -0.00234    0.02505   -0.01481
 60 Cl   -0.05952    0.02798   -0.00181
 61 Cl   -0.01654   -0.01181   -0.09658
 62 Cl   -0.01596   -0.01852   -0.04546
 63 Cl   -0.00849   -0.00125    0.03328
 64 Cl   -0.01451   -0.06216   -0.08657
 65 Cl    0.03379    0.00538   -0.00308
 66 Cl    0.00320   -0.00112   -0.01064
 67 Cl    0.02764    0.04292   -0.00243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.826330    1.823145   10.010063    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.586216    0.511417   11.867825    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.257591    0.536952   11.785995    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.901490    1.807835   13.678741    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.588309    0.522158   15.534561    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.216326    0.528777   15.570086    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.883030    1.821501   17.412514    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574736    0.487770   19.197976    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.268563    0.452506   19.189726    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.554633    3.125411   11.869590    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571364    3.109443   15.551225    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.467427    3.085657   19.304753    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.952058    1.795611    9.884683    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.795813    0.505345   11.770079    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117239    1.807086   13.688974    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.820231    0.536955   15.558534    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.096279    1.826616   17.430165    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.880374    0.591235   19.422154    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.420144    1.771799    9.652865    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.458505    4.385705   10.126088    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.164494    3.107434   11.836520    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.777726    3.057302   11.860459    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499846    1.803913   13.698871    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.490240    4.412757   13.714893    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191440    3.106452   15.561896    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809225    3.121599   15.525014    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.543553    1.858272   17.454603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.501384    4.407208   17.421330    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.243066    3.050355   19.301665    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.833797    3.237813   19.541055    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.867117    4.537278    9.960297    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.010946    7.093290   10.044135    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.604520    5.786990   11.851539    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.194819    5.742766   11.913277    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.870551    4.422054   13.715872    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.879488    7.062160   13.725775    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586224    5.737796   15.561820    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.197835    5.726805   15.535471    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.898251    4.412875   17.387353    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.919672    7.071616   17.378948    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.567759    5.782622   19.088531    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.268535    5.811516   19.282042    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.050742    4.498672   10.182120    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.255995    7.114056    9.673845    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.838583    5.759770   11.933502    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.127447    4.437849   13.702561    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.140249    7.069814   13.711909    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.816684    5.731363   15.534823    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.094597    4.388335   17.392210    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.145714    7.070118   17.347864    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.779855    5.724669   19.180814    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.643793    6.982206   10.104099    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.531242    7.063334   13.715556    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.513318    7.042341   17.349732    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.958827    1.330138   20.856136    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.725074    2.011485   21.145052    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.635025    5.301602   21.194712    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.869637    4.510051   20.606013    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.121161    7.623527   21.139835    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.139491    6.773730   20.758932    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.291063    3.303944   21.463351    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.980054    0.262124    8.421810    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.830186    0.392050    7.553749    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.301257    3.448239    8.300368    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.315434    3.337561    8.532378    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.130854    6.233945    8.135456    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.693988    5.467528    8.453403    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.065629    1.803638    7.606667    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:47:38 -4596.695760  -2.39
iter:   2 00:48:55 -4598.421591  -2.69  -2.33
iter:   3 00:50:12 -4596.350403  -3.00  -2.10
iter:   4 00:51:30 -4596.239094  -4.34  -2.63
iter:   5 00:52:47 -4596.254101c -4.29  -2.90
iter:   6 00:54:04 -4596.210444c -4.33  -2.84
iter:   7 00:55:21 -4596.221948c -4.64  -3.02
iter:   8 00:56:39 -4596.206707c -4.64  -2.92
iter:   9 00:57:56 -4596.204626c -5.74  -3.38
iter:  10 00:59:14 -4596.204051c -5.85  -3.44
iter:  11 01:00:31 -4596.204187c -5.32  -3.49
iter:  12 01:01:48 -4596.209818c -5.45  -3.47
iter:  13 01:03:05 -4596.205090c -6.37  -3.45
iter:  14 01:04:23 -4596.204507c -6.15  -3.86
iter:  15 01:05:40 -4596.204284c -6.45  -3.98
iter:  16 01:06:57 -4596.203980c -7.18  -4.13c
iter:  17 01:08:14 -4596.204549c -6.54  -4.19c
iter:  18 01:09:31 -4596.204406c -7.61c -4.23c

Converged after 18 iterations.

Dipole moment: (-14.918639, -41.026084, -0.057925) |e|*Ang

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

Kinetic:       +581.593872
Potential:     -594.379744
External:        +0.000000
XC:            -4582.307207
Entropy (-ST):   -0.758559
Local:           -0.732049
--------------------------
Free energy:   -4596.583686
Extrapolated:  -4596.204406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.45279    1.79138
  0   345     -0.38182    1.61705
  0   346     -0.35760    1.53644
  0   347     -0.22489    0.93571

  1   344     -0.30771    1.33610
  1   345     -0.24392    1.03076
  1   346     -0.11096    0.43916
  1   347     -0.03997    0.24306


Fermi level: -0.23777

No gap

Forces in eV/Ang:
  0 Cu    0.08098   -0.02782    0.01447
  1 Cu   -0.00302    0.03773    0.01356
  2 Cu    0.03230   -0.03146   -0.01454
  3 Cu   -0.01988    0.02084    0.04696
  4 Cu    0.01929    0.00037    0.01920
  5 Cu   -0.04213   -0.02537   -0.04039
  6 Cu   -0.00429   -0.01056   -0.01682
  7 Cu    0.03395    0.02110    0.02427
  8 Cu   -0.04342   -0.04803   -0.05264
  9 Cu   -0.00765    0.00938   -0.03982
 10 Cu    0.00667    0.00426   -0.01308
 11 Cu    0.03993   -0.03710    0.03102
 12 Cu   -0.01205    0.00005   -0.00297
 13 Cu   -0.01342    0.04339   -0.04096
 14 Cu   -0.00467   -0.01734    0.03031
 15 Cu    0.02331   -0.02311   -0.02304
 16 Cu    0.01017    0.01211    0.03493
 17 Cu   -0.00454   -0.01923   -0.03915
 18 Cu    0.00682    0.02584    0.02779
 19 Cu   -0.00240    0.01544    0.00139
 20 Cu   -0.05125   -0.03301    0.00832
 21 Cu   -0.04034    0.02696    0.00712
 22 Cu   -0.00692    0.00627    0.04568
 23 Cu    0.00623   -0.02599   -0.06114
 24 Cu    0.01223    0.03863   -0.00391
 25 Cu    0.00428    0.00782    0.02379
 26 Cu    0.05253   -0.08769   -0.03385
 27 Cu   -0.00003   -0.00206   -0.00545
 28 Cu    0.06406    0.01557    0.00039
 29 Cu    0.00392   -0.06647   -0.10361
 30 Cu    0.01833    0.02446   -0.00277
 31 Cu    0.02161    0.03343   -0.00030
 32 Cu   -0.01743    0.02970    0.00762
 33 Cu    0.00892   -0.01519   -0.01621
 34 Cu    0.03033    0.01726   -0.02551
 35 Cu    0.03813    0.02177   -0.04764
 36 Cu   -0.01062   -0.01382    0.02553
 37 Cu    0.01177    0.02648   -0.00117
 38 Cu   -0.01333    0.00341    0.04704
 39 Cu   -0.02838    0.02013   -0.01743
 40 Cu    0.04995   -0.07715    0.00178
 41 Cu    0.01699    0.00863   -0.00747
 42 Cu    0.00948   -0.02866   -0.03250
 43 Cu    0.02271   -0.04017    0.00654
 44 Cu   -0.05610   -0.01118   -0.00424
 45 Cu   -0.00033   -0.02791   -0.02585
 46 Cu    0.01528    0.02521    0.02094
 47 Cu    0.00662   -0.01437    0.00663
 48 Cu   -0.01023    0.02952    0.02860
 49 Cu   -0.02952    0.03410    0.01616
 50 Cu    0.00246   -0.01853    0.03276
 51 Cu    0.01165   -0.02201    0.03814
 52 Cu   -0.03404    0.02507    0.00683
 53 Cu   -0.01110   -0.00195    0.02450
 54 Cl   -0.01615   -0.04873    0.05402
 55 Cl   -0.01566    0.12228   -0.03815
 56 Cl   -0.03134    0.11137    0.01102
 57 Cl    0.02943    0.00122    0.08626
 58 Cl   -0.06101   -0.00211    0.04657
 59 Cl   -0.04713    0.01890    0.00964
 60 Cl   -0.05888    0.03905   -0.01133
 61 Cl   -0.00974    0.00555   -0.04168
 62 Cl    0.03817    0.00292   -0.05722
 63 Cl    0.03534   -0.00755    0.06774
 64 Cl   -0.02294   -0.01926   -0.07930
 65 Cl   -0.01054   -0.05588   -0.01023
 66 Cl    0.00115   -0.01595   -0.01239
 67 Cl   -0.02778    0.02576   -0.00145

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.827862    1.834201   10.017835    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571673    0.512127   11.858923    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.252386    0.544881   11.793472    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893092    1.793269   13.671128    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579242    0.506185   15.533281    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.207669    0.522080   15.584374    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.863746    1.820572   17.422397    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.548968    0.487264   19.214008    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.251213    0.458866   19.186170    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.555390    3.137759   11.870805    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.568495    3.090855   15.554449    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.493209    3.095013   19.288242    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.974231    1.814205    9.893591    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.791287    0.493207   11.756099    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113955    1.794543   13.682158    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.813073    0.529146   15.568268    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.086917    1.820367   17.431793    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.865767    0.594236   19.426811    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.427399    1.754850    9.661393    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.454314    4.377612   10.116728    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.162964    3.118201   11.839003    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.780166    3.047190   11.858228    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496110    1.795369   13.700286    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.489380    4.415179   13.726211    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181432    3.092205   15.557442    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810736    3.118087   15.515356    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.534664    1.860119   17.447477    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.506947    4.401310   17.423736    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.247974    3.016520   19.299663    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.847682    3.234986   19.518094    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.855176    4.542622    9.933676    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.006242    7.102965   10.030847    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.612152    5.783437   11.845105    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.184275    5.737421   11.904503    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.871543    4.409389   13.724616    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.863094    7.051276   13.725989    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.595023    5.732834   15.563103    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.201745    5.722473   15.541710    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.905745    4.414209   17.390594    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.931052    7.064808   17.387092    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.591201    5.784169   19.099830    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.287190    5.803806   19.301408    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.045920    4.509498   10.184970    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.248411    7.106287    9.649078    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.835591    5.751558   11.942621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.136884    4.436251   13.710017    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.136017    7.067649   13.703198    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.821082    5.740944   15.535029    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.106003    4.385120   17.391924    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.151030    7.059514   17.355526    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.795005    5.723727   19.196837    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.631535    6.988332   10.125694    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.517726    7.062945   13.701282    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.513906    7.035877   17.366472    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.943731    1.265631   20.886081    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.675279    2.065921   21.121858    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.636450    5.390545   21.228192    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.908958    4.488249   20.619580    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.093580    7.651454   21.175989    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.170861    6.786774   20.750192    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.279324    3.312526   21.418442    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.017181    0.277841    8.408306    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.846471    0.393472    7.504335    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.294927    3.433060    8.294555    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.301111    3.353017    8.509848    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.162652    6.256393    8.113210    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.690565    5.490165    8.459428    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.075603    1.789794    7.612280    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:11:34 -4597.701509  -2.13
iter:   2 01:12:52 -4602.228661  -2.21  -2.10
iter:   3 01:14:09 -4596.863608  -2.47  -1.88
iter:   4 01:15:27 -4596.433041  -3.83  -2.34
iter:   5 01:16:44 -4596.302662  -3.65  -2.55
iter:   6 01:18:02 -4596.327465c -4.78  -2.71
iter:   7 01:19:19 -4596.221755c -4.29  -2.68
iter:   8 01:20:37 -4596.236530c -4.36  -2.96
iter:   9 01:21:54 -4596.211408c -4.56  -2.87
iter:  10 01:23:11 -4596.211533c -5.49  -3.27
iter:  11 01:24:29 -4596.213052c -5.20  -3.32
iter:  12 01:25:46 -4596.210042c -5.47  -3.16
iter:  13 01:27:03 -4596.213487c -5.42  -3.46
iter:  14 01:28:20 -4596.211726c -6.48  -3.51
iter:  15 01:29:38 -4596.209918c -5.86  -3.67
iter:  16 01:30:55 -4596.209431c -6.49  -3.95
iter:  17 01:32:12 -4596.210506c -6.30  -3.99
iter:  18 01:33:29 -4596.209710c -6.91  -4.06c
iter:  19 01:34:46 -4596.209761c -7.59c -4.41c

Converged after 19 iterations.

Dipole moment: (-14.753502, -42.391957, -0.049736) |e|*Ang

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

Kinetic:       +579.308417
Potential:     -592.635023
External:        +0.000000
XC:            -4581.772132
Entropy (-ST):   -0.761179
Local:           -0.730433
--------------------------
Free energy:   -4596.590351
Extrapolated:  -4596.209761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.44926    1.79721
  0   345     -0.37927    1.62974
  0   346     -0.35536    1.55212
  0   347     -0.20643    0.87740

  1   344     -0.29375    1.30350
  1   345     -0.23493    1.01927
  1   346     -0.11128    0.46367
  1   347     -0.04428    0.26756


Fermi level: -0.23107

No gap

Forces in eV/Ang:
  0 Cu    0.09432   -0.04817   -0.01892
  1 Cu    0.00515    0.03853    0.03576
  2 Cu    0.04719   -0.06027   -0.04628
  3 Cu   -0.00801    0.06049    0.07913
  4 Cu    0.04429    0.01916    0.02584
  5 Cu   -0.04997   -0.03507   -0.08752
  6 Cu    0.02326   -0.04562   -0.06300
  7 Cu    0.04939    0.01413    0.04650
  8 Cu   -0.03845   -0.11302   -0.06663
  9 Cu   -0.00676   -0.02425   -0.04902
 10 Cu    0.00548    0.03754   -0.02788
 11 Cu    0.02121   -0.04974    0.06527
 12 Cu   -0.04862   -0.03024   -0.02179
 13 Cu   -0.03937    0.07787   -0.03575
 14 Cu   -0.01765    0.00016    0.05538
 15 Cu    0.02694   -0.01759   -0.06100
 16 Cu    0.00661    0.00964    0.03876
 17 Cu    0.00501   -0.01964   -0.06481
 18 Cu    0.00948    0.07271    0.01707
 19 Cu    0.00441    0.03095    0.00992
 20 Cu   -0.04126   -0.05603    0.01361
 21 Cu   -0.07565    0.06940    0.03188
 22 Cu   -0.00297    0.02899    0.05032
 23 Cu    0.01433   -0.04931   -0.10799
 24 Cu    0.04268    0.07016    0.02505
 25 Cu   -0.00732    0.01363    0.06906
 26 Cu    0.06768   -0.13978   -0.04581
 27 Cu    0.02472    0.02501   -0.00572
 28 Cu    0.04139    0.15022    0.01613
 29 Cu    0.00115   -0.07818   -0.15236
 30 Cu    0.04529    0.03441    0.01561
 31 Cu    0.04269    0.03815   -0.00081
 32 Cu   -0.06235    0.02248    0.01526
 33 Cu    0.02856   -0.02194    0.00420
 34 Cu    0.04333    0.04583   -0.03917
 35 Cu    0.09303    0.03460   -0.05348
 36 Cu   -0.04297   -0.01932    0.04514
 37 Cu    0.02310    0.02235   -0.01711
 38 Cu    0.01014   -0.02166    0.04269
 39 Cu   -0.06127    0.02204   -0.02676
 40 Cu    0.07295   -0.13654   -0.02091
 41 Cu    0.01869   -0.00003   -0.04826
 42 Cu    0.02421   -0.08245   -0.06070
 43 Cu    0.03451   -0.03815    0.01299
 44 Cu   -0.06848   -0.01166   -0.03310
 45 Cu   -0.04149   -0.03417   -0.03996
 46 Cu    0.00387    0.02849    0.06329
 47 Cu   -0.00360   -0.05024    0.01114
 48 Cu   -0.04327    0.06441    0.01999
 49 Cu   -0.03532    0.05640    0.03005
 50 Cu   -0.02027   -0.04285    0.03305
 51 Cu    0.01652   -0.02403   -0.01149
 52 Cu   -0.01351    0.00526    0.05670
 53 Cu   -0.01596   -0.00414   -0.00021
 54 Cl    0.02102    0.01317    0.06833
 55 Cl    0.04001    0.12028   -0.01854
 56 Cl    0.03205    0.06135    0.00076
 57 Cl   -0.00907   -0.01991    0.06970
 58 Cl   -0.11473   -0.00569    0.03860
 59 Cl   -0.11776    0.01825    0.05947
 60 Cl   -0.03912    0.05177    0.01978
 61 Cl   -0.00713    0.02257    0.04873
 62 Cl    0.08745    0.03487   -0.03598
 63 Cl    0.10109   -0.03218    0.10479
 64 Cl   -0.05199    0.03249   -0.07641
 65 Cl   -0.07862   -0.13106   -0.04109
 66 Cl   -0.03047   -0.06378   -0.02051
 67 Cl   -0.07633    0.02216    0.00951

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.839092    1.826444   10.007290    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572461    0.519120   11.857087    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.255075    0.540920   11.790624    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.891021    1.799451   13.677367    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581661    0.508958   15.536743    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.202076    0.520240   15.577891    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.867282    1.822067   17.419625    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.557729    0.494097   19.217710    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.249688    0.451479   19.180714    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556180    3.138431   11.861987    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570144    3.095241   15.552185    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.499824    3.094718   19.300595    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.977683    1.814917    9.894073    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.789424    0.501740   11.753131    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113369    1.795654   13.686264    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.815871    0.527822   15.564254    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.090536    1.823811   17.437376    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.868891    0.586606   19.419982    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.433881    1.763049    9.676184    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.457246    4.383002   10.118904    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.157857    3.114262   11.837772    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.776264    3.053836   11.859047    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.495115    1.799099   13.704766    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.490602    4.414052   13.716290    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.183842    3.100647   15.557929    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810958    3.120852   15.519923    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.541349    1.849263   17.443365    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.504432    4.403467   17.422956    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.251366    3.031905   19.303958    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.849546    3.222357   19.496164    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.857537    4.547328    9.928974    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.008183    7.109352   10.026854    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.607931    5.787303   11.843432    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.184929    5.738066   11.900394    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875685    4.414872   13.719372    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.869333    7.056021   13.718789    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.592422    5.732452   15.565589    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.202431    5.727589   15.540892    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.904351    4.416111   17.398518    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.925276    7.069327   17.388428    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.593127    5.773743   19.104201    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.278890    5.808934   19.304659    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.052075    4.500404   10.172405    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.248718    7.099278    9.661133    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.831046    5.751356   11.938114    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.135573    4.434575   13.705491    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.136492    7.071105   13.705415    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.820373    5.739009   15.535858    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.104338    4.389903   17.394743    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.147503    7.063696   17.358035    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.792825    5.719933   19.194997    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.629866    6.988326   10.121284    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.514047    7.065778   13.702257    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.510163    7.037232   17.369048    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.955405    1.276668   20.890271    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.695029    2.060551   21.123663    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.632662    5.371346   21.212861    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.892999    4.492399   20.643299    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.090908    7.648716   21.176234    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.153076    6.785999   20.756832    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.277063    3.311240   21.430773    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.011250    0.262823    8.402924    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.848744    0.398156    7.526055    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.301192    3.435935    8.303950    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.302316    3.341926    8.496856    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.145387    6.242015    8.112734    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.691794    5.476659    8.453914    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.068989    1.790643    7.614999    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:36:49 -4596.573520  -2.78
iter:   2 01:38:06 -4597.433383  -3.01  -2.47
iter:   3 01:39:23 -4596.311474  -3.39  -2.17
iter:   4 01:40:40 -4596.258470  -4.87  -2.86
iter:   5 01:41:57 -4596.243200c -4.22  -3.06
iter:   6 01:43:13 -4596.240325c -4.92  -3.14
iter:   7 01:44:30 -4596.239885c -5.55  -3.29
iter:   8 01:45:47 -4596.243156c -5.28  -3.36
iter:   9 01:47:04 -4596.240878c -6.40  -3.55
iter:  10 01:48:22 -4596.239611c -5.90  -3.69
iter:  11 01:49:40 -4596.242647c -5.81  -3.57
iter:  12 01:50:58 -4596.240701c -6.44  -3.71
iter:  13 01:52:15 -4596.240215c -6.51  -4.15c
iter:  14 01:53:33 -4596.240314c -7.82c -4.29c

Converged after 14 iterations.

Dipole moment: (-14.955225, -41.912534, -0.064668) |e|*Ang

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

Kinetic:       +578.316920
Potential:     -591.849373
External:        +0.000000
XC:            -4581.571673
Entropy (-ST):   -0.762602
Local:           -0.754887
--------------------------
Free energy:   -4596.621615
Extrapolated:  -4596.240314

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.44377    1.79939
  0   345     -0.37456    1.63567
  0   346     -0.35125    1.56100
  0   347     -0.19621    0.86005

  1   344     -0.28248    1.28255
  1   345     -0.22343    0.99521
  1   346     -0.10449    0.46332
  1   347     -0.03899    0.27082


Fermi level: -0.22439

No gap

Forces in eV/Ang:
  0 Cu    0.05398   -0.02253   -0.00694
  1 Cu    0.02020    0.02800    0.03307
  2 Cu    0.02143   -0.04525   -0.01389
  3 Cu    0.00168    0.04338    0.03454
  4 Cu    0.01385    0.01759    0.02545
  5 Cu   -0.01463   -0.01899   -0.05518
  6 Cu    0.03746   -0.02605   -0.03885
  7 Cu    0.02546   -0.00720    0.06618
  8 Cu   -0.03934   -0.03701   -0.00980
  9 Cu   -0.00621   -0.02959   -0.02237
 10 Cu   -0.00066    0.03973   -0.00405
 11 Cu   -0.00766   -0.05376    0.05161
 12 Cu   -0.04080   -0.02524   -0.01448
 13 Cu   -0.01890    0.05222   -0.01271
 14 Cu   -0.01865    0.01635    0.02849
 15 Cu    0.01993   -0.01201   -0.04291
 16 Cu    0.02553    0.01233    0.00624
 17 Cu   -0.01084   -0.03488   -0.01939
 18 Cu    0.01441    0.03124    0.01709
 19 Cu   -0.00205    0.01987    0.03257
 20 Cu   -0.02424   -0.04787    0.00072
 21 Cu   -0.04392    0.04294    0.02559
 22 Cu   -0.00458    0.01825    0.02726
 23 Cu    0.01056   -0.03148   -0.05485
 24 Cu    0.03890    0.04527    0.03539
 25 Cu   -0.00471    0.00552    0.04975
 26 Cu    0.00754   -0.06973   -0.01943
 27 Cu    0.01932    0.01117   -0.00722
 28 Cu    0.04112    0.07604    0.01926
 29 Cu    0.02234   -0.06612   -0.07874
 30 Cu    0.02426    0.01990    0.02633
 31 Cu    0.00641    0.00126   -0.02368
 32 Cu   -0.05390    0.01359    0.00363
 33 Cu    0.01128   -0.00751    0.00757
 34 Cu    0.01069    0.04199   -0.02503
 35 Cu    0.05313    0.01843   -0.02569
 36 Cu   -0.02338   -0.00890    0.01963
 37 Cu    0.00780    0.00757   -0.01027
 38 Cu    0.02026   -0.03002   -0.00048
 39 Cu   -0.04155    0.00813   -0.01676
 40 Cu    0.01308   -0.05547    0.02629
 41 Cu   -0.00648   -0.01839   -0.03112
 42 Cu   -0.00301   -0.04171   -0.00780
 43 Cu    0.01824   -0.01016    0.00068
 44 Cu   -0.02067   -0.00785   -0.03268
 45 Cu   -0.02868   -0.01639   -0.02869
 46 Cu    0.00001    0.00250    0.04305
 47 Cu   -0.00770   -0.04023   -0.00325
 48 Cu   -0.02402    0.03592    0.00727
 49 Cu   -0.01512    0.01328    0.00929
 50 Cu   -0.00724   -0.04857    0.02419
 51 Cu    0.03691   -0.03397    0.00212
 52 Cu    0.01578   -0.00782    0.03116
 53 Cu   -0.01605   -0.01515   -0.01893
 54 Cl    0.01499   -0.02726    0.04645
 55 Cl    0.00104    0.14452   -0.09586
 56 Cl   -0.01302    0.07186    0.05479
 57 Cl    0.08367    0.01242    0.04836
 58 Cl   -0.04712    0.03073   -0.00335
 59 Cl   -0.03942    0.00569   -0.02750
 60 Cl   -0.10748    0.03491   -0.04993
 61 Cl   -0.01351    0.04024   -0.01538
 62 Cl    0.05653    0.01189   -0.01656
 63 Cl    0.05687   -0.04864    0.07387
 64 Cl    0.02052   -0.01713   -0.08520
 65 Cl   -0.00710   -0.05599    0.01718
 66 Cl   -0.00571    0.00206   -0.01297
 67 Cl   -0.07442    0.01382    0.01081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.861819    1.828917   10.005820    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.561361    0.528482   11.856590    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.258614    0.533257   11.785379    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883075    1.801879   13.687901    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581353    0.499204   15.542561    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183736    0.505398   15.568371    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.856174    1.808371   17.416457    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.541229    0.493768   19.253083    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.217432    0.435698   19.172224    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556251    3.139624   11.850134    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.568161    3.089924   15.549995    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.528634    3.090125   19.301393    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.990559    1.824520    9.898603    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.773782    0.509911   11.732204    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.104462    1.786241   13.693214    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.816001    0.515431   15.557053    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.085025    1.819804   17.446166    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.852924    0.576972   19.411692    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.443905    1.766488    9.696146    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.458251    4.388337   10.119159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.146920    3.107977   11.839364    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.762974    3.061625   11.863655    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.489616    1.798397   13.716238    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493454    4.403936   13.701259    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187650    3.104814   15.563904    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809192    3.120215   15.530729    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.540800    1.818754   17.430805    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.516333    4.403137   17.426024    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.266848    3.037058   19.310960    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.865720    3.202128   19.432214    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.857727    4.561653    9.905440    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.008249    7.123377   10.008090    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.596445    5.789364   11.839503    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.179207    5.729926   11.891141    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884487    4.416466   13.717939    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.875441    7.052711   13.706033    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.589960    5.723393   15.577082    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.211137    5.727173   15.543748    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.917753    4.406667   17.408953    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.921037    7.068616   17.391579    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.630113    5.744595   19.118440    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.298491    5.801335   19.313417    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.056199    4.486629   10.161526    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.246401    7.081951    9.642677    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.815144    5.743738   11.935081    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.132147    4.425548   13.700929    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.132890    7.072400   13.710114    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.822502    5.733351   15.539446    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.107988    4.402532   17.399253    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.145160    7.067945   17.374582    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808895    5.708415   19.217049    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.617291    6.989265   10.132614    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501585    7.063694   13.701391    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.503667    7.030273   17.384704    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.951424    1.217965   20.936028    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.653346    2.149465   21.082535    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.633860    5.477793   21.253024    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.935523    4.465937   20.680790    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.035927    7.676451   21.218619    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.163312    6.802104   20.749069    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.253907    3.326194   21.378837    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.046683    0.288088    8.397439    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.887556    0.405217    7.475229    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.315764    3.413620    8.324762    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.279712    3.357017    8.449873    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.162097    6.233684    8.082436    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.685087    5.487906    8.453413    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.062944    1.773775    7.628621    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:55:37 -4597.076018  -2.00
iter:   2 01:56:55 -4598.810713  -2.52  -2.24
iter:   3 01:58:12 -4596.544680  -2.91  -2.09
iter:   4 01:59:30 -4596.355455  -4.05  -2.47
iter:   5 02:00:47 -4596.436579c -3.82  -2.70
iter:   6 02:02:04 -4596.344591c -3.60  -2.61
iter:   7 02:03:22 -4596.326380c -4.76  -2.69
iter:   8 02:04:39 -4596.292748c -4.37  -2.75
iter:   9 02:05:57 -4596.302650c -4.99  -3.13
iter:  10 02:07:15 -4596.290299c -4.88  -3.07
iter:  11 02:08:32 -4596.297399c -4.86  -3.11
iter:  12 02:09:50 -4596.289418c -5.30  -3.24
iter:  13 02:11:07 -4596.285810c -5.67  -3.60
iter:  14 02:12:25 -4596.286379c -6.15  -3.77
iter:  15 02:13:42 -4596.286005c -6.53  -3.97
iter:  16 02:14:59 -4596.286578c -6.88  -4.02c
iter:  17 02:16:16 -4596.286506c -6.86  -4.20c
iter:  18 02:17:33 -4596.286500c -7.45c -4.31c

Converged after 18 iterations.

Dipole moment: (-15.231878, -43.509031, -0.087614) |e|*Ang

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

Kinetic:       +574.860197
Potential:     -589.135299
External:        +0.000000
XC:            -4580.890264
Entropy (-ST):   -0.764352
Local:           -0.738958
--------------------------
Free energy:   -4596.668676
Extrapolated:  -4596.286500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.43108    1.81049
  0   345     -0.36905    1.67415
  0   346     -0.34001    1.58702
  0   347     -0.16234    0.78806

  1   344     -0.25192    1.22857
  1   345     -0.19651    0.95564
  1   346     -0.09093    0.48296
  1   347     -0.03734    0.31409


Fermi level: -0.20538

No gap

Forces in eV/Ang:
  0 Cu   -0.01969   -0.00591   -0.00783
  1 Cu    0.04666    0.00703    0.00776
  2 Cu   -0.01747   -0.03683    0.05145
  3 Cu    0.00864    0.02921   -0.01358
  4 Cu   -0.03132    0.03314    0.00767
  5 Cu    0.04384    0.00891    0.00490
  6 Cu    0.07276    0.01273    0.00916
  7 Cu   -0.00433   -0.03245    0.06413
  8 Cu   -0.03732    0.09349    0.07612
  9 Cu   -0.01256   -0.02900    0.01593
 10 Cu   -0.00197    0.06045    0.02541
 11 Cu    0.02210   -0.04402    0.04064
 12 Cu    0.01772    0.01351   -0.01561
 13 Cu    0.03833    0.01522    0.03607
 14 Cu   -0.01227    0.05624   -0.01240
 15 Cu    0.00862   -0.00503   -0.00931
 16 Cu    0.07481    0.00661   -0.03633
 17 Cu    0.00259   -0.07215   -0.00759
 18 Cu    0.04883   -0.03184    0.08399
 19 Cu    0.00368    0.02347    0.08216
 20 Cu    0.00430   -0.02698   -0.00912
 21 Cu    0.02231   -0.00919    0.00375
 22 Cu   -0.01143    0.00514   -0.00813
 23 Cu   -0.01665    0.00760    0.04210
 24 Cu    0.02431    0.00774    0.03409
 25 Cu    0.01011   -0.00902    0.02236
 26 Cu   -0.06990    0.03273    0.01130
 27 Cu    0.00007   -0.01683   -0.01637
 28 Cu   -0.01911    0.01672   -0.11713
 29 Cu    0.06367   -0.05522   -0.10013
 30 Cu   -0.03603   -0.00589    0.03687
 31 Cu   -0.02747   -0.03628   -0.03329
 32 Cu   -0.03384    0.01766   -0.02592
 33 Cu   -0.02950    0.03633    0.01189
 34 Cu   -0.04957    0.04270   -0.00801
 35 Cu   -0.01209    0.00377    0.01395
 36 Cu    0.01483    0.00976   -0.03100
 37 Cu   -0.02815   -0.01035   -0.01922
 38 Cu    0.02668   -0.03632   -0.03687
 39 Cu   -0.01697   -0.00747    0.03049
 40 Cu   -0.05515    0.02539    0.06408
 41 Cu   -0.04087   -0.03794    0.00798
 42 Cu   -0.01770   -0.01977    0.01831
 43 Cu    0.02242    0.03377    0.01962
 44 Cu    0.07240    0.00782   -0.03360
 45 Cu    0.00210    0.01281   -0.00708
 46 Cu    0.00510   -0.04352   -0.00576
 47 Cu   -0.01962   -0.02106   -0.02581
 48 Cu    0.03191   -0.00729    0.00059
 49 Cu    0.01129   -0.07497   -0.02743
 50 Cu   -0.04381   -0.08528    0.02681
 51 Cu    0.03458   -0.01954   -0.03990
 52 Cu    0.05554   -0.02362   -0.00818
 53 Cu   -0.01881   -0.03462   -0.06147
 54 Cl    0.02207    0.00364    0.02609
 55 Cl    0.02274   -0.03363   -0.02352
 56 Cl   -0.03673    0.00468    0.00558
 57 Cl    0.01422    0.07570    0.02229
 58 Cl   -0.00393    0.07634   -0.04512
 59 Cl    0.04568    0.02498   -0.04194
 60 Cl   -0.02786    0.07062   -0.00395
 61 Cl   -0.04483   -0.00201   -0.02596
 62 Cl    0.02217   -0.01565   -0.02573
 63 Cl   -0.04652   -0.04603   -0.01178
 64 Cl    0.03581   -0.06739   -0.05885
 65 Cl    0.06018    0.01032    0.08287
 66 Cl   -0.01205    0.02562   -0.05670
 67 Cl   -0.03228    0.02853   -0.05398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.876301    1.818060    9.990149    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.564746    0.541255   11.851646    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.258645    0.525712   11.792999    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878046    1.810322   13.691518    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577138    0.502640   15.549741    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.178865    0.502563   15.564969    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.866714    1.814533   17.415418    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.546481    0.500323   19.269673    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.206201    0.441050   19.173897    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.555637    3.142378   11.839136    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569431    3.098699   15.552034    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.547958    3.088257   19.323230    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.005983    1.834176    9.899638    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.775580    0.520766   11.729543    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.101076    1.792002   13.694465    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.819034    0.510871   15.553612    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.098457    1.825462   17.449454    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.851965    0.557003   19.403084    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.463547    1.767934    9.731947    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.459930    4.394917   10.124950    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.140238    3.102829   11.837124    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.760348    3.067946   11.864644    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.485993    1.802295   13.722201    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493603    4.405491   13.696730    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190450    3.114538   15.567624    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812125    3.122766   15.536123    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.538734    1.809375   17.422348    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.513672    4.403226   17.422940    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.271039    3.049607   19.305459    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.882210    3.171650   19.383557    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.852401    4.566985    9.894471    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.005348    7.131604    9.994134    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.588012    5.795703   11.830744    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.173583    5.733766   11.883101    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884479    4.426739   13.711712    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.877427    7.057090   13.697337    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.591302    5.723101   15.575940    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.209233    5.733157   15.542461    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.920643    4.407444   17.415778    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.913652    7.071952   17.400829    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.628902    5.737072   19.141345    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.282725    5.801013   19.325458    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.061200    4.475868   10.143330    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.244344    7.074511    9.658120    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.817692    5.739899   11.926598    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.134386    4.425360   13.695960    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.132139    7.071250   13.710044    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.820176    5.732036   15.535696    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.111408    4.407564   17.403436    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.142869    7.058469   17.377395    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.804662    5.691920   19.223092    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.616301    6.989874   10.125679    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499343    7.065121   13.696023    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.496450    7.024938   17.386319    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.969345    1.218971   20.957884    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.668696    2.153714   21.070945    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.622738    5.468774   21.240462    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.925480    4.477435   20.728511    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.038185    7.689541   21.222307    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.151916    6.807110   20.750278    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.235079    3.332777   21.378137    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.042126    0.267762    8.375099    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.891775    0.411638    7.499932    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.319823    3.407846    8.337126    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.287202    3.333173    8.411798    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.159715    6.219058    8.087365    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.688385    5.478447    8.439293    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.045567    1.774902    7.632301    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:19:36 -4596.632713  -2.40
iter:   2 02:20:54 -4597.337041  -3.02  -2.47
iter:   3 02:22:11 -4596.371083  -3.49  -2.19
iter:   4 02:23:28 -4596.326330  -4.59  -2.78
iter:   5 02:24:46 -4596.317073c -3.81  -2.91
iter:   6 02:26:04 -4596.307753c -4.49  -3.08
iter:   7 02:27:23 -4596.303421c -5.24  -3.13
iter:   8 02:28:41 -4596.310519c -4.98  -3.30
iter:   9 02:30:00 -4596.307653c -6.20  -3.32
iter:  10 02:31:18 -4596.302123c -5.35  -3.42
iter:  11 02:32:36 -4596.303296c -5.85  -3.53
iter:  12 02:33:54 -4596.303567c -6.78  -3.97
iter:  13 02:35:13 -4596.303186c -6.53  -3.99
iter:  14 02:36:31 -4596.303258c -6.95  -4.10c
iter:  15 02:37:49 -4596.303825c -6.97  -4.19c
iter:  16 02:39:07 -4596.303435c -7.32  -4.18c
iter:  17 02:40:26 -4596.303364c -7.78c -4.37c

Converged after 17 iterations.

Dipole moment: (-15.338350, -43.927951, -0.101633) |e|*Ang

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

Kinetic:       +572.920457
Potential:     -587.586298
External:        +0.000000
XC:            -4580.497756
Entropy (-ST):   -0.765130
Local:           -0.757201
--------------------------
Free energy:   -4596.685929
Extrapolated:  -4596.303364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.42029    1.82189
  0   345     -0.35382    1.68063
  0   346     -0.32724    1.60270
  0   347     -0.14045    0.76775

  1   344     -0.22446    1.18144
  1   345     -0.17048    0.91378
  1   346     -0.07480    0.48847
  1   347     -0.02449    0.32691


Fermi level: -0.18776

No gap

Forces in eV/Ang:
  0 Cu   -0.04984    0.00485   -0.01612
  1 Cu    0.04037   -0.03442   -0.01141
  2 Cu   -0.03121   -0.02055    0.03653
  3 Cu    0.01334    0.01422   -0.00893
  4 Cu   -0.01720    0.03554   -0.02838
  5 Cu    0.05679    0.01681    0.01965
  6 Cu    0.03227   -0.00998    0.02813
  7 Cu    0.01359   -0.03440    0.02577
  8 Cu   -0.00122    0.05079    0.05659
  9 Cu   -0.00067   -0.01807    0.02942
 10 Cu    0.01204    0.04634    0.01610
 11 Cu    0.02102   -0.01513    0.02596
 12 Cu    0.02326   -0.00481   -0.01065
 13 Cu    0.05974   -0.02403    0.06054
 14 Cu    0.00318    0.04830   -0.01527
 15 Cu   -0.01140    0.01044    0.01709
 16 Cu    0.06208   -0.03197   -0.05647
 17 Cu    0.00109   -0.04160   -0.00958
 18 Cu    0.01838   -0.01498    0.07278
 19 Cu    0.00190    0.01774    0.04920
 20 Cu    0.02117   -0.00426   -0.00798
 21 Cu    0.04930   -0.01976   -0.00119
 22 Cu   -0.00264   -0.00495   -0.02426
 23 Cu   -0.02519    0.01624    0.05007
 24 Cu    0.00573   -0.01482   -0.00341
 25 Cu    0.00825   -0.01619    0.00319
 26 Cu   -0.03980    0.04186    0.02690
 27 Cu    0.01050   -0.00367   -0.01156
 28 Cu   -0.03377    0.02940   -0.03933
 29 Cu    0.02414   -0.03243   -0.00354
 30 Cu   -0.03712   -0.04020    0.05008
 31 Cu    0.00123   -0.00610    0.04648
 32 Cu   -0.00806    0.00870   -0.03159
 33 Cu   -0.02235    0.04366    0.01953
 34 Cu   -0.05574    0.01398   -0.00350
 35 Cu   -0.02740    0.01605    0.02669
 36 Cu    0.01470    0.01842   -0.03553
 37 Cu   -0.03882   -0.01408   -0.01889
 38 Cu   -0.00670    0.00339   -0.02402
 39 Cu   -0.00481   -0.02896    0.03771
 40 Cu   -0.04432    0.00887    0.01795
 41 Cu   -0.04085   -0.03121   -0.03402
 42 Cu   -0.01263   -0.01039   -0.01941
 43 Cu    0.00173    0.03617    0.01902
 44 Cu    0.06801    0.02232   -0.02802
 45 Cu   -0.00309    0.02062    0.00751
 46 Cu    0.01473   -0.04041   -0.01656
 47 Cu   -0.01026   -0.01905   -0.02124
 48 Cu    0.05911   -0.01923   -0.01362
 49 Cu   -0.00673   -0.05656   -0.02239
 50 Cu   -0.04903   -0.04888   -0.00422
 51 Cu    0.03008   -0.00684   -0.04163
 52 Cu    0.05414   -0.01951   -0.00535
 53 Cu   -0.00078   -0.00921   -0.02569
 54 Cl   -0.05522   -0.00138    0.03887
 55 Cl   -0.05676    0.00594   -0.09451
 56 Cl   -0.01608    0.06283    0.12172
 57 Cl    0.01411   -0.00784   -0.07734
 58 Cl   -0.01711    0.07457   -0.01188
 59 Cl    0.02241    0.03039   -0.00777
 60 Cl    0.02130    0.06637   -0.03511
 61 Cl   -0.02561    0.01849    0.00973
 62 Cl    0.05446   -0.04054   -0.07422
 63 Cl   -0.06872   -0.06014    0.03851
 64 Cl   -0.01519    0.00030   -0.01893
 65 Cl    0.01778    0.00362    0.03145
 66 Cl    0.02523    0.04049   -0.00433
 67 Cl   -0.01024   -0.00525   -0.06154

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.883664    1.811408    9.989779    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570425    0.546286   11.852153    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.260183    0.513870   11.802723    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874465    1.817136   13.696766    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572719    0.506484   15.551985    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.179472    0.498360   15.563061    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.875521    1.811442   17.415575    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.544859    0.494177   19.288848    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189100    0.447366   19.176874    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.551717    3.140926   11.837015    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570571    3.107816   15.555241    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.567140    3.077032   19.337850    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.013139    1.841010    9.896118    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.780890    0.526416   11.728600    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.096622    1.798261   13.695733    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.821372    0.505064   15.551201    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113881    1.823297   17.446119    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.847105    0.541091   19.393380    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.475490    1.762518    9.755461    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.457377    4.398137   10.137468    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.134125    3.094266   11.838843    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.758461    3.067651   11.867727    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.482121    1.801850   13.728059    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.490398    4.402963   13.698162    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194364    3.118064   15.571891    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815572    3.120260   15.542756    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.533885    1.799704   17.416240    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.518043    4.399895   17.418804    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.275765    3.055465   19.286365    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.900217    3.146212   19.341249    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.842990    4.568597    9.896210    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.008681    7.136976    9.992344    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.578822    5.803538   11.823685    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.166419    5.738291   11.883168    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878583    4.434531   13.708160    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.877507    7.060445   13.693163    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.594139    5.721232   15.574172    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.205684    5.733234   15.538840    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.925907    4.402252   17.416569    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.908220    7.069859   17.408688    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.633212    5.726126   19.154181    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.282475    5.790852   19.322920    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.057884    4.467077   10.136302    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.250086    7.074679    9.654175    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.824112    5.736836   11.923006    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.135303    4.423666   13.693144    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.134797    7.065093   13.710998    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.818551    5.725483   15.530449    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.120435    4.410380   17.406395    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.140307    7.044443   17.377357    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.797267    5.668640   19.238289    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.623014    6.986585   10.124722    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503240    7.062662   13.693671    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.491658    7.015217   17.383604    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.964230    1.192781   20.986462    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.646019    2.189659   21.044689    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.618177    5.523331   21.268004    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.944465    4.472538   20.737003    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.009742    7.718409   21.233982    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.157098    6.821378   20.743056    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.221525    3.363697   21.359699    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.049289    0.275906    8.374510    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.916847    0.409573    7.461391    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.316370    3.385269    8.355276    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.278214    3.331170    8.385607    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.171648    6.211986    8.089636    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.683928    5.486622    8.434144    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.033134    1.781114    7.618029    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:42:29 -4596.531560  -2.42
iter:   2 02:43:47 -4596.970076  -3.19  -2.53
iter:   3 02:45:05 -4596.395822  -3.54  -2.36
iter:   4 02:46:24 -4596.357076  -4.76  -2.74
iter:   5 02:47:42 -4596.377845c -4.39  -2.91
iter:   6 02:49:00 -4596.343255c -4.09  -2.88
iter:   7 02:50:18 -4596.343997c -5.43  -3.00
iter:   8 02:51:36 -4596.337781c -4.94  -2.97
iter:   9 02:52:54 -4596.339587c -5.25  -3.31
iter:  10 02:54:12 -4596.332177c -5.53  -3.34
iter:  11 02:55:30 -4596.339427c -5.46  -3.48
iter:  12 02:56:49 -4596.334055c -5.81  -3.43
iter:  13 02:58:07 -4596.332664c -6.18  -3.90
iter:  14 02:59:25 -4596.333559c -6.52  -4.04c
iter:  15 03:00:43 -4596.333150c -6.70  -4.11c
iter:  16 03:02:02 -4596.333216c -6.93  -4.26c
iter:  17 03:03:20 -4596.333227c -7.66c -4.34c

Converged after 17 iterations.

Dipole moment: (-16.225013, -46.074835, -0.117664) |e|*Ang

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

Kinetic:       +571.121627
Potential:     -586.168950
External:        +0.000000
XC:            -4580.144275
Entropy (-ST):   -0.763927
Local:           -0.759665
--------------------------
Free energy:   -4596.715190
Extrapolated:  -4596.333227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.42182    1.83088
  0   345     -0.35537    1.69560
  0   346     -0.32636    1.61299
  0   347     -0.13570    0.76486

  1   344     -0.21613    1.16111
  1   345     -0.16369    0.90067
  1   346     -0.07267    0.49593
  1   347     -0.03142    0.35833


Fermi level: -0.18362

No gap

Forces in eV/Ang:
  0 Cu   -0.04528    0.02621   -0.00771
  1 Cu    0.03386   -0.04989   -0.00960
  2 Cu   -0.02470    0.01313    0.01621
  3 Cu    0.01535   -0.01278   -0.00524
  4 Cu    0.01289    0.00944   -0.04786
  5 Cu    0.04107    0.00687    0.02823
  6 Cu   -0.01616   -0.02533    0.02230
  7 Cu    0.01032   -0.03460   -0.02079
  8 Cu    0.03911   -0.00807    0.04939
  9 Cu    0.01561   -0.00039    0.02212
 10 Cu    0.02591    0.00555   -0.00449
 11 Cu    0.01251   -0.00283    0.00127
 12 Cu    0.03813   -0.02205   -0.00610
 13 Cu    0.05329   -0.04061    0.06874
 14 Cu    0.02705    0.01939   -0.00331
 15 Cu   -0.02558    0.01936    0.04065
 16 Cu    0.02985   -0.06309   -0.05785
 17 Cu    0.00222    0.00218   -0.03979
 18 Cu   -0.01332    0.01529    0.07633
 19 Cu   -0.00215    0.01039   -0.01167
 20 Cu    0.03273    0.02880    0.00995
 21 Cu    0.05026   -0.01350   -0.00685
 22 Cu    0.00995   -0.01394   -0.03547
 23 Cu   -0.02285    0.02196    0.02463
 24 Cu   -0.01609   -0.03481   -0.03747
 25 Cu    0.00673   -0.02298   -0.01597
 26 Cu    0.01442    0.02330    0.02384
 27 Cu    0.02246    0.01592   -0.02801
 28 Cu   -0.03690    0.03369   -0.02258
 29 Cu   -0.01036   -0.01749    0.08580
 30 Cu   -0.01999   -0.06059    0.03864
 31 Cu    0.01485   -0.00322    0.06454
 32 Cu    0.02289   -0.01965   -0.02354
 33 Cu    0.00733    0.02716    0.02571
 34 Cu   -0.03197   -0.01667   -0.00784
 35 Cu   -0.02013    0.02573    0.03482
 36 Cu    0.00531    0.03469   -0.02930
 37 Cu   -0.03094    0.00528   -0.01298
 38 Cu   -0.02588    0.03795   -0.01037
 39 Cu    0.01812   -0.03427    0.01327
 40 Cu   -0.05382   -0.00065   -0.01005
 41 Cu   -0.00222   -0.00653   -0.01112
 42 Cu   -0.00690    0.00547   -0.04452
 43 Cu   -0.00970    0.01944    0.01398
 44 Cu    0.02386    0.01435   -0.00655
 45 Cu   -0.01637    0.02362    0.02453
 46 Cu    0.01502   -0.01854   -0.00903
 47 Cu   -0.00183   -0.00074   -0.00196
 48 Cu    0.04699   -0.02702   -0.01992
 49 Cu   -0.03677   -0.01815    0.00900
 50 Cu   -0.01697    0.03292    0.03038
 51 Cu    0.01142    0.01365   -0.04686
 52 Cu    0.02804   -0.00576    0.01054
 53 Cu    0.02133    0.02413    0.00876
 54 Cl   -0.05933    0.04483    0.04443
 55 Cl   -0.05126   -0.01849   -0.08455
 56 Cl   -0.06365    0.04634    0.05643
 57 Cl   -0.00524    0.00619   -0.05598
 58 Cl    0.01692    0.05723    0.03311
 59 Cl   -0.03607   -0.02045   -0.02712
 60 Cl    0.04495    0.05237   -0.03545
 61 Cl   -0.00585    0.01159   -0.00417
 62 Cl    0.04527   -0.05007   -0.08765
 63 Cl   -0.08282   -0.03614    0.07057
 64 Cl   -0.07904    0.00489   -0.03272
 65 Cl    0.02625   -0.00264    0.03074
 66 Cl    0.00981    0.01563    0.00898
 67 Cl    0.01823   -0.02155   -0.08360

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.878756    1.809333   10.000842    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.584919    0.540331   11.859074    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.262111    0.502609   11.814195    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.876271    1.821923   13.701815    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572973    0.513321   15.546467    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190683    0.496718   15.563915    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.885074    1.802520   17.415158    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.545978    0.476933   19.295521    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.180719    0.454426   19.190286    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.547064    3.135318   11.844079    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574757    3.118799   15.557751    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.575128    3.057878   19.346951    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.011742    1.837746    9.886784    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.795020    0.526116   11.740969    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.097348    1.808147   13.697651    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.822105    0.503702   15.553366    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.132694    1.812237   17.431890    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.844754    0.533128   19.379466    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.475213    1.757440    9.769782    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.452423    4.400412   10.149923    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.134383    3.087178   11.844688    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.761609    3.063583   11.870323    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.481777    1.798645   13.728271    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.483602    4.401055   13.704455    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197750    3.115532   15.572040    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.819911    3.113133   15.547674    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.533033    1.795963   17.416179    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.526589    4.398086   17.409685    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.274113    3.062299   19.254208    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.910090    3.128561   19.333999    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.833572    4.556973    9.918233    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.016764    7.133086   10.008387    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.573198    5.808186   11.819374    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.165169    5.745266   11.894072    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.866800    4.439640   13.704240    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.877934    7.067500   13.697795    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.596277    5.724838   15.568041    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.197584    5.732392   15.531961    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.926176    4.399119   17.409597    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.905594    7.062805   17.411118    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.624275    5.719492   19.154861    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.289053    5.776760   19.307774    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.048627    4.463081   10.135005    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.260999    7.085435    9.645563    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.834077    5.736451   11.921814    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.132003    4.424800   13.694280    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.141834    7.055880   13.713949    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.816534    5.716546   15.524767    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.130774    4.407926   17.406504    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.132096    7.029616   17.374456    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.784752    5.653203   19.259610    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.638271    6.982147   10.116257    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.516371    7.058533   13.698403    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.493504    7.008526   17.374056    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.944528    1.180621   21.007549    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.613490    2.215210   21.017353    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.607748    5.581033   21.302973    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.967061    4.473671   20.711212    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.989192    7.747683   21.240207    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.161591    6.830520   20.729205    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.216736    3.406328   21.342456    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.049757    0.297616    8.386879    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.942581    0.396515    7.395628    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.299907    3.358106    8.377833    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.257789    3.336925    8.373589    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.195398    6.207217    8.104671    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.676303    5.500588    8.432104    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.023809    1.794056    7.583823    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:05:24 -4597.264329  -2.28
iter:   2 03:06:43 -4597.819689  -2.69  -2.28
iter:   3 03:08:01 -4596.771801  -2.98  -2.19
iter:   4 03:09:19 -4596.420968  -4.31  -2.37
iter:   5 03:10:38 -4596.420466  -4.24  -2.79
iter:   6 03:11:56 -4596.387568c -3.99  -2.81
iter:   7 03:13:14 -4596.378356c -4.91  -2.88
iter:   8 03:14:32 -4596.372089c -4.66  -2.96
iter:   9 03:15:51 -4596.376024c -5.37  -3.30
iter:  10 03:17:09 -4596.366932c -5.06  -3.27
iter:  11 03:18:27 -4596.367522c -5.62  -3.26
iter:  12 03:19:46 -4596.368534c -5.68  -3.58
iter:  13 03:21:04 -4596.367230c -6.43  -3.89
iter:  14 03:22:22 -4596.368880c -6.14  -3.97
iter:  15 03:23:41 -4596.368421c -6.92  -3.98
iter:  16 03:24:59 -4596.367230c -6.65  -4.12c
iter:  17 03:26:17 -4596.367212c -7.07  -4.28c
iter:  18 03:27:36 -4596.367717c -7.41c -4.32c

Converged after 18 iterations.

Dipole moment: (-17.296346, -48.872451, -0.123836) |e|*Ang

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

Kinetic:       +570.755099
Potential:     -585.911198
External:        +0.000000
XC:            -4580.088791
Entropy (-ST):   -0.760402
Local:           -0.742626
--------------------------
Free energy:   -4596.747918
Extrapolated:  -4596.367717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.43110    1.83638
  0   345     -0.36356    1.70204
  0   346     -0.33303    1.61608
  0   347     -0.14449    0.77961

  1   344     -0.22555    1.17927
  1   345     -0.16990    0.90332
  1   346     -0.08049    0.50397
  1   347     -0.04549    0.38368


Fermi level: -0.18930

No gap

Forces in eV/Ang:
  0 Cu   -0.00495    0.03042    0.01167
  1 Cu    0.01300   -0.02934   -0.00177
  2 Cu    0.00774    0.03412   -0.01959
  3 Cu    0.01416   -0.03344   -0.00217
  4 Cu    0.04218   -0.02932   -0.03565
  5 Cu    0.00055   -0.00769    0.01729
  6 Cu   -0.05233   -0.02105    0.00642
  7 Cu    0.00790   -0.01802   -0.03706
  8 Cu    0.04051   -0.04448    0.01904
  9 Cu    0.01579    0.02128   -0.01261
 10 Cu    0.03050   -0.03528   -0.02223
 11 Cu    0.02154    0.00235   -0.03232
 12 Cu    0.03389   -0.03203    0.00891
 13 Cu    0.01117   -0.02438    0.02106
 14 Cu    0.03841   -0.02101    0.01160
 15 Cu   -0.02241    0.01193    0.04217
 16 Cu   -0.02464   -0.03453    0.01544
 17 Cu    0.02731    0.02079   -0.05922
 18 Cu   -0.00268    0.03463    0.10358
 19 Cu    0.00001    0.00807   -0.05494
 20 Cu    0.02196    0.05075    0.02694
 21 Cu    0.02670    0.00918   -0.01348
 22 Cu    0.02990   -0.01546   -0.02547
 23 Cu    0.00307    0.00725   -0.02050
 24 Cu   -0.02485   -0.02819   -0.04035
 25 Cu    0.00109   -0.01132   -0.03193
 26 Cu    0.06547   -0.01108    0.01125
 27 Cu    0.03008    0.02743   -0.02719
 28 Cu   -0.01841    0.02720   -0.00879
 29 Cu    0.00484    0.01057    0.03806
 30 Cu   -0.01319   -0.04509    0.01090
 31 Cu    0.02172    0.00325    0.06004
 32 Cu    0.04100   -0.04003   -0.00095
 33 Cu    0.03958   -0.00035    0.00711
 34 Cu    0.00931   -0.03171   -0.00886
 35 Cu   -0.00261    0.01982    0.00695
 36 Cu   -0.01505    0.02646    0.00694
 37 Cu   -0.00184    0.01586    0.00553
 38 Cu   -0.02622    0.05002    0.00378
 39 Cu    0.02800   -0.02782   -0.01439
 40 Cu   -0.01500   -0.03006   -0.03796
 41 Cu    0.02375    0.04066   -0.00490
 42 Cu    0.01980    0.00239   -0.05721
 43 Cu    0.00027   -0.01255    0.00630
 44 Cu   -0.04032   -0.00535    0.01148
 45 Cu   -0.02365    0.01063    0.02172
 46 Cu    0.00686    0.01729   -0.00656
 47 Cu    0.00994    0.01225    0.02079
 48 Cu   -0.00409   -0.04188    0.00461
 49 Cu   -0.03605    0.02505    0.04408
 50 Cu    0.00801    0.04765    0.02120
 51 Cu   -0.00546    0.03495   -0.01916
 52 Cu   -0.01038    0.01119    0.01887
 53 Cu    0.02096    0.04271    0.06147
 54 Cl   -0.03534    0.08575    0.03543
 55 Cl    0.01051   -0.03130   -0.05037
 56 Cl   -0.07734    0.00364   -0.01307
 57 Cl   -0.05056    0.00142    0.00649
 58 Cl   -0.02472    0.04599    0.05389
 59 Cl   -0.07023   -0.02163    0.01447
 60 Cl   -0.01895    0.01666   -0.02723
 61 Cl    0.01848   -0.00531   -0.03860
 62 Cl    0.09070   -0.01360   -0.04699
 63 Cl   -0.03339   -0.02713    0.08262
 64 Cl   -0.12531    0.02039   -0.06285
 65 Cl   -0.01028   -0.01229    0.02306
 66 Cl   -0.02171   -0.00468    0.00799
 67 Cl   -0.02878   -0.06998   -0.06528

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881961    1.814470    9.999534    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.593588    0.536671   11.856774    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.258471    0.496443   11.825151    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874987    1.821972   13.704827    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572876    0.511361   15.539038    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193993    0.489466   15.568441    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.883010    1.791619   17.420116    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.539433    0.464499   19.319714    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.163516    0.458146   19.207190    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.547870    3.137019   11.842076    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581727    3.122781   15.558357    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.608299    3.047559   19.352821    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.036281    1.842700    9.886834    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.805549    0.523217   11.748243    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.098760    1.813349   13.699266    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.816472    0.498966   15.560919    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.147471    1.796649   17.423582    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.839377    0.516614   19.356674    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.491901    1.756330    9.826739    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.450863    4.408082   10.154019    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.135640    3.090659   11.850859    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.769394    3.064068   11.871254    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.481424    1.794045   13.726477    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.478035    4.401936   13.707250    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196775    3.109535   15.568994    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.823805    3.105718   15.549742    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.531803    1.786061   17.412041    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.541094    4.400053   17.399172    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.271206    3.074842   19.226996    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.934660    3.098263   19.287339    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.817738    4.548105    9.917661    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.019702    7.139259   10.011944    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.569969    5.806154   11.806497    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.160745    5.752106   11.895120    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.858001    4.441392   13.699837    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.873340    7.073507   13.698410    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.598610    5.729532   15.564553    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191323    5.733517   15.528252    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.930621    4.402007   17.409424    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.906353    7.050671   17.421662    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.628181    5.701077   19.169927    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.295288    5.766897   19.311585    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.047746    4.453045   10.113478    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.263153    7.083355    9.640461    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.837811    5.732533   11.915573    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.127791    4.426809   13.697910    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.144512    7.047786   13.712535    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.815652    5.712009   15.522480    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.147913    4.403898   17.407432    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.122563    7.012703   17.384756    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.779777    5.635880   19.288651    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.639990    6.986634   10.107773    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.520810    7.054521   13.697904    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.492280    7.004677   17.382590    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.929893    1.156717   21.057878    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.579738    2.259265   20.968059    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.585869    5.661015   21.340192    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.987474    4.471634   20.730016    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.952225    7.798679   21.274445    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.160706    6.843781   20.721655    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.198602    3.446575   21.301553    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.066818    0.311039    8.372842    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.991618    0.389975    7.332982    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.283086    3.320794    8.411529    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.219887    3.340974    8.317295    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.221082    6.200549    8.107455    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.668367    5.514795    8.422858    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.007775    1.780271    7.556851    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:29:40 -4596.715151  -2.12
iter:   2 03:31:00 -4597.272945  -2.96  -2.41
iter:   3 03:32:22 -4596.544549  -3.32  -2.30
iter:   4 03:33:42 -4596.472586  -4.40  -2.59
iter:   5 03:35:03 -4596.515545c -4.16  -2.74
iter:   6 03:36:23 -4596.457867c -3.73  -2.67
iter:   7 03:37:44 -4596.435248c -5.23  -2.72
iter:   8 03:39:05 -4596.406127c -4.59  -2.77
iter:   9 03:40:26 -4596.409504c -4.56  -3.12
iter:  10 03:41:47 -4596.399876c -5.19  -3.22
iter:  11 03:43:08 -4596.420001c -5.08  -3.27
iter:  12 03:44:29 -4596.404453c -5.19  -3.16
iter:  13 03:45:49 -4596.407034c -6.13  -3.61
iter:  14 03:47:10 -4596.401402c -5.86  -3.51
iter:  15 03:48:30 -4596.399837c -6.01  -3.91
iter:  16 03:49:51 -4596.402880c -6.20  -3.86
iter:  17 03:51:12 -4596.401768c -7.12  -3.98
iter:  18 03:52:33 -4596.400541c -6.77  -4.24c
iter:  19 03:53:54 -4596.401637c -6.89  -4.26c
iter:  20 03:55:14 -4596.401247c -7.37  -4.45c
iter:  21 03:56:35 -4596.401349c -7.81c -4.65c

Converged after 21 iterations.

Dipole moment: (-19.188274, -53.790370, -0.169535) |e|*Ang

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

Kinetic:       +568.226886
Potential:     -583.947011
External:        +0.000000
XC:            -4579.562007
Entropy (-ST):   -0.751726
Local:           -0.743354
--------------------------
Free energy:   -4596.777211
Extrapolated:  -4596.401349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.42899    1.85703
  0   345     -0.35647    1.72564
  0   346     -0.31978    1.62672
  0   347     -0.12771    0.77937

  1   344     -0.21294    1.19910
  1   345     -0.14683    0.87198
  1   346     -0.07096    0.53155
  1   347     -0.04010    0.42004


Fermi level: -0.17258

No gap

Forces in eV/Ang:
  0 Cu    0.01950   -0.00083    0.03305
  1 Cu    0.00610    0.00509    0.02020
  2 Cu    0.03136    0.03334   -0.04618
  3 Cu    0.02556   -0.04040   -0.01351
  4 Cu    0.04950   -0.04877   -0.00564
  5 Cu   -0.02393   -0.01073    0.00010
  6 Cu   -0.03552   -0.00741   -0.02369
  7 Cu    0.02047    0.01232    0.01126
  8 Cu    0.02882   -0.02218    0.04446
  9 Cu    0.01164    0.02085   -0.01879
 10 Cu    0.01549   -0.05692   -0.02725
 11 Cu   -0.01913   -0.02014   -0.02932
 12 Cu    0.01384   -0.04714    0.03422
 13 Cu   -0.01037   -0.01323   -0.00419
 14 Cu    0.04295   -0.04334    0.02140
 15 Cu    0.00464    0.00202    0.02274
 16 Cu   -0.03047   -0.03059    0.01688
 17 Cu    0.05799    0.01611   -0.02654
 18 Cu   -0.00510    0.05761    0.12299
 19 Cu    0.00578    0.00425   -0.05704
 20 Cu    0.01110    0.04805    0.03833
 21 Cu    0.01192    0.02849   -0.01486
 22 Cu    0.04351   -0.00725   -0.00872
 23 Cu    0.02237   -0.01071   -0.03873
 24 Cu   -0.01016   -0.01128   -0.01561
 25 Cu   -0.00233   -0.00093   -0.02945
 26 Cu    0.05776   -0.01422    0.00833
 27 Cu    0.00858    0.03617   -0.01555
 28 Cu   -0.02560    0.03864   -0.05530
 29 Cu   -0.02790    0.06944    0.09030
 30 Cu    0.01295   -0.00993    0.01987
 31 Cu    0.01685   -0.01853    0.05091
 32 Cu    0.03211   -0.04407    0.03278
 33 Cu    0.05697   -0.02303    0.00479
 34 Cu    0.03940   -0.02350    0.00160
 35 Cu    0.01864    0.00155   -0.01319
 36 Cu   -0.03219    0.00799    0.03553
 37 Cu    0.02983    0.01307    0.01348
 38 Cu   -0.00613    0.03018   -0.01318
 39 Cu    0.02404   -0.00737   -0.04470
 40 Cu   -0.00955   -0.01089   -0.02931
 41 Cu    0.01900    0.05226    0.00364
 42 Cu    0.01075    0.01138   -0.02413
 43 Cu    0.01517   -0.01396    0.03606
 44 Cu   -0.05956   -0.00884   -0.00263
 45 Cu   -0.01670   -0.00675    0.00769
 46 Cu   -0.00231    0.03996   -0.00230
 47 Cu    0.01132    0.02355    0.03963
 48 Cu   -0.04172   -0.03637   -0.00567
 49 Cu   -0.02010    0.04701    0.04611
 50 Cu    0.01205    0.02295    0.01251
 51 Cu    0.00134    0.04480    0.00989
 52 Cu   -0.02552    0.01459    0.02748
 53 Cu    0.01568    0.03878    0.06388
 54 Cl   -0.01961    0.13202   -0.03115
 55 Cl    0.07271   -0.10374    0.01365
 56 Cl   -0.05147   -0.08101   -0.06575
 57 Cl   -0.07892    0.03459    0.00093
 58 Cl   -0.04249    0.04597    0.01229
 59 Cl   -0.05638   -0.02527    0.02937
 60 Cl   -0.05687    0.00742   -0.03038
 61 Cl    0.02862    0.02928   -0.03943
 62 Cl    0.15782    0.05168   -0.06161
 63 Cl    0.00157   -0.04201    0.05664
 64 Cl   -0.18249   -0.02774   -0.12868
 65 Cl   -0.03423   -0.04321    0.03288
 66 Cl   -0.05128   -0.00841   -0.00602
 67 Cl   -0.08727   -0.09923   -0.09166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.883336    1.820652   10.002232    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.622485    0.526031   11.860673    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.256418    0.484608   11.837970    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882996    1.822989   13.709979    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582847    0.510521   15.522829    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.207869    0.479662   15.572358    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.886265    1.769657   17.424158    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.542661    0.438693   19.359643    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.142332    0.468105   19.257949    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.549750    3.134759   11.839388    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.598712    3.134151   15.556253    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.651832    3.016319   19.366163    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.072695    1.832955    9.886722    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.831594    0.518659   11.773985    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110312    1.826527   13.707145    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810004    0.494743   15.575786    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.180057    1.763263   17.403403    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.844646    0.484268   19.309775    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.515992    1.768661    9.949116    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.451669    4.428872   10.162246    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.142635    3.098019   11.865740    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.789765    3.070987   11.869907    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.489692    1.787216   13.718662    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.469374    4.401805   13.707615    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199263    3.101334   15.563412    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.830642    3.091610   15.553505    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.537133    1.771139   17.414260    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.566869    4.410458   17.376331    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.256917    3.116926   19.163120    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.968021    3.056683   19.235104    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.793393    4.521928    9.940978    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.027118    7.137598   10.039187    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.564958    5.797999   11.789440    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.165307    5.767354   11.904252    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.841363    4.447793   13.688094    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.872383    7.090264   13.700706    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.595102    5.743720   15.559618    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.179042    5.737696   15.519908    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.933320    4.410347   17.400995    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.906344    7.027811   17.431916    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.616532    5.669945   19.188649    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.298333    5.756141   19.304867    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.047785    4.433296   10.072174    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.273315    7.086484    9.649342    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.843399    5.730947   11.896726    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112822    4.431964   13.702754    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.153316    7.035383   13.710970    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813006    5.701042   15.522823    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.172633    4.389416   17.407744    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.098754    6.989573   17.404569    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.763243    5.606157   19.336754    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.652710    6.997874   10.079727    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.538014    7.047429   13.707314    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.493067    7.005842   17.396831    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.898234    1.167016   21.130433    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.543892    2.297577   20.881009    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.532954    5.759755   21.395087    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.999713    4.485448   20.746000    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.896942    7.890213   21.317439    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.144355    6.861316   20.711321    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.162613    3.520491   21.234897    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.079153    0.342456    8.345394    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.098819    0.378694    7.222206    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.246466    3.248634    8.485617    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.128634    3.334310    8.203606    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.259462    6.174459    8.134011    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.651529    5.537176    8.401314    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.961403    1.744938    7.486360    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:58:41 -4597.312584  -1.60
iter:   2 04:00:02 -4597.112821  -2.62  -2.21
iter:   3 04:01:22 -4596.807153  -3.37  -2.31
iter:   4 04:02:42 -4596.715466  -4.04  -2.41
iter:   5 04:04:03 -4596.783729c -3.51  -2.47
iter:   6 04:05:23 -4596.547747c -3.28  -2.46
iter:   7 04:06:44 -4596.516968c -4.69  -2.65
iter:   8 04:08:05 -4596.504303c -4.53  -2.74
iter:   9 04:09:25 -4596.528498c -3.81  -2.88
iter:  10 04:10:46 -4596.512489c -4.39  -2.97
iter:  11 04:12:06 -4596.521904c -4.78  -3.05
iter:  12 04:13:27 -4596.506459c -4.95  -3.09
iter:  13 04:14:48 -4596.486370c -4.57  -3.27
iter:  14 04:16:08 -4596.491448c -5.44  -3.33
iter:  15 04:17:29 -4596.487820c -5.73  -3.64
iter:  16 04:18:50 -4596.488137c -5.97  -3.79
iter:  17 04:20:12 -4596.492366c -6.05  -3.87
iter:  18 04:21:33 -4596.489194c -6.56  -3.80
iter:  19 04:22:55 -4596.488414c -6.56  -4.08c
iter:  20 04:24:16 -4596.488817c -6.99  -4.17c
iter:  21 04:25:37 -4596.488938c -6.88  -4.34c
iter:  22 04:26:58 -4596.488752c -7.61c -4.51c

Converged after 22 iterations.

Dipole moment: (-23.268683, -62.957236, -0.308275) |e|*Ang

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

Kinetic:       +566.297839
Potential:     -582.425415
External:        +0.000000
XC:            -4579.266920
Entropy (-ST):   -0.715135
Local:           -0.736688
--------------------------
Free energy:   -4596.846319
Extrapolated:  -4596.488752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.40400    1.89006
  0   345     -0.32322    1.76919
  0   346     -0.27000    1.63649
  0   347     -0.07755    0.79303

  1   344     -0.18654    1.32296
  1   345     -0.08847    0.84580
  1   346     -0.04425    0.64031
  1   347      0.01222    0.42240


Fermi level: -0.11955

No gap

Forces in eV/Ang:
  0 Cu    0.04237   -0.08096    0.09672
  1 Cu   -0.02600    0.07270    0.04024
  2 Cu    0.06560    0.01233   -0.04367
  3 Cu    0.03602   -0.04547   -0.03444
  4 Cu    0.04480   -0.08119    0.05084
  5 Cu   -0.05804   -0.00879   -0.00957
  6 Cu    0.00649    0.02960   -0.05277
  7 Cu    0.00052    0.06159    0.05521
  8 Cu    0.02389    0.03195    0.01353
  9 Cu    0.00017    0.02442   -0.01213
 10 Cu   -0.02128   -0.09960   -0.03195
 11 Cu   -0.06710   -0.02098   -0.03306
 12 Cu    0.01615   -0.01809    0.11694
 13 Cu   -0.03615    0.00179   -0.04713
 14 Cu    0.04214   -0.08056    0.02193
 15 Cu    0.05547   -0.02485   -0.01964
 16 Cu   -0.06668    0.02182    0.06190
 17 Cu    0.08568    0.01250    0.06474
 18 Cu   -0.00385    0.05272    0.13260
 19 Cu    0.00132   -0.01680   -0.06313
 20 Cu   -0.02690    0.05523    0.06314
 21 Cu    0.00280    0.05216    0.01352
 22 Cu    0.05948    0.00356    0.03117
 23 Cu    0.05936   -0.02511   -0.03996
 24 Cu    0.01885    0.01230    0.03258
 25 Cu   -0.00136    0.01919   -0.02098
 26 Cu    0.02786   -0.00288   -0.01848
 27 Cu   -0.04101    0.02479    0.02574
 28 Cu    0.03301   -0.03163   -0.01725
 29 Cu   -0.06450    0.14312    0.06260
 30 Cu    0.06556    0.06798    0.03102
 31 Cu    0.01861   -0.04333    0.01155
 32 Cu    0.01142   -0.04433    0.11250
 33 Cu    0.06811   -0.06345    0.00681
 34 Cu    0.07934   -0.00486    0.04411
 35 Cu    0.03723   -0.05638   -0.03664
 36 Cu   -0.04297   -0.04659    0.07107
 37 Cu    0.08039    0.00020    0.02755
 38 Cu    0.00058    0.00109   -0.04756
 39 Cu    0.02550    0.03028   -0.07640
 40 Cu    0.02009    0.02633   -0.03212
 41 Cu   -0.00063    0.07341    0.04265
 42 Cu    0.01299    0.00108    0.00787
 43 Cu    0.04137   -0.02560    0.13281
 44 Cu   -0.06081   -0.00787    0.01459
 45 Cu    0.02897   -0.03221   -0.01062
 46 Cu   -0.02133    0.06885   -0.00370
 47 Cu    0.02619    0.06341    0.05067
 48 Cu   -0.09646   -0.02489   -0.02117
 49 Cu    0.02341    0.06345    0.04185
 50 Cu    0.01357   -0.00454   -0.00098
 51 Cu   -0.02705    0.07991    0.05399
 52 Cu   -0.05100    0.01536    0.01167
 53 Cu    0.00449    0.03030    0.07093
 54 Cl    0.01650    0.19446   -0.10196
 55 Cl    0.05170   -0.19506    0.09000
 56 Cl    0.03359   -0.18091   -0.16113
 57 Cl   -0.10168    0.03943   -0.01490
 58 Cl   -0.10636    0.00467   -0.05770
 59 Cl    0.00602    0.00111    0.07303
 60 Cl   -0.10093    0.00581    0.01919
 61 Cl    0.05284    0.04015   -0.04067
 62 Cl    0.34730    0.25840   -0.13684
 63 Cl    0.07050   -0.02601   -0.10647
 64 Cl   -0.31723   -0.15815   -0.27975
 65 Cl   -0.07403   -0.10209    0.03649
 66 Cl   -0.09645    0.01325   -0.06504
 67 Cl   -0.23491   -0.16853   -0.21227

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.885115    1.828650   10.005723    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.659876    0.512263   11.865718    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.253761    0.469295   11.854556    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893359    1.824305   13.716644    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.595748    0.509435   15.501856    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.225824    0.466976   15.577426    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890477    1.741239   17.429389    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.546837    0.405301   19.411310    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.114922    0.480992   19.323627    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.552183    3.131836   11.835911    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.620689    3.148864   15.553529    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.708161    2.975896   19.383426    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.119812    1.820344    9.886576    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.865296    0.512762   11.807293    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.125260    1.843579   13.717339    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801634    0.489279   15.595023    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.222222    1.720063   17.377294    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.851465    0.442415   19.249091    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.547165    1.784616   10.107464    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.452711    4.455774   10.172891    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.151686    3.107542   11.884995    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.816122    3.079939   11.868165    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500391    1.778380   13.708550    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.458166    4.401635   13.708086    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.202483    3.090723   15.556189    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.839488    3.073355   15.558373    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.544030    1.751830   17.417130    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.600220    4.423922   17.346775    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.238428    3.171379   19.080469    ( 0.0000,  0.0000,  0.0000)
  29 Cu     6.011188    3.002880   19.167515    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.761891    4.488057    9.971148    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.036715    7.135449   10.074438    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.558475    5.787447   11.767369    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.171210    5.787085   11.916068    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.819834    4.456074   13.672899    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.871144    7.111945   13.703678    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.590564    5.762077   15.553234    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.163152    5.743103   15.509110    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.936813    4.421139   17.390088    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.906333    6.998231   17.445184    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.601458    5.629663   19.212874    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.302273    5.742223   19.296174    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.047836    4.407742   10.018729    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.286464    7.090532    9.660833    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.850629    5.728895   11.872339    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.093454    4.438633   13.709021    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.164708    7.019334   13.708944    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809583    5.686851   15.523267    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.204619    4.370676   17.408147    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.067947    6.959643   17.430206    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.741849    5.567697   19.398996    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.669170    7.012417   10.043436    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.560274    7.038253   13.719491    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.494086    7.007349   17.415257    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.857269    1.180342   21.224314    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.497509    2.347151   20.768372    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.464486    5.887519   21.466118    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.015549    4.503321   20.766683    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.825409    8.008654   21.373072    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.123197    6.884006   20.697948    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.116044    3.616134   21.148648    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.095114    0.383108    8.309879    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.237531    0.364097    7.078868    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.199081    3.155262    8.581483    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.010557    3.325687    8.056499    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.309124    6.140701    8.168373    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.629742    5.566137    8.373438    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.901401    1.699219    7.395149    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:29:06 -4598.074489  -1.38
iter:   2 04:30:26 -4597.770631  -2.40  -2.13
iter:   3 04:31:48 -4596.858800  -3.16  -2.15
iter:   4 04:33:08 -4596.579168  -2.93  -2.33
iter:   5 04:34:27 -4596.514893c -3.80  -2.52
iter:   6 04:35:48 -4596.527211c -3.58  -2.64
iter:   7 04:37:09 -4596.466313c -4.10  -2.72
iter:   8 04:38:30 -4596.475661c -3.70  -2.87
iter:   9 04:39:52 -4596.466783c -4.80  -3.10
iter:  10 04:41:12 -4596.459190c -4.15  -3.22
iter:  11 04:42:32 -4596.458990c -5.05  -3.40
iter:  12 04:43:52 -4596.456249c -5.27  -3.53
iter:  13 04:45:11 -4596.456968c -6.12  -3.71
iter:  14 04:46:31 -4596.455602c -5.62  -3.79
iter:  15 04:47:51 -4596.456869c -5.89  -3.86
iter:  16 04:49:11 -4596.456151c -6.52  -3.96
iter:  17 04:50:30 -4596.455609c -6.19  -4.11c
iter:  18 04:51:50 -4596.456319c -6.52  -4.10c
iter:  19 04:53:10 -4596.455914c -6.96  -4.39c
iter:  20 04:54:29 -4596.456205c -7.16  -4.44c
iter:  21 04:55:49 -4596.456045c -7.59c -4.73c

Converged after 21 iterations.

Dipole moment: (-26.995658, -72.096224, -0.448003) |e|*Ang

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

Kinetic:       +567.896803
Potential:     -583.652090
External:        +0.000000
XC:            -4579.641488
Entropy (-ST):   -0.669157
Local:           -0.724691
--------------------------
Free energy:   -4596.790623
Extrapolated:  -4596.456045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37761    1.89904
  0   345     -0.30516    1.80226
  0   346     -0.23037    1.62365
  0   347     -0.04396    0.80158

  1   344     -0.18471    1.46420
  1   345     -0.06133    0.88626
  1   346     -0.02508    0.71282
  1   347      0.04487    0.43156


Fermi level: -0.08418

No gap

Forces in eV/Ang:
  0 Cu   -0.00962   -0.27348    0.26132
  1 Cu   -0.07956    0.16591    0.05829
  2 Cu    0.08598   -0.03273   -0.02875
  3 Cu    0.04710   -0.04910   -0.06985
  4 Cu    0.05222   -0.12354    0.11208
  5 Cu   -0.10884   -0.00517   -0.02046
  6 Cu    0.07783    0.07568   -0.09459
  7 Cu   -0.06131    0.13322    0.14064
  8 Cu    0.01831    0.11308   -0.05457
  9 Cu   -0.02661    0.01670    0.02007
 10 Cu   -0.07537   -0.15912   -0.04306
 11 Cu   -0.17231   -0.01411    0.01569
 12 Cu   -0.02216    0.04368    0.11352
 13 Cu   -0.04492   -0.00754   -0.07293
 14 Cu    0.04245   -0.12470    0.01738
 15 Cu    0.12359   -0.05772   -0.08495
 16 Cu   -0.12859    0.08982    0.12426
 17 Cu    0.11828    0.02427    0.24550
 18 Cu   -0.02509   -0.00442   -0.14593
 19 Cu   -0.02808   -0.07595   -0.11624
 20 Cu   -0.09033    0.08668    0.11544
 21 Cu    0.03431    0.13131    0.10483
 22 Cu    0.07912    0.02113    0.07319
 23 Cu    0.10950   -0.03856   -0.04057
 24 Cu    0.06211    0.04180    0.09575
 25 Cu   -0.00005    0.04652   -0.00860
 26 Cu   -0.02680    0.01609   -0.06489
 27 Cu   -0.10687    0.00927    0.10770
 28 Cu    0.13091   -0.16776    0.04604
 29 Cu   -0.12587    0.22867    0.07711
 30 Cu    0.16009    0.18680    0.01074
 31 Cu    0.01221   -0.07101   -0.09198
 32 Cu   -0.02111   -0.03245    0.22386
 33 Cu    0.07903   -0.13635    0.01269
 34 Cu    0.13018    0.01722    0.08913
 35 Cu    0.07082   -0.13912   -0.05069
 36 Cu   -0.05456   -0.12422    0.12008
 37 Cu    0.14685   -0.01947    0.03996
 38 Cu   -0.02830   -0.00516   -0.13344
 39 Cu    0.03388    0.07641   -0.13491
 40 Cu    0.06056    0.07999   -0.03403
 41 Cu   -0.03174    0.13038    0.11023
 42 Cu   -0.00177   -0.02473   -0.02808
 43 Cu    0.06408   -0.03245    0.22117
 44 Cu   -0.06078    0.00407    0.05216
 45 Cu    0.08882   -0.06781   -0.03811
 46 Cu   -0.04918    0.11134   -0.01664
 47 Cu    0.05688    0.12949    0.05230
 48 Cu   -0.16112   -0.00596   -0.07274
 49 Cu    0.07813    0.07143    0.01760
 50 Cu    0.01622   -0.04844   -0.00913
 51 Cu   -0.06896    0.13064    0.08982
 52 Cu   -0.08861    0.01389   -0.01347
 53 Cu   -0.02035    0.01468    0.07503
 54 Cl    0.08197    0.35172   -0.21518
 55 Cl    0.05796   -0.34533    0.21657
 56 Cl    0.12552   -0.36931   -0.31183
 57 Cl   -0.13722    0.02399   -0.02176
 58 Cl   -0.17175   -0.03805   -0.20452
 59 Cl    0.10786    0.06905    0.13456
 60 Cl   -0.13274   -0.00894    0.04738
 61 Cl    0.00005    0.02899    0.02053
 62 Cl    0.20318    0.25997   -0.17056
 63 Cl    0.31771    0.13547   -0.41728
 64 Cl   -0.31589   -0.23110   -0.21326
 65 Cl   -0.13515   -0.14890    0.07596
 66 Cl   -0.12914   -0.00039   -0.04791
 67 Cl   -0.16774   -0.10082   -0.25207

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.883920    1.823278   10.003378    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.634764    0.521509   11.862330    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.255545    0.479579   11.843417    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.886399    1.823421   13.712168    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.587084    0.510164   15.515942    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.213766    0.475496   15.574022    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.887648    1.760324   17.425876    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.544032    0.427727   19.376611    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.133331    0.472337   19.279518    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.550549    3.133799   11.838246    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.605929    3.138983   15.555358    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.670331    3.003044   19.371832    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.088168    1.828813    9.886674    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.842662    0.516723   11.784924    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115221    1.832127   13.710492    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807255    0.492949   15.582103    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.193904    1.749076   17.394829    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.846886    0.470523   19.289846    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.526230    1.773900   10.001118    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.452011    4.437707   10.165742    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.145607    3.101146   11.872063    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.798421    3.073927   11.869335    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493205    1.784314   13.715341    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.465693    4.401749   13.707769    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.200321    3.097849   15.561040    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.833547    3.085615   15.555104    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.539398    1.764798   17.415202    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.577822    4.414880   17.366625    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.250845    3.134809   19.135977    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.982197    3.039013   19.212907    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.783048    4.510804    9.950886    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.030270    7.136892   10.050763    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.562829    5.794534   11.782192    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.167246    5.773834   11.908132    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.834293    4.450512   13.683104    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.871976    7.097384   13.701682    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.593612    5.749748   15.557522    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.173824    5.739471   15.516362    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.934467    4.413891   17.397413    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.906341    7.018097   17.436273    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.611581    5.656716   19.196604    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.299627    5.751571   19.302012    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.047802    4.424904   10.054623    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.277633    7.087813    9.653115    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.845773    5.730273   11.888717    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.106462    4.434154   13.704812    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.157057    7.030112   13.710304    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811882    5.696382   15.522969    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.183137    4.383262   17.407876    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.088637    6.979744   17.412988    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.756217    5.593527   19.357194    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.658116    7.002650   10.067809    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.545324    7.044416   13.711313    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.493402    7.006336   17.402882    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.884781    1.171392   21.161264    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.528660    2.313857   20.844019    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.510469    5.801713   21.418414    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.004913    4.491317   20.752792    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.873450    7.929110   21.335709    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.137406    6.868767   20.706929    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.147319    3.551900   21.206572    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.084395    0.355806    8.333731    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.144373    0.373900    7.175133    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.230904    3.217970    8.517100    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.089857    3.331478    8.155295    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.275771    6.163373    8.145295    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.644374    5.546687    8.392159    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.941698    1.729924    7.456406    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:57:55 -4597.732180  -1.74
iter:   2 04:59:15 -4600.995742  -2.27  -2.08
iter:   3 05:00:35 -4597.730826  -2.36  -1.98
iter:   4 05:01:55 -4596.792309  -3.73  -2.13
iter:   5 05:03:14 -4596.724218  -3.42  -2.47
iter:   6 05:04:33 -4596.602275c -3.63  -2.56
iter:   7 05:05:53 -4596.558638c -4.05  -2.68
iter:   8 05:07:12 -4596.519224c -3.93  -2.71
iter:   9 05:08:32 -4596.511069c -4.43  -3.01
iter:  10 05:09:52 -4596.510338c -4.97  -3.09
iter:  11 05:11:11 -4596.516792c -4.97  -3.18
iter:  12 05:12:31 -4596.509147c -5.43  -3.32
iter:  13 05:13:51 -4596.508931c -5.13  -3.36
iter:  14 05:15:10 -4596.511033c -5.69  -3.50
iter:  15 05:16:29 -4596.513137c -5.70  -3.80
iter:  16 05:17:49 -4596.510120c -6.05  -3.81
iter:  17 05:19:09 -4596.511207c -6.47  -4.03c
iter:  18 05:20:28 -4596.510678c -6.49  -4.19c
iter:  19 05:21:48 -4596.510741c -7.56c -4.37c

Converged after 19 iterations.

Dipole moment: (-24.745050, -66.526450, -0.373238) |e|*Ang

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

Kinetic:       +566.183278
Potential:     -582.349522
External:        +0.000000
XC:            -4579.277842
Entropy (-ST):   -0.694543
Local:           -0.719382
--------------------------
Free energy:   -4596.858012
Extrapolated:  -4596.510741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38953    1.89805
  0   345     -0.30864    1.78476
  0   346     -0.24760    1.63658
  0   347     -0.05599    0.79722

  1   344     -0.17693    1.37916
  1   345     -0.06712    0.85115
  1   346     -0.03160    0.68364
  1   347      0.03500    0.42125


Fermi level: -0.09712

No gap

Forces in eV/Ang:
  0 Cu    0.04241   -0.12808    0.13846
  1 Cu   -0.04357    0.10240    0.05086
  2 Cu    0.07580   -0.00041   -0.04138
  3 Cu    0.03906   -0.04691   -0.04544
  4 Cu    0.04539   -0.09492    0.07216
  5 Cu   -0.07590   -0.00662   -0.01400
  6 Cu    0.02844    0.04695   -0.06850
  7 Cu   -0.01783    0.08407    0.07794
  8 Cu    0.02566    0.05691   -0.01118
  9 Cu   -0.00428    0.02692   -0.00301
 10 Cu   -0.03922   -0.12074   -0.03878
 11 Cu   -0.10163   -0.01747   -0.02134
 12 Cu    0.00446   -0.00098    0.13099
 13 Cu   -0.04708    0.00252   -0.06392
 14 Cu    0.04198   -0.09604    0.02288
 15 Cu    0.07851   -0.03655   -0.04533
 16 Cu   -0.09026    0.04698    0.08491
 17 Cu    0.09645    0.01648    0.12154
 18 Cu   -0.00824    0.04114    0.07273
 19 Cu   -0.01011   -0.03753   -0.07532
 20 Cu   -0.04669    0.06587    0.07784
 21 Cu    0.00165    0.07147    0.03590
 22 Cu    0.06586    0.00970    0.04880
 23 Cu    0.07651   -0.02987   -0.04248
 24 Cu    0.03240    0.02147    0.04964
 25 Cu   -0.00169    0.02911   -0.01995
 26 Cu    0.01277    0.00351   -0.03219
 27 Cu   -0.06308    0.02135    0.05304
 28 Cu    0.06825   -0.07313    0.00622
 29 Cu   -0.08840    0.17355    0.06383
 30 Cu    0.09681    0.10720    0.03222
 31 Cu    0.01701   -0.05563   -0.01617
 32 Cu    0.00469   -0.04361    0.15187
 33 Cu    0.07190   -0.08794    0.00602
 34 Cu    0.09841    0.00078    0.06006
 35 Cu    0.04641   -0.08334   -0.04383
 36 Cu   -0.04491   -0.07398    0.08668
 37 Cu    0.10198   -0.00477    0.03051
 38 Cu   -0.00508   -0.00556   -0.07043
 39 Cu    0.02637    0.04785   -0.09579
 40 Cu    0.03191    0.04805   -0.03517
 41 Cu   -0.00875    0.08897    0.06419
 42 Cu    0.00971   -0.00447    0.01183
 43 Cu    0.05103   -0.02731    0.17076
 44 Cu   -0.06466   -0.00469    0.03198
 45 Cu    0.04988   -0.04524   -0.02170
 46 Cu   -0.02956    0.08168   -0.00691
 47 Cu    0.03449    0.08534    0.05370
 48 Cu   -0.12235   -0.01702   -0.03485
 49 Cu    0.04262    0.06951    0.03483
 50 Cu    0.01399   -0.01674   -0.00595
 51 Cu   -0.04144    0.09429    0.07405
 52 Cu   -0.06508    0.01685    0.00198
 53 Cu   -0.00101    0.02581    0.07025
 54 Cl    0.03922    0.24204   -0.13299
 55 Cl    0.06031   -0.24047    0.12037
 56 Cl    0.06262   -0.24052   -0.21781
 57 Cl   -0.10605    0.03364   -0.01500
 58 Cl   -0.14275   -0.01642   -0.10854
 59 Cl    0.04586    0.02241    0.09824
 60 Cl   -0.11381   -0.00364    0.03381
 61 Cl    0.04471    0.04119   -0.03335
 62 Cl    0.38196    0.32344   -0.11912
 63 Cl    0.13850    0.00732   -0.18640
 64 Cl   -0.36060   -0.21360   -0.29360
 65 Cl   -0.09542   -0.13106    0.04861
 66 Cl   -0.11053    0.01549   -0.07913
 67 Cl   -0.26392   -0.17975   -0.21460

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881954    1.822541   10.013115    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.665901    0.512353   11.866964    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.255475    0.472319   11.852625    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.902345    1.817999   13.710438    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.604785    0.502499   15.498173    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.228104    0.468393   15.581069    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890847    1.741757   17.429656    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.552431    0.407443   19.416217    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.126477    0.486968   19.336554    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556302    3.134628   11.835895    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.624927    3.140838   15.547824    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.704549    2.973453   19.382999    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.132149    1.813582    9.900173    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.872714    0.506396   11.816697    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.136938    1.840506   13.719674    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803209    0.490638   15.600101    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.220799    1.714532   17.379523    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.866334    0.438158   19.247109    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.551394    1.795181   10.150749    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.453774    4.458846   10.165196    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.154571    3.122253   11.894185    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.830480    3.087621   11.869291    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.510995    1.777318   13.703897    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.462245    4.404264   13.706544    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.203099    3.087315   15.553201    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.840310    3.072388   15.552218    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.550118    1.757491   17.421294    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.599472    4.431065   17.344088    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.237180    3.178280   19.077801    ( 0.0000,  0.0000,  0.0000)
  29 Cu     6.007403    3.012350   19.176840    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.764320    4.484947    9.983012    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.039895    7.129223   10.086148    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.564354    5.777197   11.775421    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.181464    5.787241   11.919894    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.821844    4.454659   13.674860    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.871428    7.111592   13.705076    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.585422    5.764420   15.555979    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.165387    5.745018   15.509696    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.929682    4.431342   17.381332    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.912080    6.994447   17.440173    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.589887    5.630637   19.209180    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.293032    5.755256   19.300773    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.052392    4.403492   10.003853    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.289809    7.089916    9.689392    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.849067    5.732569   11.870662    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.092598    4.440644   13.711240    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.165038    7.024055   13.704891    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812127    5.694347   15.528912    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.202210    4.359164   17.402853    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.064238    6.962391   17.437069    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.736974    5.568617   19.400388    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.668372    7.025712   10.038057    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.561512    7.039029   13.722083    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.495963    7.018192   17.427734    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.854173    1.227163   21.222014    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.506569    2.311029   20.755982    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.447189    5.855773   21.450672    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.993606    4.513137   20.766566    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.813068    8.024094   21.367943    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.110750    6.883041   20.707005    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.107028    3.624036   21.148638    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.091400    0.379923    8.292445    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.291952    0.386400    7.065817    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.194096    3.145561    8.583285    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.042212    3.297986    8.008884    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.296504    6.125183    8.186394    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.621108    5.568970    8.362316    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.872891    1.668259    7.355157    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:23:53 -4598.106104  -1.52
iter:   2 05:25:13 -4598.135317  -2.42  -2.13
iter:   3 05:26:33 -4596.882893  -3.17  -2.11
iter:   4 05:27:52 -4596.667260  -2.92  -2.37
iter:   5 05:29:11 -4596.640502c -3.37  -2.60
iter:   6 05:30:30 -4596.557788c -4.03  -2.62
iter:   7 05:31:50 -4596.543903c -4.15  -2.85
iter:   8 05:33:10 -4596.553465c -3.97  -2.97
iter:   9 05:34:30 -4596.543916c -4.84  -3.05
iter:  10 05:35:49 -4596.544419c -4.48  -3.25
iter:  11 05:37:08 -4596.538163c -4.79  -3.27
iter:  12 05:38:27 -4596.537049c -5.63  -3.58
iter:  13 05:39:46 -4596.535299c -5.72  -3.72
iter:  14 05:41:04 -4596.537051c -5.54  -3.74
iter:  15 05:42:22 -4596.536627c -6.67  -3.88
iter:  16 05:43:40 -4596.535602c -6.49  -3.96
iter:  17 05:44:58 -4596.535715c -7.54c -4.27c

Converged after 17 iterations.

Dipole moment: (-28.177309, -72.172529, -0.438365) |e|*Ang

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

Kinetic:       +569.680108
Potential:     -584.971073
External:        +0.000000
XC:            -4580.195348
Entropy (-ST):   -0.664974
Local:           -0.716914
--------------------------
Free energy:   -4596.868202
Extrapolated:  -4596.535715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37819    1.89859
  0   345     -0.30717    1.80397
  0   346     -0.23025    1.62007
  0   347     -0.04554    0.80412

  1   344     -0.19171    1.48724
  1   345     -0.06619    0.90513
  1   346     -0.02399    0.70305
  1   347      0.04978    0.41174


Fermi level: -0.08522

No gap

Forces in eV/Ang:
  0 Cu    0.00804   -0.23405    0.18378
  1 Cu   -0.09025    0.15194    0.07127
  2 Cu    0.06701   -0.06237    0.01701
  3 Cu    0.04940   -0.02467   -0.05299
  4 Cu    0.02210   -0.09036    0.14758
  5 Cu   -0.08703    0.00199   -0.02723
  6 Cu    0.08911    0.09039   -0.08001
  7 Cu   -0.03351    0.15084    0.15502
  8 Cu   -0.02538    0.11332   -0.07799
  9 Cu   -0.02814   -0.00019    0.03425
 10 Cu   -0.08400   -0.13767   -0.01783
 11 Cu   -0.15544    0.00105    0.01112
 12 Cu   -0.03516    0.09814    0.03307
 13 Cu   -0.03205    0.00805   -0.06235
 14 Cu    0.01885   -0.11068    0.00021
 15 Cu    0.12507   -0.06783   -0.10247
 16 Cu   -0.10203    0.11430    0.10965
 17 Cu    0.08008    0.02044    0.23814
 18 Cu   -0.03303   -0.01041   -0.28143
 19 Cu   -0.01514   -0.05795   -0.12253
 20 Cu   -0.08777    0.05481    0.08441
 21 Cu    0.03350    0.14208    0.13179
 22 Cu    0.06114    0.03489    0.08199
 23 Cu    0.11650   -0.03718   -0.00253
 24 Cu    0.07747    0.06075    0.10355
 25 Cu   -0.00455    0.05877    0.01053
 26 Cu   -0.04166    0.01138   -0.07677
 27 Cu   -0.11835   -0.00524    0.11318
 28 Cu    0.12562   -0.13553    0.08099
 29 Cu   -0.09081    0.19696   -0.00585
 30 Cu    0.16442    0.15170   -0.04140
 31 Cu    0.01662   -0.06324   -0.14548
 32 Cu   -0.05509   -0.01912    0.22043
 33 Cu    0.06133   -0.12398    0.00733
 34 Cu    0.12457    0.03021    0.11466
 35 Cu    0.07747   -0.15430   -0.04128
 36 Cu   -0.04320   -0.13076    0.09937
 37 Cu    0.14783   -0.03425    0.03562
 38 Cu    0.00524   -0.06880   -0.09083
 39 Cu    0.01623    0.10036   -0.11347
 40 Cu    0.05729    0.08862   -0.03993
 41 Cu   -0.04346    0.05985    0.09042
 42 Cu    0.01241   -0.05236   -0.11129
 43 Cu    0.04180   -0.03050    0.22280
 44 Cu   -0.02589   -0.00478    0.01531
 45 Cu    0.09949   -0.06006   -0.03352
 46 Cu   -0.04977    0.08943    0.00686
 47 Cu    0.04589    0.10882    0.03451
 48 Cu   -0.15788    0.02269   -0.05789
 49 Cu    0.09657    0.05855    0.00956
 50 Cu    0.01348   -0.03729   -0.03666
 51 Cu   -0.05424    0.07696    0.04551
 52 Cu   -0.06587    0.00430   -0.02512
 53 Cu   -0.01707   -0.01199    0.04925
 54 Cl    0.00797    0.17835   -0.18685
 55 Cl    0.00450   -0.20876    0.16267
 56 Cl    0.18425   -0.21443   -0.25752
 57 Cl   -0.07670   -0.00741   -0.07130
 58 Cl   -0.10051   -0.07041   -0.20438
 59 Cl    0.12487    0.03412    0.12936
 60 Cl   -0.14219   -0.02947    0.07783
 61 Cl    0.00162    0.04707    0.09492
 62 Cl   -0.54073   -0.35425   -0.38195
 63 Cl    0.33280    0.11647   -0.35728
 64 Cl   -0.06992   -0.08305    0.01537
 65 Cl   -0.12681   -0.13137    0.11618
 66 Cl   -0.10107    0.01966    0.02323
 67 Cl    0.39026    0.37256   -0.13518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.883216    1.823015   10.006862    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.645905    0.518233   11.863988    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.255520    0.476982   11.846711    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.892104    1.821481   13.711549    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.593417    0.507422   15.509584    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.218896    0.472955   15.576544    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888793    1.753681   17.427229    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.547037    0.420469   19.390782    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.130878    0.477572   19.299925    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.552607    3.134096   11.837405    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.612726    3.139647   15.552663    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.682574    2.992457   19.375827    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.103904    1.823364    9.891504    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.853414    0.513028   11.796292    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.122991    1.835125   13.713778    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805807    0.492122   15.588542    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.203527    1.736717   17.389353    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.853844    0.458944   19.274555    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.535233    1.781514   10.054654    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.452642    4.445270   10.165547    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.148814    3.108698   11.879978    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.809891    3.078826   11.869319    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499570    1.781811   13.711247    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.464460    4.402649   13.707331    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201315    3.094080   15.558235    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.835967    3.080882   15.554071    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.543233    1.762183   17.417382    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.585568    4.420671   17.358561    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.245956    3.150362   19.115163    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.991216    3.029474   19.200003    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.776347    4.501553    9.962380    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.033714    7.134148   10.063423    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.563375    5.788331   11.779769    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.172333    5.778631   11.912341    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.829839    4.451996   13.680154    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.871780    7.102467   13.702897    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.590682    5.754998   15.556970    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.170805    5.741456   15.513977    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.932755    4.420135   17.391659    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.908394    7.009635   17.437669    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.603819    5.647386   19.201104    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.297267    5.752889   19.301569    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.049444    4.417243   10.036458    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.281990    7.088565    9.666095    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.846952    5.731095   11.882257    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.101502    4.436476   13.707112    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.159913    7.027945   13.708368    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811970    5.695654   15.525095    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.189961    4.374640   17.406079    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.079907    6.973535   17.421604    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.749332    5.584614   19.372648    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.661785    7.010901   10.057164    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.551116    7.042488   13.715167    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.494318    7.010578   17.411774    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.873830    1.191346   21.182999    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.520756    2.312845   20.812520    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.487828    5.821055   21.429955    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.000868    4.499124   20.757720    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.851846    7.963094   21.347242    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.127869    6.873874   20.706956    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.132904    3.577710   21.185844    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.086901    0.364435    8.318959    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.197175    0.378372    7.136021    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.217735    3.192063    8.540780    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.042605    3.319495    8.102911    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.283189    6.149709    8.160000    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.636050    5.554660    8.381482    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.917080    1.707861    7.420181    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:47:03 -4597.585560  -1.90
iter:   2 05:48:22 -4599.677061  -2.41  -2.15
iter:   3 05:49:39 -4597.056636  -2.63  -2.06
iter:   4 05:50:57 -4596.759784  -3.36  -2.35
iter:   5 05:52:15 -4596.629614  -3.59  -2.59
iter:   6 05:53:33 -4596.589323c -4.12  -2.73
iter:   7 05:54:52 -4596.596526c -4.05  -2.95
iter:   8 05:56:10 -4596.576985c -4.17  -2.97
iter:   9 05:57:27 -4596.577183c -4.93  -3.24
iter:  10 05:58:45 -4596.574346c -5.68  -3.39
iter:  11 06:00:03 -4596.577521c -5.26  -3.44
iter:  12 06:01:21 -4596.573743c -5.03  -3.44
iter:  13 06:02:39 -4596.575173c -5.83  -3.56
iter:  14 06:03:57 -4596.575305c -6.22  -3.79
iter:  15 06:05:15 -4596.573592c -5.56  -3.81
iter:  16 06:06:32 -4596.573790c -6.59  -3.99
iter:  17 06:07:50 -4596.573987c -7.39  -4.23c
iter:  18 06:09:08 -4596.574808c -6.81  -4.33c
iter:  19 06:10:26 -4596.573882c -6.59  -4.21c
iter:  20 06:11:44 -4596.574053c -7.72c -4.40c

Converged after 20 iterations.

Dipole moment: (-26.168596, -68.987102, -0.431222) |e|*Ang

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

Kinetic:       +566.749382
Potential:     -582.762078
External:        +0.000000
XC:            -4579.497428
Entropy (-ST):   -0.672294
Local:           -0.727782
--------------------------
Free energy:   -4596.910200
Extrapolated:  -4596.574053

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37159    1.90178
  0   345     -0.29294    1.79631
  0   346     -0.22514    1.63484
  0   347     -0.03511    0.80194

  1   344     -0.16740    1.43069
  1   345     -0.04972    0.87303
  1   346     -0.01424    0.70409
  1   347      0.05862    0.41546


Fermi level: -0.07525

No gap

Forces in eV/Ang:
  0 Cu    0.03933   -0.15741    0.15553
  1 Cu   -0.06219    0.12007    0.05668
  2 Cu    0.07748   -0.02096   -0.02527
  3 Cu    0.04224   -0.03884   -0.04577
  4 Cu    0.03612   -0.09259    0.09974
  5 Cu   -0.08054   -0.00316   -0.01914
  6 Cu    0.04948    0.06488   -0.07254
  7 Cu   -0.02125    0.10807    0.10003
  8 Cu    0.01010    0.07764   -0.03534
  9 Cu   -0.01143    0.02060    0.00501
 10 Cu   -0.05643   -0.12708   -0.03166
 11 Cu   -0.12216   -0.01012   -0.01196
 12 Cu   -0.00023    0.03010    0.14030
 13 Cu   -0.04818    0.00991   -0.07304
 14 Cu    0.03188   -0.10156    0.01744
 15 Cu    0.09520   -0.04703   -0.06477
 16 Cu   -0.09671    0.07253    0.09412
 17 Cu    0.08706    0.01931    0.16076
 18 Cu   -0.01936    0.02854   -0.00717
 19 Cu   -0.00960   -0.04364   -0.08029
 20 Cu   -0.06028    0.05882    0.07797
 21 Cu    0.00314    0.08846    0.06002
 22 Cu    0.06346    0.01948    0.06200
 23 Cu    0.09159   -0.03302   -0.02908
 24 Cu    0.04871    0.03596    0.07107
 25 Cu   -0.00325    0.04060   -0.00703
 26 Cu   -0.00629    0.00635   -0.04847
 27 Cu   -0.08582    0.01141    0.07308
 28 Cu    0.08974   -0.09680    0.03565
 29 Cu   -0.09191    0.18545    0.03968
 30 Cu    0.12524    0.12584    0.02212
 31 Cu    0.01573   -0.05821   -0.04969
 32 Cu   -0.01624   -0.03722    0.17384
 33 Cu    0.06778   -0.09967    0.00522
 34 Cu    0.10908    0.01069    0.08156
 35 Cu    0.05634   -0.10865   -0.04549
 36 Cu   -0.04443   -0.09604    0.09177
 37 Cu    0.11960   -0.01536    0.03380
 38 Cu    0.00191   -0.03083   -0.07528
 39 Cu    0.02123    0.06807   -0.09975
 40 Cu    0.04142    0.06303   -0.03683
 41 Cu   -0.02232    0.07936    0.07093
 42 Cu    0.00756   -0.01465   -0.00508
 43 Cu    0.05047   -0.03729    0.21272
 44 Cu   -0.05183   -0.00512    0.02459
 45 Cu    0.06763   -0.05159   -0.02412
 46 Cu   -0.03669    0.08413    0.00047
 47 Cu    0.03755    0.09305    0.04733
 48 Cu   -0.13746   -0.00053   -0.04182
 49 Cu    0.06388    0.06852    0.02468
 50 Cu    0.01665   -0.02130   -0.01816
 51 Cu   -0.04634    0.08574    0.07864
 52 Cu   -0.06631    0.01284   -0.00641
 53 Cu   -0.00637    0.01180    0.06122
 54 Cl    0.02326    0.21624   -0.15795
 55 Cl    0.03498   -0.23929    0.14233
 56 Cl    0.10356   -0.23064   -0.23132
 57 Cl   -0.09947    0.02421   -0.03377
 58 Cl   -0.12269   -0.03772   -0.13402
 59 Cl    0.06368    0.02540    0.10182
 60 Cl   -0.13157   -0.00366    0.04856
 61 Cl    0.03615    0.04653   -0.00205
 62 Cl    0.33843    0.33118   -0.16901
 63 Cl    0.16382    0.04069   -0.25023
 64 Cl   -0.34175   -0.23174   -0.26964
 65 Cl   -0.10920   -0.15441    0.06395
 66 Cl   -0.11015    0.02365   -0.05782
 67 Cl   -0.25345   -0.16065   -0.24628

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.882755    1.822842   10.009146    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.653208    0.516085   11.865075    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.255504    0.475279   11.848871    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.895844    1.820209   13.711143    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.597569    0.505624   15.505417    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.222259    0.471289   15.578197    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.889543    1.749326   17.428115    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.549007    0.415712   19.400071    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.129271    0.481004   19.313303    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.553957    3.134290   11.836853    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.617183    3.140082   15.550895    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.690600    2.985516   19.378447    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.114220    1.819791    9.894670    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.860463    0.510606   11.803744    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.128085    1.837090   13.715931    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804859    0.491580   15.592764    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.209835    1.728614   17.385763    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.858406    0.451352   19.264531    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.541135    1.786506   10.089751    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.453056    4.450229   10.165418    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.150917    3.113649   11.885167    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.817411    3.082039   11.869309    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.503743    1.780170   13.708562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.463651    4.403239   13.707044    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201967    3.091609   15.556396    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.837553    3.077780   15.553394    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.545748    1.760469   17.418811    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.590646    4.424467   17.353275    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.242751    3.160559   19.101517    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.997128    3.023220   19.191543    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.771954    4.495488    9.969915    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.035971    7.132349   10.071723    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.563732    5.784265   11.778181    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.175668    5.781775   11.915100    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.826919    4.452969   13.678221    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.871651    7.105800   13.703693    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.588761    5.758439   15.556608    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.168826    5.742757   15.512413    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.931633    4.424228   17.387887    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.909740    7.004088   17.438583    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.598731    5.641269   19.204053    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.295720    5.753754   19.301278    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.050521    4.412221   10.024549    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.284846    7.089059    9.674604    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.847724    5.731633   11.878022    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.098250    4.437998   13.708620    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.161785    7.026524   13.707098    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812027    5.695176   15.526489    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.194435    4.368987   17.404901    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.074184    6.969465   17.427252    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.744819    5.578772   19.382780    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.664191    7.016310   10.050185    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.554913    7.041225   13.717693    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.494919    7.013359   17.417603    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.866651    1.204428   21.197249    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.515574    2.312182   20.791870    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.472985    5.833735   21.437522    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.998215    4.504242   20.760951    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.837683    7.985373   21.354803    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.121616    6.877223   20.706974    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.123453    3.594630   21.172255    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.088544    0.370091    8.309276    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.231790    0.381304    7.110380    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.209101    3.175079    8.556304    ( 0.0000,  0.0000,  0.0000)
  64 Cl     0.011627    3.311639    8.068569    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.288052    6.140751    8.169640    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.630592    5.559886    8.374482    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.900941    1.693397    7.396432    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:13:48 -4596.759154  -2.78
iter:   2 06:15:05 -4596.872535  -3.35  -2.63
iter:   3 06:16:23 -4596.612713c -4.00  -2.47
iter:   4 06:17:41 -4596.607429c -4.00  -3.01
iter:   5 06:18:59 -4596.593424c -4.65  -3.15
iter:   6 06:20:17 -4596.591644c -5.34  -3.27
iter:   7 06:21:35 -4596.589916c -5.11  -3.49
iter:   8 06:22:53 -4596.589937c -5.78  -3.59
iter:   9 06:24:11 -4596.591450c -5.56  -3.66
iter:  10 06:25:28 -4596.589909c -5.98  -3.82
iter:  11 06:26:46 -4596.589884c -6.52  -4.07c
iter:  12 06:28:04 -4596.589730c -6.83  -4.19c
iter:  13 06:29:22 -4596.590298c -6.82  -4.20c
iter:  14 06:30:40 -4596.590229c -7.90c -4.51c

Converged after 14 iterations.

Dipole moment: (-26.988853, -70.344784, -0.441682) |e|*Ang

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

Kinetic:       +567.398165
Potential:     -583.231614
External:        +0.000000
XC:            -4579.697714
Entropy (-ST):   -0.666626
Local:           -0.725754
--------------------------
Free energy:   -4596.923541
Extrapolated:  -4596.590229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37029    1.90141
  0   345     -0.29411    1.80007
  0   346     -0.22249    1.62956
  0   347     -0.03430    0.80238

  1   344     -0.17266    1.45545
  1   345     -0.05112    0.88439
  1   346     -0.01375    0.70598
  1   347      0.06049    0.41228


Fermi level: -0.07435

No gap

Forces in eV/Ang:
  0 Cu    0.03156   -0.18194    0.16317
  1 Cu   -0.07101    0.13142    0.06407
  2 Cu    0.07232   -0.03456   -0.00923
  3 Cu    0.04432   -0.03403   -0.05140
  4 Cu    0.02973   -0.09250    0.11588
  5 Cu   -0.08300   -0.00116   -0.02345
  6 Cu    0.06318    0.07338   -0.07581
  7 Cu   -0.02597    0.12307    0.11700
  8 Cu   -0.00229    0.08953   -0.05184
  9 Cu   -0.01686    0.01297    0.01584
 10 Cu   -0.06647   -0.13129   -0.02729
 11 Cu   -0.13348   -0.00533   -0.00447
 12 Cu   -0.01187    0.05238    0.11020
 13 Cu   -0.04214    0.00955   -0.06844
 14 Cu    0.02727   -0.10627    0.00882
 15 Cu    0.10681   -0.05540   -0.08021
 16 Cu   -0.09784    0.08826    0.09948
 17 Cu    0.08527    0.01984    0.18722
 18 Cu   -0.02164    0.01470   -0.10158
 19 Cu   -0.01326   -0.04964   -0.09275
 20 Cu   -0.07050    0.05668    0.07833
 21 Cu    0.01204    0.10542    0.08462
 22 Cu    0.06211    0.02405    0.06860
 23 Cu    0.09969   -0.03475   -0.02203
 24 Cu    0.05834    0.04529    0.08131
 25 Cu   -0.00344    0.04640   -0.00276
 26 Cu   -0.01980    0.00780   -0.05746
 27 Cu   -0.09783    0.00602    0.08815
 28 Cu    0.10196   -0.10890    0.05287
 29 Cu   -0.09261    0.18991    0.02290
 30 Cu    0.14004    0.13597    0.00630
 31 Cu    0.01592   -0.05947   -0.08327
 32 Cu   -0.02980   -0.03136    0.19171
 33 Cu    0.06514   -0.10798    0.00521
 34 Cu    0.11430    0.01813    0.09233
 35 Cu    0.06380   -0.12423   -0.04627
 36 Cu   -0.04306   -0.10768    0.09367
 37 Cu    0.12909   -0.02127    0.03422
 38 Cu    0.00310   -0.04455   -0.07967
 39 Cu    0.01946    0.07949   -0.10483
 40 Cu    0.04759    0.07365   -0.03804
 41 Cu   -0.03028    0.07082    0.07814
 42 Cu    0.01027   -0.02669   -0.03832
 43 Cu    0.04817   -0.03015    0.21990
 44 Cu   -0.04203   -0.00519    0.02234
 45 Cu    0.08010   -0.05478   -0.03033
 46 Cu   -0.04118    0.08700    0.00033
 47 Cu    0.04012    0.09940    0.04260
 48 Cu   -0.14426    0.00841   -0.04604
 49 Cu    0.07562    0.06490    0.01980
 50 Cu    0.01512   -0.02722   -0.02693
 51 Cu   -0.04967    0.08280    0.06824
 52 Cu   -0.06709    0.01056   -0.01580
 53 Cu   -0.01009    0.00382    0.05593
 54 Cl    0.02213    0.20482   -0.15958
 55 Cl    0.03128   -0.22034    0.14661
 56 Cl    0.13544   -0.22669   -0.23735
 57 Cl   -0.08726    0.01250   -0.05104
 58 Cl   -0.12392   -0.05153   -0.15913
 59 Cl    0.09088    0.02724    0.11512
 60 Cl   -0.13288   -0.01839    0.06340
 61 Cl    0.02112    0.04856    0.03170
 62 Cl    0.10699    0.14981   -0.24738
 63 Cl    0.23630    0.05800   -0.28606
 64 Cl   -0.24136   -0.18926   -0.18687
 65 Cl   -0.11458   -0.13956    0.08150
 66 Cl   -0.10628    0.02358   -0.03494
 67 Cl   -0.09862   -0.02649   -0.22797

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.867363    1.807085   10.036750    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.654748    0.515769   11.876224    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.266931    0.487380   11.834467    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.914630    1.806617   13.697995    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.616481    0.495475   15.506751    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.225695    0.482835   15.580202    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890556    1.761304   17.421183    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.566359    0.428167   19.368621    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.170703    0.485135   19.313079    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556487    3.135720   11.844378    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.616808    3.118665   15.540824    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.637593    2.988590   19.364402    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.094556    1.799819    9.908436    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.863194    0.501324   11.813387    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.148311    1.823324   13.717777    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.814897    0.500087   15.594456    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.187169    1.738085   17.400116    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.890664    0.473473   19.287190    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.517731    1.801129   10.066900    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.453864    4.442929   10.144376    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.155084    3.134097   11.897327    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.832363    3.092909   11.872137    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.524757    1.781424   13.702174    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.477733    4.404648   13.703632    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.203272    3.090205   15.553078    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.834920    3.083479   15.538187    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.564218    1.782128   17.431146    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.574161    4.432885   17.359860    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.244458    3.149702   19.122982    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.960031    3.082584   19.279879    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.795326    4.493332    9.999634    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.043940    7.110243   10.096406    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579807    5.768717   11.812363    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.203439    5.771811   11.926106    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.840546    4.445078   13.688754    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.879327    7.097675   13.708673    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576814    5.757219   15.565453    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.180596    5.743224   15.517718    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.911691    4.436614   17.370246    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.921300    7.011380   17.411219    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.572004    5.666897   19.166144    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.282246    5.784904   19.292685    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.055705    4.420916   10.027107    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.293409    7.095877    9.718358    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.838931    5.740579   11.888134    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.101218    4.438794   13.710529    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.161940    7.044763   13.704014    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.818860    5.712242   15.537968    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.165412    4.350622   17.396652    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.077880    6.995521   17.425125    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.741957    5.606329   19.351909    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.667440    7.030898   10.050620    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.554256    7.047812   13.725985    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.504005    7.035859   17.426778    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.864632    1.307509   21.126371    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.559468    2.205103   20.832261    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.471527    5.702657   21.375802    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.945259    4.519299   20.708701    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.861418    7.948779   21.302019    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.105105    6.857987   20.727799    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.127474    3.567562   21.222438    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.061045    0.360310    8.314969    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.236379    0.396769    7.127453    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.221877    3.202450    8.519534    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.025119    3.280101    8.086867    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.242785    6.128700    8.206586    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.621210    5.553329    8.379345    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.891141    1.680316    7.350501    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:32:44 -4597.676983  -1.71
iter:   2 06:34:01 -4598.601029  -2.53  -2.24
iter:   3 06:35:19 -4597.051909  -2.85  -2.16
iter:   4 06:36:37 -4596.870494  -3.41  -2.45
iter:   5 06:37:54 -4596.759914c -3.58  -2.60
iter:   6 06:39:12 -4596.749142c -4.19  -2.86
iter:   7 06:40:30 -4596.750017c -4.55  -2.99
iter:   8 06:41:48 -4596.742016c -4.50  -3.05
iter:   9 06:43:05 -4596.742455c -4.97  -3.18
iter:  10 06:44:23 -4596.741626c -5.30  -3.33
iter:  11 06:45:41 -4596.739509c -4.79  -3.51
iter:  12 06:46:58 -4596.741234c -5.68  -3.70
iter:  13 06:48:17 -4596.738749c -5.70  -3.69
iter:  14 06:49:34 -4596.738617c -6.38  -3.99
iter:  15 06:50:52 -4596.739156c -6.15  -4.02c
iter:  16 06:52:10 -4596.738969c -6.81  -4.20c
iter:  17 06:53:28 -4596.739068c -7.11  -4.25c
iter:  18 06:54:46 -4596.739295c -6.95  -4.34c
iter:  19 06:56:03 -4596.739123c -6.90  -4.37c
iter:  20 06:57:22 -4596.739138c -8.15c -4.81c

Converged after 20 iterations.

Dipole moment: (-27.713344, -66.672413, -0.411910) |e|*Ang

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

Kinetic:       +570.196945
Potential:     -585.374092
External:        +0.000000
XC:            -4580.511281
Entropy (-ST):   -0.658883
Local:           -0.721268
--------------------------
Free energy:   -4597.068579
Extrapolated:  -4596.739138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.36109    1.90199
  0   345     -0.27845    1.78931
  0   346     -0.21738    1.64357
  0   347     -0.02853    0.82190

  1   344     -0.16699    1.47173
  1   345     -0.05038    0.92934
  1   346      0.00556    0.66322
  1   347      0.08585    0.36372


Fermi level: -0.06453

No gap

Forces in eV/Ang:
  0 Cu    0.10299   -0.01678   -0.02419
  1 Cu   -0.08416    0.07024    0.05392
  2 Cu    0.06122   -0.06281    0.05516
  3 Cu    0.03728    0.02464    0.00570
  4 Cu   -0.04629   -0.01183    0.14921
  5 Cu   -0.02305    0.01448   -0.02544
  6 Cu    0.06475    0.09801   -0.02054
  7 Cu    0.04227    0.12361    0.07093
  8 Cu   -0.05967    0.06912   -0.09013
  9 Cu   -0.01163   -0.00613    0.01506
 10 Cu   -0.07403   -0.05934    0.01820
 11 Cu   -0.02415    0.04433   -0.05176
 12 Cu    0.01173    0.10432    0.10404
 13 Cu   -0.07225    0.10219   -0.13056
 14 Cu   -0.03032   -0.05614   -0.00607
 15 Cu    0.08523   -0.06530   -0.09795
 16 Cu   -0.04091    0.13628    0.07308
 17 Cu   -0.04200   -0.00959    0.06155
 18 Cu    0.04230    0.00504   -0.00640
 19 Cu    0.02138    0.00480   -0.00233
 20 Cu   -0.02434   -0.03327   -0.02002
 21 Cu   -0.06640    0.02255    0.02181
 22 Cu    0.01037    0.05109    0.08149
 23 Cu    0.08845   -0.01764    0.06623
 24 Cu    0.07375    0.06264    0.08285
 25 Cu   -0.00683    0.05722    0.02996
 26 Cu   -0.04747    0.01812   -0.05914
 27 Cu   -0.10436   -0.03819    0.07200
 28 Cu    0.10087   -0.05707    0.14414
 29 Cu   -0.02138    0.07356   -0.29032
 30 Cu    0.10493    0.05948   -0.06253
 31 Cu    0.02547   -0.01096   -0.10680
 32 Cu   -0.08122   -0.00955    0.12546
 33 Cu    0.00080   -0.05341   -0.00904
 34 Cu    0.07813    0.03670    0.13819
 35 Cu    0.04317   -0.13616   -0.02054
 36 Cu   -0.00529   -0.10839    0.02586
 37 Cu    0.10252   -0.04781    0.01103
 38 Cu    0.06565   -0.15372    0.01637
 39 Cu   -0.02682    0.11308   -0.00496
 40 Cu    0.04022    0.07375   -0.02827
 41 Cu   -0.06895   -0.07067    0.01692
 42 Cu    0.04256   -0.04565   -0.01577
 43 Cu    0.02054   -0.02995    0.20766
 44 Cu    0.04480   -0.02375   -0.04913
 45 Cu    0.09873   -0.02676    0.00239
 46 Cu   -0.03747    0.01034    0.04696
 47 Cu    0.00501    0.04510    0.00245
 48 Cu   -0.10927    0.05347    0.01255
 49 Cu    0.11236    0.03983    0.00391
 50 Cu    0.03217    0.02979   -0.08099
 51 Cu   -0.02258   -0.00736    0.05518
 52 Cu   -0.00842   -0.01994   -0.03789
 53 Cu    0.00149   -0.04235   -0.01517
 54 Cl   -0.12185   -0.11778   -0.06122
 55 Cl   -0.12150    0.05596    0.05433
 56 Cl    0.15503    0.05121   -0.05116
 57 Cl    0.00438    0.00900   -0.05833
 58 Cl    0.02476   -0.13446   -0.00512
 59 Cl    0.06156   -0.05645    0.07979
 60 Cl   -0.10827   -0.00552    0.19665
 61 Cl    0.07666    0.04862    0.05340
 62 Cl   -0.10607   -0.02091   -0.33657
 63 Cl    0.01743   -0.06391   -0.12747
 64 Cl   -0.10390   -0.11330   -0.17108
 65 Cl   -0.09608   -0.12852    0.08418
 66 Cl   -0.06967    0.11786   -0.04831
 67 Cl   -0.03081    0.02970   -0.12657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.887421    1.797081   10.044794    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.635087    0.532951   11.882331    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.280725    0.486523   11.835318    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.917566    1.799426   13.695250    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.614902    0.480416   15.527712    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.209355    0.481157   15.579055    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888211    1.775835   17.416480    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.565597    0.450405   19.382174    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.166075    0.487528   19.290008    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556582    3.143354   11.841963    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.606782    3.092780   15.537905    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.633695    2.998110   19.354495    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.100446    1.816900    9.931420    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.846894    0.509737   11.786512    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.148583    1.801328   13.718924    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.828331    0.488967   15.583897    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.168918    1.755220   17.420322    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.890655    0.477996   19.301158    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.521673    1.803027   10.067790    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.453027    4.435392   10.130241    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.145357    3.139125   11.902899    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.824326    3.098860   11.877949    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.529681    1.784695   13.716361    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494423    4.400569   13.704264    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.208238    3.095005   15.560976    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.833906    3.091455   15.534960    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.566340    1.779687   17.418882    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.558357    4.429546   17.370737    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.266640    3.128804   19.147603    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.954303    3.102082   19.249659    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.812638    4.512392    9.982479    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.052282    7.112827   10.078230    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.577095    5.764214   11.837536    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207555    5.756303   11.921891    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.861323    4.442634   13.709789    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884111    7.075656   13.700724    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574693    5.738409   15.577420    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.202198    5.739161   15.524313    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.918429    4.422950   17.372617    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.925797    7.028137   17.402651    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.585666    5.675267   19.160434    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.281880    5.788323   19.305523    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.060679    4.417754   10.022710    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.297416    7.083646    9.745227    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.831916    5.734086   11.894040    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118304    4.430963   13.711198    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.155200    7.056698   13.706946    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.824644    5.727483   15.544498    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.145474    4.353815   17.396045    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.093133    7.008399   17.431554    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.754484    5.613189   19.346092    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.657395    7.038776   10.072898    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.538453    7.050573   13.718037    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.503492    7.034690   17.440635    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.852642    1.289693   21.115385    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.537672    2.214466   20.841460    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.488463    5.713349   21.359931    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.948905    4.509312   20.708372    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.840192    7.940384   21.305679    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.112836    6.852196   20.737047    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.108456    3.568459   21.239423    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.086139    0.364628    8.318801    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.246703    0.411669    7.069493    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.235173    3.194157    8.495958    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.062686    3.258402    8.051426    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.220662    6.112824    8.212133    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.602011    5.568583    8.378569    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.885402    1.674165    7.321014    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:59:24 -4597.440115  -2.15
iter:   2 07:00:38 -4598.351245  -2.67  -2.34
iter:   3 07:01:53 -4596.908595  -3.25  -2.23
iter:   4 07:03:09 -4596.890890  -4.29  -2.76
iter:   5 07:04:23 -4596.857134c -3.79  -2.82
iter:   6 07:05:37 -4596.849654c -4.24  -2.91
iter:   7 07:06:52 -4596.850214c -4.99  -3.17
iter:   8 07:08:07 -4596.849339c -4.37  -3.25
iter:   9 07:09:22 -4596.849365c -5.39  -3.46
iter:  10 07:10:37 -4596.844781c -4.92  -3.57
iter:  11 07:11:51 -4596.845232c -6.18  -3.75
iter:  12 07:13:06 -4596.845723c -6.18  -3.84
iter:  13 07:14:20 -4596.846076c -6.18  -3.95
iter:  14 07:15:34 -4596.845424c -6.66  -4.07c
iter:  15 07:16:50 -4596.845340c -7.39  -4.29c
iter:  16 07:18:05 -4596.845108c -6.76  -4.37c
iter:  17 07:19:20 -4596.845329c -7.18  -4.52c
iter:  18 07:20:35 -4596.845264c -8.29c -4.67c

Converged after 18 iterations.

Dipole moment: (-27.665061, -65.309073, -0.366716) |e|*Ang

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

Kinetic:       +568.254355
Potential:     -583.848639
External:        +0.000000
XC:            -4580.196777
Entropy (-ST):   -0.659185
Local:           -0.724610
--------------------------
Free energy:   -4597.174856
Extrapolated:  -4596.845264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37737    1.89853
  0   345     -0.30051    1.79330
  0   346     -0.23948    1.64989
  0   347     -0.04908    0.82490

  1   344     -0.18644    1.46987
  1   345     -0.07423    0.94890
  1   346     -0.01631    0.67184
  1   347      0.07201    0.34594


Fermi level: -0.08446

No gap

Forces in eV/Ang:
  0 Cu    0.05172    0.07977   -0.05122
  1 Cu   -0.02945   -0.03440   -0.00316
  2 Cu   -0.02430   -0.04980    0.09443
  3 Cu    0.02363    0.04761    0.04110
  4 Cu   -0.05641    0.03611    0.06586
  5 Cu    0.05228    0.03028    0.00107
  6 Cu    0.04894    0.03954    0.00803
  7 Cu   -0.03213    0.00823   -0.03025
  8 Cu   -0.00091    0.03614   -0.00282
  9 Cu    0.02692    0.00157    0.02645
 10 Cu   -0.03519    0.01608    0.04935
 11 Cu   -0.06127    0.10385    0.03683
 12 Cu    0.04439    0.09563    0.00425
 13 Cu    0.03280    0.01525    0.02494
 14 Cu   -0.05082    0.00157   -0.02146
 15 Cu    0.02000   -0.02127   -0.05275
 16 Cu    0.04149    0.04100   -0.03845
 17 Cu   -0.07961    0.01987    0.02473
 18 Cu    0.01963    0.03100   -0.08985
 19 Cu    0.04519    0.02460    0.00769
 20 Cu    0.03292   -0.05311   -0.06638
 21 Cu   -0.03013    0.00640    0.01602
 22 Cu   -0.02073    0.04302    0.03061
 23 Cu    0.04889    0.01551    0.09114
 24 Cu    0.04410    0.02382    0.03148
 25 Cu    0.00799    0.02798    0.04819
 26 Cu   -0.06682    0.00835   -0.04220
 27 Cu   -0.04966   -0.00207    0.02804
 28 Cu   -0.04353    0.05362   -0.00597
 29 Cu   -0.07591   -0.03235    0.03161
 30 Cu    0.03887   -0.04460   -0.00917
 31 Cu    0.01334    0.04277   -0.02776
 32 Cu   -0.02336   -0.01097   -0.00121
 33 Cu   -0.03476    0.01774   -0.02257
 34 Cu    0.02083   -0.00121    0.10708
 35 Cu   -0.00121   -0.06915    0.01776
 36 Cu    0.04106   -0.05580   -0.00710
 37 Cu    0.02464   -0.03567    0.02151
 38 Cu    0.02278   -0.08828    0.04319
 39 Cu   -0.02181    0.02541    0.07761
 40 Cu    0.02063    0.04612   -0.02436
 41 Cu   -0.06563   -0.04430   -0.03484
 42 Cu    0.04068   -0.03444   -0.07655
 43 Cu   -0.03476   -0.02263    0.16223
 44 Cu    0.09223   -0.01699   -0.06618
 45 Cu    0.05347    0.00326    0.03552
 46 Cu   -0.00769   -0.05646    0.05687
 47 Cu   -0.01185   -0.01113   -0.01356
 48 Cu    0.01392    0.11451   -0.02049
 49 Cu    0.07117    0.01581   -0.04235
 50 Cu    0.02236    0.04764   -0.08270
 51 Cu    0.02302   -0.07438    0.01909
 52 Cu    0.04160   -0.03516   -0.02999
 53 Cu    0.02409   -0.03236   -0.04172
 54 Cl   -0.08930   -0.08069    0.02321
 55 Cl    0.10379    0.03634    0.04370
 56 Cl    0.05137    0.02959    0.00359
 57 Cl   -0.06090    0.00973   -0.03748
 58 Cl    0.14308   -0.09438    0.05953
 59 Cl    0.02788   -0.01797   -0.00262
 60 Cl   -0.04625   -0.04674    0.01061
 61 Cl   -0.03853    0.03524    0.05591
 62 Cl   -0.27580   -0.19990   -0.36557
 63 Cl   -0.06592   -0.06025   -0.03015
 64 Cl    0.01004    0.00224   -0.02334
 65 Cl   -0.06922   -0.07123    0.05936
 66 Cl    0.02387    0.09339    0.02700
 67 Cl    0.07077    0.08172   -0.09355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.901023    1.799049   10.051415    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.624218    0.536382   11.890801    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.290206    0.479027   11.845791    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.922993    1.802916   13.700886    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.609656    0.479829   15.547556    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.210114    0.486408   15.576211    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.897003    1.789051   17.410342    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.565066    0.459680   19.370860    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.167730    0.493784   19.277512    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556349    3.145562   11.846860    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.596476    3.083519   15.542680    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.610487    3.011060   19.352876    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.093873    1.830708    9.938564    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.842037    0.518577   11.776636    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.143057    1.790768   13.718103    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.840828    0.482397   15.569926    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.162638    1.773751   17.426971    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.883187    0.490268   19.314627    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.515940    1.806523   10.034195    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.456251    4.431575   10.121656    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.144218    3.130785   11.898196    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.811244    3.100905   11.881574    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.531279    1.791948   13.728950    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.509355    4.398334   13.714897    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.217065    3.102398   15.569546    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.834717    3.099599   15.539587    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.563909    1.780939   17.408895    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.542314    4.426679   17.380895    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.273360    3.119529   19.158257    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.933192    3.116353   19.261145    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.829718    4.512495    9.984782    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.060590    7.113472   10.075366    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.573428    5.762603   11.855890    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.210179    5.748606   11.920906    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875005    4.441660   13.732977    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890152    7.057013   13.699501    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577380    5.721695   15.583096    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.216073    5.733111   15.530161    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.920731    4.404435   17.376241    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.923751    7.042042   17.401308    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.590268    5.690243   19.144957    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.276201    5.784358   19.296015    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.065968    4.416349   10.021076    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.299454    7.080585    9.775039    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.837754    5.728767   11.893070    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.133213    4.426355   13.714445    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.153250    7.057085   13.717862    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.826390    5.732241   15.545466    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129213    4.369827   17.395685    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.108959    7.020914   17.425279    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.761668    5.627464   19.330101    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.659739    7.031742   10.084305    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.538060    7.049090   13.714088    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.509327    7.029821   17.436095    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.834378    1.284880   21.095471    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.543946    2.210632   20.866596    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.509636    5.703113   21.344766    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.939077    4.508439   20.683872    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.863726    7.907595   21.300018    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.121521    6.845547   20.742298    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.094837    3.557929   21.259775    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.084457    0.375756    8.338766    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.209540    0.398712    7.004841    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.237767    3.191125    8.475792    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.074467    3.250588    8.052139    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.204692    6.095729    8.226789    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.595959    5.585784    8.383825    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.884177    1.688505    7.298513    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:22:33 -4598.386554  -2.21
iter:   2 07:23:48 -4599.932575  -2.35  -2.15
iter:   3 07:25:03 -4597.017834  -2.92  -2.08
iter:   4 07:26:17 -4596.966043  -3.72  -2.67
iter:   5 07:27:32 -4596.928045c -4.02  -2.82
iter:   6 07:28:48 -4596.916033c -4.19  -2.89
iter:   7 07:30:03 -4596.912940c -4.70  -3.15
iter:   8 07:31:18 -4596.908940c -4.52  -3.24
iter:   9 07:32:33 -4596.908758c -5.43  -3.47
iter:  10 07:33:48 -4596.907017c -4.93  -3.57
iter:  11 07:35:02 -4596.907739c -5.53  -3.75
iter:  12 07:36:17 -4596.907478c -5.82  -3.86
iter:  13 07:37:31 -4596.906490c -6.23  -4.08c
iter:  14 07:38:46 -4596.907527c -6.67  -3.97
iter:  15 07:40:01 -4596.906870c -6.97  -4.15c
iter:  16 07:41:16 -4596.907190c -6.96  -4.34c
iter:  17 07:42:30 -4596.907282c -7.10  -4.48c
iter:  18 07:43:44 -4596.907061c -7.12  -4.52c
iter:  19 07:44:59 -4596.906944c -7.95c -4.82c

Converged after 19 iterations.

Dipole moment: (-26.868729, -62.545771, -0.318554) |e|*Ang

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

Kinetic:       +566.552795
Potential:     -582.610272
External:        +0.000000
XC:            -4579.798324
Entropy (-ST):   -0.659148
Local:           -0.721568
--------------------------
Free energy:   -4597.236518
Extrapolated:  -4596.906944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.39254    1.89561
  0   345     -0.31604    1.78837
  0   346     -0.26184    1.66186
  0   347     -0.07006    0.83866

  1   344     -0.20286    1.46309
  1   345     -0.09617    0.96777
  1   346     -0.03380    0.66887
  1   347      0.05692    0.33726


Fermi level: -0.10262

No gap

Forces in eV/Ang:
  0 Cu   -0.00877    0.06390   -0.02750
  1 Cu    0.03782   -0.04923   -0.03987
  2 Cu   -0.05309    0.01191    0.04128
  3 Cu   -0.02106    0.02352    0.04341
  4 Cu   -0.00881    0.02577   -0.03887
  5 Cu    0.04394    0.01197    0.01029
  6 Cu   -0.00957   -0.03433    0.04757
  7 Cu   -0.07239   -0.05089   -0.11217
  8 Cu    0.01986    0.00416    0.03909
  9 Cu    0.04069   -0.00184    0.02646
 10 Cu    0.01007    0.03866    0.04202
 11 Cu   -0.05114    0.08251    0.02979
 12 Cu    0.07331    0.03688   -0.00031
 13 Cu    0.04610   -0.01568    0.07683
 14 Cu   -0.02532    0.03149   -0.01180
 15 Cu   -0.02508    0.01672    0.01024
 16 Cu    0.03364   -0.00357   -0.03691
 17 Cu   -0.05655    0.02534    0.02151
 18 Cu    0.05090   -0.01427   -0.02754
 19 Cu    0.04605    0.01989    0.01414
 20 Cu    0.06111   -0.00929   -0.02864
 21 Cu    0.01511   -0.00525   -0.01525
 22 Cu   -0.03090    0.01013   -0.00698
 23 Cu   -0.00295    0.03689    0.02907
 24 Cu   -0.00370   -0.01419   -0.01276
 25 Cu    0.02189   -0.00716    0.03978
 26 Cu   -0.02871    0.00650    0.00222
 27 Cu    0.02743    0.01283   -0.00798
 28 Cu   -0.07384    0.03785    0.01774
 29 Cu   -0.02605   -0.04394    0.02908
 30 Cu   -0.01627   -0.05654    0.02142
 31 Cu   -0.01266    0.06595   -0.01224
 32 Cu    0.04418   -0.02016   -0.07426
 33 Cu   -0.02638    0.00703   -0.00438
 34 Cu    0.00991   -0.04577    0.00979
 35 Cu   -0.01562    0.00562    0.04467
 36 Cu    0.06256    0.01380    0.00314
 37 Cu   -0.03267    0.01850    0.04287
 38 Cu   -0.03403    0.01561    0.03159
 39 Cu    0.00283   -0.03209    0.07808
 40 Cu   -0.00573    0.03553   -0.01594
 41 Cu    0.00520    0.01362   -0.02288
 42 Cu    0.03894   -0.00816   -0.05279
 43 Cu   -0.04541   -0.02171    0.11513
 44 Cu    0.08425   -0.02803   -0.02844
 45 Cu   -0.00148    0.00502    0.03912
 46 Cu    0.02109   -0.06272    0.02888
 47 Cu   -0.00168   -0.02019    0.00045
 48 Cu    0.05254    0.07184    0.00679
 49 Cu    0.01897    0.01509   -0.05520
 50 Cu   -0.00008    0.05714   -0.05746
 51 Cu    0.01636   -0.02372    0.01638
 52 Cu    0.03034   -0.01464    0.00361
 53 Cu    0.02282    0.01339   -0.03198
 54 Cl    0.08015   -0.00747    0.05658
 55 Cl   -0.01037   -0.01884    0.03156
 56 Cl   -0.06395    0.00565   -0.01080
 57 Cl   -0.04314   -0.00722    0.05492
 58 Cl    0.04043   -0.08693    0.05916
 59 Cl    0.03787    0.02323   -0.03353
 60 Cl    0.06624   -0.03521   -0.01338
 61 Cl   -0.09245   -0.00864    0.05464
 62 Cl    0.12840    0.07974   -0.27260
 63 Cl   -0.09119   -0.03905   -0.00133
 64 Cl   -0.04648   -0.00258   -0.07961
 65 Cl   -0.06634   -0.00469    0.04646
 66 Cl    0.06034    0.04635    0.01566
 67 Cl   -0.24704   -0.20179   -0.11902

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.913315    1.805587   10.070598    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.630223    0.530969   11.903861    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.297703    0.464659   11.870833    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.937129    1.806028   13.711028    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.611383    0.476799   15.561050    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.224069    0.490729   15.577415    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.910604    1.792239   17.408599    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.558801    0.454915   19.366996    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.165749    0.513591   19.294252    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.561468    3.146982   11.859052    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.592484    3.074493   15.550150    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.588375    3.018334   19.357326    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.111725    1.846350    9.951648    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.857235    0.521904   11.789107    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.144529    1.783502   13.719888    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.854119    0.473233   15.560892    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.170554    1.780715   17.423905    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.877222    0.495214   19.316527    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.524305    1.816014   10.049960    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.464363    4.437369   10.109915    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.153396    3.130487   11.903310    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.813888    3.111455   11.888170    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.540173    1.798102   13.739430    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.527650    4.399386   13.733472    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.231037    3.104134   15.577348    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.841875    3.102060   15.548774    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.561557    1.780681   17.398640    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.535975    4.431432   17.382943    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.269294    3.127993   19.141618    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.916801    3.121017   19.261029    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.842649    4.493143   10.009733    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.075972    7.114524   10.087046    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572997    5.748885   11.872650    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.219523    5.743634   11.928261    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887676    4.437297   13.762406    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.897175    7.037773   13.706440    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583531    5.707303   15.590930    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.227933    5.728153   15.539069    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.918299    4.388058   17.372146    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.925436    7.044664   17.406706    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.585195    5.702048   19.125808    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.270311    5.779410   19.278281    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.076811    4.402718    9.987550    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.306287    7.078139    9.843358    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.857294    5.719193   11.880287    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.146622    4.423110   13.726743    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.157366    7.047803   13.733408    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.829536    5.735916   15.549533    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.121199    4.385320   17.392919    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120657    7.028508   17.422328    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.759680    5.637859   19.328016    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.672253    7.031239   10.087052    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.550426    7.041936   13.715643    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.521695    7.029105   17.437756    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.796800    1.301463   21.104711    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.527861    2.207197   20.857584    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.502930    5.731500   21.344462    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.923258    4.515195   20.652457    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.862761    7.906793   21.312473    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.129691    6.848432   20.745450    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.062511    3.583360   21.253028    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.075466    0.410438    8.357881    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.241321    0.385641    6.808753    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.218258    3.144797    8.477264    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.162208    3.228596    7.977011    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.192194    6.056097    8.277396    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.578445    5.629938    8.381177    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.828757    1.662506    7.196521    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:46:58 -4598.796561  -1.89
iter:   2 07:48:12 -4598.445700  -2.41  -2.17
iter:   3 07:49:27 -4597.060260  -3.20  -2.21
iter:   4 07:50:42 -4597.024683  -4.23  -2.67
iter:   5 07:51:58 -4597.007136c -3.51  -2.77
iter:   6 07:53:13 -4596.984664c -4.27  -3.00
iter:   7 07:54:27 -4596.986772c -4.63  -3.18
iter:   8 07:55:41 -4596.985625c -4.89  -3.31
iter:   9 07:56:55 -4596.983841c -4.90  -3.41
iter:  10 07:58:08 -4596.985752c -5.13  -3.52
iter:  11 07:59:23 -4596.983768c -6.37  -3.66
iter:  12 08:00:37 -4596.983103c -5.56  -3.72
iter:  13 08:01:52 -4596.983705c -6.06  -3.98
iter:  14 08:03:06 -4596.983352c -5.85  -4.07c
iter:  15 08:04:21 -4596.983063c -6.81  -4.26c
iter:  16 08:05:35 -4596.983021c -6.96  -4.38c
iter:  17 08:06:49 -4596.983183c -7.12  -4.44c
iter:  18 08:08:04 -4596.983021c -7.89c -4.56c

Converged after 18 iterations.

Dipole moment: (-27.651742, -62.155511, -0.253815) |e|*Ang

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

Kinetic:       +567.277079
Potential:     -583.208348
External:        +0.000000
XC:            -4580.017929
Entropy (-ST):   -0.656791
Local:           -0.705428
--------------------------
Free energy:   -4597.311416
Extrapolated:  -4596.983021

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.42393    1.89518
  0   345     -0.34586    1.78454
  0   346     -0.29739    1.67216
  0   347     -0.10667    0.86199

  1   344     -0.24039    1.48516
  1   345     -0.13389    0.99720
  1   346     -0.06683    0.67422
  1   347      0.03029    0.32293


Fermi level: -0.13445

No gap

Forces in eV/Ang:
  0 Cu   -0.03402    0.01221    0.00722
  1 Cu    0.07686   -0.02948   -0.04656
  2 Cu   -0.04137    0.08007   -0.02630
  3 Cu   -0.07170   -0.00889    0.03461
  4 Cu    0.04324    0.00755   -0.10707
  5 Cu   -0.00686   -0.01525   -0.00275
  6 Cu   -0.07979   -0.08906    0.06662
  7 Cu   -0.04620   -0.02412   -0.09124
  8 Cu    0.00555   -0.04021    0.03026
  9 Cu    0.03451   -0.01687    0.02760
 10 Cu    0.04970    0.03812    0.02563
 11 Cu   -0.02448    0.01938   -0.00539
 12 Cu    0.06217    0.00886   -0.09341
 13 Cu    0.02030   -0.00952    0.09313
 14 Cu    0.01284    0.04329    0.00760
 15 Cu   -0.04471    0.05104    0.06487
 16 Cu   -0.01808   -0.02188    0.01554
 17 Cu   -0.01443    0.03752    0.02839
 18 Cu    0.08249   -0.06590   -0.04238
 19 Cu    0.03076   -0.01932   -0.02039
 20 Cu    0.07566    0.02069    0.02054
 21 Cu    0.05243   -0.01861   -0.04875
 22 Cu   -0.03030   -0.01880   -0.04061
 23 Cu   -0.03934    0.04449   -0.05099
 24 Cu   -0.04703   -0.02961   -0.03177
 25 Cu    0.02525   -0.03471    0.02985
 26 Cu    0.03398    0.00254    0.05382
 27 Cu    0.08467    0.00802   -0.02699
 28 Cu   -0.07212    0.00113    0.07869
 29 Cu    0.00283   -0.03030   -0.03660
 30 Cu   -0.03249   -0.03770    0.00843
 31 Cu   -0.03012    0.08004   -0.02193
 32 Cu    0.11687   -0.00834   -0.08734
 33 Cu   -0.00348   -0.01696    0.00286
 34 Cu    0.01697   -0.07140   -0.09622
 35 Cu   -0.00007    0.06414    0.04150
 36 Cu    0.06732    0.07896    0.01852
 37 Cu   -0.06217    0.06968    0.05323
 38 Cu   -0.06695    0.09329    0.02852
 39 Cu    0.02585   -0.03205    0.02841
 40 Cu   -0.01273    0.02493    0.01667
 41 Cu    0.06768    0.05501    0.01721
 42 Cu    0.04617   -0.01053   -0.08632
 43 Cu   -0.05266   -0.03772    0.06504
 44 Cu    0.03886   -0.03233    0.03703
 45 Cu   -0.03706   -0.00426    0.02734
 46 Cu    0.04746   -0.04504   -0.01747
 47 Cu    0.01634   -0.01822    0.02330
 48 Cu    0.04864    0.00196    0.04181
 49 Cu   -0.03277    0.03871   -0.05148
 50 Cu   -0.00136    0.06332   -0.00258
 51 Cu   -0.01868    0.05944    0.01791
 52 Cu   -0.00637    0.00831    0.03423
 53 Cu    0.01355    0.06405   -0.01030
 54 Cl    0.17948    0.02064    0.03046
 55 Cl   -0.08075   -0.04125    0.04268
 56 Cl   -0.11636   -0.02497   -0.07107
 57 Cl    0.01539   -0.01764    0.15935
 58 Cl   -0.02494   -0.07211    0.03129
 59 Cl   -0.00306    0.02349   -0.05257
 60 Cl    0.11572   -0.04513    0.00384
 61 Cl   -0.16986   -0.08299    0.10188
 62 Cl   -0.29297   -0.23120   -0.35144
 63 Cl    0.00403    0.03219   -0.00033
 64 Cl    0.05871    0.13903    0.13863
 65 Cl   -0.10565    0.07169   -0.00588
 66 Cl    0.08255   -0.03313    0.02845
 67 Cl    0.01537   -0.05064   -0.04280

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.918874    1.818849   10.081147    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.635733    0.523103   11.906513    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.295458    0.468489   11.885174    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.939098    1.804546   13.718959    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.612791    0.474489   15.561431    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.232286    0.495579   15.579886    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.908589    1.789991   17.417137    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.546201    0.454863   19.350713    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.170646    0.524212   19.301085    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.572168    3.147230   11.874371    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.591076    3.066962   15.560071    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.560622    3.037860   19.350140    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.130167    1.863559    9.957393    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.864860    0.521881   11.803705    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.144474    1.779206   13.718807    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.858716    0.473603   15.559164    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.166432    1.789282   17.425539    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.869275    0.510171   19.331917    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.540717    1.813431   10.042056    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.475223    4.434919   10.095761    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.171623    3.134481   11.905028    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.820434    3.113780   11.886749    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.541543    1.801818   13.742120    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.539513    4.407234   13.745771    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.234858    3.100042   15.581233    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.848239    3.102256   15.557085    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.557056    1.789209   17.398289    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.535591    4.434467   17.386137    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.257350    3.126571   19.151646    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.898738    3.133154   19.264405    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.853051    4.479876   10.021307    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.080764    7.125454   10.082702    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.589745    5.735343   11.878381    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.223023    5.735662   11.931906    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.902346    4.421834   13.780617    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.898806    7.023830   13.719007    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.598809    5.702243   15.599513    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.232691    5.729052   15.554867    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.911548    4.382237   17.373469    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.932158    7.046511   17.414377    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.582864    5.723043   19.111183    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.272207    5.783039   19.271804    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.090160    4.396281    9.961980    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.301760    7.070260    9.904608    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.879279    5.708820   11.876370    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.157442    4.420014   13.741237    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.162775    7.036643   13.743414    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.833886    5.740774   15.557080    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.118182    4.399904   17.393365    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.134799    7.043021   17.409316    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.761675    5.659472   19.314203    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.676100    7.034843   10.102295    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.556006    7.037376   13.717198    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.532985    7.036231   17.435468    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.790944    1.305439   21.101128    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.513286    2.194344   20.872844    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.496576    5.730759   21.328514    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.912890    4.517636   20.645672    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.868066    7.883757   21.321497    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.140581    6.847602   20.746453    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.058157    3.581139   21.261090    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.050258    0.421390    8.386261    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.219294    0.356952    6.632153    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.204725    3.118381    8.460286    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.209297    3.229077    7.947196    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.158233    6.043775    8.310169    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.575838    5.661770    8.384674    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.793587    1.632602    7.124328    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:10:02 -4598.241397  -2.06
iter:   2 08:11:16 -4598.501293  -2.54  -2.25
iter:   3 08:12:31 -4597.158165  -3.39  -2.22
iter:   4 08:13:45 -4597.107656  -3.79  -2.74
iter:   5 08:15:00 -4597.106920c -4.24  -2.84
iter:   6 08:16:14 -4597.081402c -3.98  -2.90
iter:   7 08:17:28 -4597.073942c -4.74  -3.16
iter:   8 08:18:42 -4597.076273c -4.39  -3.20
iter:   9 08:19:56 -4597.073615c -5.42  -3.47
iter:  10 08:21:10 -4597.074859c -5.11  -3.53
iter:  11 08:22:23 -4597.071416c -5.65  -3.53
iter:  12 08:23:38 -4597.073745c -5.48  -3.69
iter:  13 08:24:52 -4597.072642c -6.43  -3.80
iter:  14 08:26:06 -4597.071756c -6.04  -4.03c
iter:  15 08:27:21 -4597.071696c -7.11  -4.31c
iter:  16 08:28:34 -4597.072044c -6.88  -4.36c
iter:  17 08:29:48 -4597.071744c -6.77  -4.42c
iter:  18 08:31:01 -4597.071871c -7.59c -4.68c

Converged after 18 iterations.

Dipole moment: (-27.771252, -60.162688, -0.204690) |e|*Ang

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

Kinetic:       +565.397312
Potential:     -581.811217
External:        +0.000000
XC:            -4579.623766
Entropy (-ST):   -0.655999
Local:           -0.706201
--------------------------
Free energy:   -4597.399871
Extrapolated:  -4597.071871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.44424    1.89467
  0   345     -0.36452    1.78035
  0   346     -0.32044    1.67823
  0   347     -0.12970    0.87285

  1   344     -0.26105    1.48454
  1   345     -0.15739    1.01061
  1   346     -0.08867    0.67879
  1   347      0.01667    0.30390


Fermi level: -0.15527

No gap

Forces in eV/Ang:
  0 Cu    0.00544   -0.01976    0.02813
  1 Cu    0.06353   -0.00465   -0.00592
  2 Cu    0.00447    0.08181   -0.04012
  3 Cu   -0.06758   -0.01790    0.00918
  4 Cu    0.05366    0.01239   -0.09390
  5 Cu   -0.04126   -0.02513   -0.02927
  6 Cu   -0.08798   -0.07762    0.04136
  7 Cu    0.02162    0.04097    0.02168
  8 Cu   -0.02335   -0.07476    0.01710
  9 Cu    0.01538   -0.02485    0.00615
 10 Cu    0.06256    0.04483    0.00710
 11 Cu    0.02758   -0.02379    0.01591
 12 Cu    0.02469   -0.04020   -0.10447
 13 Cu    0.01681   -0.00141    0.07567
 14 Cu    0.03048    0.04888    0.02846
 15 Cu   -0.03722    0.06495    0.07213
 16 Cu   -0.04273   -0.04783    0.02983
 17 Cu    0.01873    0.04265    0.00696
 18 Cu    0.05792   -0.06950   -0.03472
 19 Cu    0.01258   -0.02520   -0.03239
 20 Cu    0.06123    0.00566    0.03424
 21 Cu    0.06653   -0.01023   -0.04749
 22 Cu   -0.01015   -0.02075   -0.03422
 23 Cu   -0.03774    0.01441   -0.07870
 24 Cu   -0.04751   -0.00642   -0.01350
 25 Cu    0.00017   -0.03172    0.00321
 26 Cu    0.05040   -0.00457    0.08309
 27 Cu    0.05973   -0.01178   -0.01742
 28 Cu   -0.05795    0.02813    0.06856
 29 Cu   -0.01697   -0.02931    0.02052
 30 Cu   -0.00848   -0.00893   -0.01938
 31 Cu   -0.03955    0.05098    0.01728
 32 Cu    0.11567    0.01062   -0.04352
 33 Cu    0.03016   -0.00198   -0.01288
 34 Cu    0.00417   -0.02488   -0.13230
 35 Cu    0.03363    0.08676    0.00102
 36 Cu    0.02568    0.09544    0.00232
 37 Cu   -0.04769    0.05883    0.01942
 38 Cu   -0.02899    0.09466    0.05106
 39 Cu    0.02396    0.00664   -0.02700
 40 Cu    0.02265   -0.02814    0.07387
 41 Cu    0.04298    0.01963    0.03232
 42 Cu    0.03311    0.01653   -0.03443
 43 Cu   -0.05289   -0.03236    0.01620
 44 Cu   -0.01561   -0.01759    0.06681
 45 Cu   -0.04550   -0.00755    0.00023
 46 Cu    0.04599   -0.00916   -0.05315
 47 Cu    0.02573   -0.02588    0.01402
 48 Cu    0.03631   -0.03777    0.04305
 49 Cu   -0.06902    0.04394   -0.00441
 50 Cu    0.01294    0.03605    0.03267
 51 Cu   -0.02087    0.05449    0.01394
 52 Cu   -0.01127    0.00942    0.04206
 53 Cu   -0.00011    0.06443    0.00003
 54 Cl    0.08404   -0.02459   -0.01631
 55 Cl    0.03619    0.05088    0.00790
 56 Cl   -0.06664   -0.02450   -0.07754
 57 Cl    0.01920   -0.01073    0.11774
 58 Cl    0.01139   -0.00866   -0.00703
 59 Cl   -0.08562   -0.02227   -0.04020
 60 Cl    0.06688   -0.06943   -0.01897
 61 Cl   -0.19862   -0.09610    0.07755
 62 Cl   -0.11699   -0.09568   -0.29439
 63 Cl    0.07266    0.08680    0.05132
 64 Cl    0.02227    0.04252    0.16329
 65 Cl   -0.09971    0.08886   -0.04058
 66 Cl    0.06008   -0.04817    0.03907
 67 Cl   -0.10684   -0.14796   -0.06996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.925041    1.833562   10.092850    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.641846    0.514375   11.909456    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.292967    0.472737   11.901086    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.941283    1.802903   13.727758    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.614352    0.471927   15.561854    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.241403    0.500960   15.582627    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.906353    1.787497   17.426610    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.532222    0.454806   19.332649    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.176078    0.535996   19.308666    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.584039    3.147505   11.891367    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.589513    3.058606   15.571078    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.529832    3.059524   19.342168    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.150629    1.882651    9.963767    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.873321    0.521856   11.819902    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.144414    1.774441   13.717607    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.863815    0.474013   15.557247    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.161858    1.798786   17.427353    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.860457    0.526765   19.348992    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.558926    1.810566   10.033285    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.487273    4.432201   10.080059    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191845    3.138912   11.906933    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.827697    3.116359   11.885172    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.543062    1.805941   13.745105    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.552674    4.415943   13.759416    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.239098    3.095503   15.585544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.855300    3.102472   15.566306    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.552063    1.798670   17.397900    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.535166    4.437835   17.389681    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.244097    3.124994   19.162772    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.878698    3.146619   19.268150    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.864591    4.465157   10.034147    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.086080    7.137581   10.077883    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.608327    5.720320   11.884738    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.226905    5.726818   11.935951    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.918623    4.404678   13.800822    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.900616    7.008361   13.732949    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.615760    5.696629   15.609036    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.237970    5.730049   15.572395    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.904058    4.375778   17.374936    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.939615    7.048560   17.422887    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.580277    5.746338   19.094958    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.274310    5.787065   19.264616    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.104970    4.389140    9.933612    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.296736    7.061518    9.972562    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.903671    5.697312   11.872023    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.169447    4.416580   13.757319    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.168775    7.024261   13.754516    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.838713    5.746163   15.565452    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.114836    4.416085   17.393861    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.150488    7.059124   17.394879    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.763889    5.683451   19.298878    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.680367    7.038842   10.119207    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.562198    7.032317   13.718924    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.545512    7.044137   17.432929    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.784447    1.309850   21.097151    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.497115    2.180084   20.889775    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.489527    5.729936   21.310820    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.901386    4.520343   20.638145    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.873952    7.858199   21.331509    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.152664    6.846680   20.747565    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.053326    3.578675   21.270033    ( 0.0000,  0.0000,  0.0000)
  61 Cl     1.022289    0.433541    8.417746    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.194855    0.325123    6.436220    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.189710    3.089072    8.441450    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.261540    3.229611    7.914117    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.120554    6.030105    8.346530    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.572945    5.697086    8.388554    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.754566    1.599424    7.044232    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:33:00 -4598.770249  -1.97
iter:   2 08:34:13 -4599.363429  -2.37  -2.17
iter:   3 08:35:26 -4597.231365  -3.18  -2.13
iter:   4 08:36:40 -4597.208509  -3.36  -2.66
iter:   5 08:37:53 -4597.144721c -4.37  -2.67
iter:   6 08:39:07 -4597.126432c -3.88  -2.83
iter:   7 08:40:20 -4597.114386c -4.79  -3.06
iter:   8 08:41:34 -4597.113247c -4.33  -3.19
iter:   9 08:42:48 -4597.112257c -5.24  -3.42
iter:  10 08:44:02 -4597.113945c -4.60  -3.49
iter:  11 08:45:16 -4597.109805c -5.45  -3.53
iter:  12 08:46:30 -4597.110824c -5.45  -3.52
iter:  13 08:47:44 -4597.110593c -6.28  -3.94
iter:  14 08:48:58 -4597.109888c -5.70  -4.02c
iter:  15 08:50:13 -4597.109990c -6.94  -4.13c
iter:  16 08:51:27 -4597.109853c -6.97  -4.30c
iter:  17 08:52:43 -4597.110167c -7.04  -4.29c
iter:  18 08:53:58 -4597.110093c -7.90c -4.53c

Converged after 18 iterations.

Dipole moment: (-27.760994, -57.685386, -0.157789) |e|*Ang

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

Kinetic:       +564.199928
Potential:     -580.992915
External:        +0.000000
XC:            -4579.288189
Entropy (-ST):   -0.655552
Local:           -0.701140
--------------------------
Free energy:   -4597.437870
Extrapolated:  -4597.110093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.46429    1.89436
  0   345     -0.38253    1.77569
  0   346     -0.34273    1.68340
  0   347     -0.15282    0.88643

  1   344     -0.28080    1.48219
  1   345     -0.18068    1.02521
  1   346     -0.11077    0.68658
  1   347      0.00470    0.28288


Fermi level: -0.17564

No gap

Forces in eV/Ang:
  0 Cu    0.04621   -0.05981    0.05380
  1 Cu    0.04834    0.02829    0.03653
  2 Cu    0.04948    0.08604   -0.05283
  3 Cu   -0.06541   -0.02936   -0.01911
  4 Cu    0.06481    0.01761   -0.07841
  5 Cu   -0.08077   -0.03690   -0.05870
  6 Cu   -0.09677   -0.06518    0.01270
  7 Cu    0.09690    0.10985    0.14901
  8 Cu   -0.05346   -0.11439    0.00268
  9 Cu   -0.00516   -0.03892   -0.01865
 10 Cu    0.07893    0.05468   -0.01488
 11 Cu    0.09059   -0.06994    0.04389
 12 Cu   -0.01686   -0.09927   -0.10680
 13 Cu    0.01333    0.00903    0.05986
 14 Cu    0.05352    0.05824    0.05271
 15 Cu   -0.02835    0.08105    0.07948
 16 Cu   -0.07032   -0.08044    0.04734
 17 Cu    0.05571    0.04748   -0.01383
 18 Cu    0.02354   -0.07179   -0.01880
 19 Cu   -0.00227   -0.02592   -0.03692
 20 Cu    0.03913   -0.01350    0.04751
 21 Cu    0.08445   -0.00751   -0.05004
 22 Cu    0.01027   -0.02275   -0.02714
 23 Cu   -0.04036   -0.02101   -0.11007
 24 Cu   -0.04907    0.01884    0.00939
 25 Cu   -0.02915   -0.02736   -0.02547
 26 Cu    0.06867   -0.01511    0.12098
 27 Cu    0.03493   -0.03307   -0.00750
 28 Cu   -0.04202    0.05621    0.05909
 29 Cu   -0.03350   -0.03056    0.08205
 30 Cu    0.01554    0.02580   -0.05095
 31 Cu   -0.06067    0.01528    0.06054
 32 Cu    0.11461    0.03068    0.00748
 33 Cu    0.06481    0.01702   -0.02892
 34 Cu   -0.01430    0.03015   -0.17666
 35 Cu    0.06935    0.11299   -0.04488
 36 Cu   -0.02418    0.11548   -0.01524
 37 Cu   -0.03427    0.04721   -0.01826
 38 Cu    0.01424    0.09636    0.07799
 39 Cu    0.02014    0.04817   -0.09922
 40 Cu    0.05866   -0.09030    0.14157
 41 Cu    0.01545   -0.01815    0.04762
 42 Cu    0.01495    0.06239    0.02019
 43 Cu   -0.05112   -0.01595   -0.06203
 44 Cu   -0.08244   -0.00494    0.10660
 45 Cu   -0.05360   -0.01081   -0.03146
 46 Cu    0.04382    0.03078   -0.09382
 47 Cu    0.03555   -0.03348    0.00578
 48 Cu    0.02341   -0.08060    0.04309
 49 Cu   -0.11145    0.04503    0.05066
 50 Cu    0.03114    0.00276    0.07592
 51 Cu   -0.02566    0.04503    0.01218
 52 Cu   -0.01861    0.01505    0.05217
 53 Cu   -0.01737    0.06553    0.01234
 54 Cl   -0.02659   -0.07760   -0.06103
 55 Cl    0.16318    0.14369   -0.02528
 56 Cl    0.00048   -0.02080   -0.07300
 57 Cl    0.01889   -0.00514    0.07383
 58 Cl    0.05437    0.07095   -0.03961
 59 Cl   -0.17868   -0.06909   -0.02627
 60 Cl    0.00867   -0.09820   -0.04545
 61 Cl   -0.22220   -0.10614    0.02977
 62 Cl    0.10032    0.08021   -0.17509
 63 Cl    0.13871    0.14181    0.09924
 64 Cl   -0.03132   -0.06880    0.16454
 65 Cl   -0.07350    0.09178   -0.08353
 66 Cl    0.02469   -0.06113    0.03519
 67 Cl   -0.26493   -0.28192   -0.14093

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.934075    1.832227   10.104814    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.657326    0.512439   11.915508    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.298096    0.480622   11.906460    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.936712    1.802273   13.733656    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.623647    0.475536   15.553217    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.241824    0.500424   15.576811    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.899575    1.778450   17.434142    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.537442    0.462529   19.335802    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.174750    0.531695   19.316440    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.589730    3.141630   11.898067    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.599381    3.064713   15.576791    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.521408    3.059124   19.350511    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.161583    1.881662    9.952494    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.884741    0.525692   11.839964    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.151222    1.781758   13.723760    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.865452    0.482690   15.564921    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.159713    1.795344   17.432319    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.863016    0.535502   19.352126    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.573897    1.803191   10.037182    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496175    4.432800   10.078471    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.207109    3.136763   11.913056    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.842408    3.117636   11.878307    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.545436    1.806427   13.744233    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.555160    4.419017   13.755083    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.238365    3.097145   15.588998    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.858218    3.098845   15.571350    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.558906    1.800222   17.411871    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.539135    4.436549   17.388274    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.231932    3.136537   19.169072    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.866396    3.144479   19.273085    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.870262    4.456351   10.044061    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.085061    7.146097   10.087094    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.629757    5.717217   11.886499    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.236781    5.726497   11.936649    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.924464    4.400535   13.790987    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.910602    7.015092   13.735829    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.623372    5.707381   15.611850    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.234572    5.737857   15.579669    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.898630    4.382506   17.383954    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.944193    7.054786   17.419561    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.578133    5.749171   19.098778    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.272603    5.789359   19.260485    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.117348    4.386909    9.915630    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.291507    7.055696   10.012621    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.912583    5.690726   11.877909    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.169431    4.414058   13.762437    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.180109    7.017888   13.751516    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.844482    5.742633   15.569819    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.117397    4.415739   17.400569    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.144516    7.071920   17.390899    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.765071    5.694490   19.294574    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.686464    7.044590   10.126879    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.568055    7.030891   13.726702    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.550467    7.056008   17.431360    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.779589    1.313658   21.092535    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.506390    2.182925   20.889022    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.474150    5.728683   21.296049    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.894139    4.522771   20.640717    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.876469    7.855592   21.331621    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.136384    6.840327   20.739745    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.050245    3.577077   21.273928    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.977690    0.428450    8.439938    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.189821    0.302389    6.290542    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.187936    3.081162    8.449504    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.298368    3.216212    7.909298    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.084717    6.026362    8.369240    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.573509    5.712170    8.392962    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.705401    1.557476    6.969290    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:55:57 -4597.296291  -2.31
iter:   2 08:57:11 -4597.284574  -3.55  -2.68
iter:   3 08:58:24 -4597.238899c -4.27  -2.72
iter:   4 08:59:38 -4597.274975c -3.68  -2.83
iter:   5 09:00:52 -4597.210985c -4.03  -2.81
iter:   6 09:02:05 -4597.200917c -4.35  -3.17
iter:   7 09:03:19 -4597.203687c -4.76  -3.31
iter:   8 09:04:32 -4597.207042c -5.24  -3.42
iter:   9 09:05:47 -4597.200307c -5.28  -3.44
iter:  10 09:07:02 -4597.199871c -5.39  -3.65
iter:  11 09:08:17 -4597.200786c -5.90  -3.76
iter:  12 09:09:31 -4597.199945c -6.62  -4.02c
iter:  13 09:10:45 -4597.200778c -6.34  -4.05c
iter:  14 09:11:58 -4597.200729c -6.93  -4.10c
iter:  15 09:13:13 -4597.200305c -7.02  -4.25c
iter:  16 09:14:28 -4597.200181c -7.32  -4.59c
iter:  17 09:15:43 -4597.200285c -7.91c -4.63c

Converged after 17 iterations.

Dipole moment: (-28.348732, -57.173592, -0.170798) |e|*Ang

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

Kinetic:       +565.315487
Potential:     -581.893022
External:        +0.000000
XC:            -4579.605696
Entropy (-ST):   -0.653099
Local:           -0.690505
--------------------------
Free energy:   -4597.526835
Extrapolated:  -4597.200285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.45287    1.89462
  0   345     -0.37383    1.78157
  0   346     -0.33100    1.68327
  0   347     -0.14177    0.88956

  1   344     -0.27291    1.49661
  1   345     -0.16713    1.01590
  1   346     -0.09841    0.68353
  1   347      0.02507    0.26243


Fermi level: -0.16395

No gap

Forces in eV/Ang:
  0 Cu    0.05828   -0.06402    0.02908
  1 Cu    0.00121    0.03320    0.04425
  2 Cu    0.05507    0.04375   -0.02198
  3 Cu   -0.00402   -0.00978   -0.03589
  4 Cu    0.01769    0.02740   -0.02169
  5 Cu   -0.04392   -0.00651   -0.03717
  6 Cu   -0.04459    0.01590   -0.00119
  7 Cu    0.04313    0.04930    0.12306
  8 Cu   -0.03794   -0.05647   -0.01708
  9 Cu   -0.01161   -0.01838   -0.04343
 10 Cu    0.04266    0.05352   -0.00248
 11 Cu    0.08237   -0.05767    0.02385
 12 Cu   -0.03898   -0.07976   -0.07481
 13 Cu    0.01584    0.01507    0.01076
 14 Cu    0.03486    0.04532    0.05541
 15 Cu   -0.02421    0.05705    0.03062
 16 Cu   -0.03928   -0.04021    0.02989
 17 Cu    0.06592   -0.00680    0.00856
 18 Cu    0.00368   -0.05859   -0.01085
 19 Cu   -0.00051   -0.02785   -0.03178
 20 Cu    0.02222   -0.00560    0.02684
 21 Cu    0.07029   -0.01693   -0.03745
 22 Cu    0.02532   -0.00498    0.00263
 23 Cu   -0.02523   -0.04062   -0.04968
 24 Cu   -0.03136    0.01818    0.02706
 25 Cu   -0.03731   -0.00069   -0.03335
 26 Cu   -0.01354    0.00564    0.07086
 27 Cu    0.00574   -0.01263    0.01104
 28 Cu   -0.00978   -0.01233    0.04546
 29 Cu    0.03101    0.05096    0.04347
 30 Cu    0.03731    0.05122   -0.06155
 31 Cu   -0.08262   -0.04967    0.05683
 32 Cu    0.05815    0.01789    0.04365
 33 Cu    0.06956    0.02500   -0.03286
 34 Cu   -0.02060    0.07172   -0.10011
 35 Cu    0.06152    0.08490   -0.04081
 36 Cu   -0.04895    0.07045   -0.02701
 37 Cu    0.00526   -0.00925   -0.04531
 38 Cu    0.04436    0.06481    0.04624
 39 Cu    0.00015    0.04501   -0.05038
 40 Cu    0.06705   -0.04579    0.09866
 41 Cu    0.00063    0.00052    0.01214
 42 Cu   -0.00064    0.08001    0.07990
 43 Cu   -0.02858    0.00846   -0.09273
 44 Cu   -0.07375    0.01721    0.08791
 45 Cu   -0.01591    0.00182   -0.02988
 46 Cu    0.02447    0.05377   -0.06672
 47 Cu    0.02246   -0.02572   -0.00524
 48 Cu    0.01585   -0.07602    0.02440
 49 Cu   -0.05494   -0.01273    0.08785
 50 Cu   -0.02431   -0.08838    0.00069
 51 Cu   -0.03087    0.01779    0.01598
 52 Cu    0.00479   -0.00039    0.02424
 53 Cu   -0.04597    0.00035    0.01067
 54 Cl    0.05085   -0.03288   -0.01811
 55 Cl    0.05368    0.09650    0.00103
 56 Cl    0.04530   -0.02227   -0.01104
 57 Cl    0.00547   -0.00481    0.07751
 58 Cl   -0.02636    0.04496   -0.05964
 59 Cl   -0.06595    0.01409    0.05779
 60 Cl    0.01817   -0.07434   -0.02342
 61 Cl   -0.14212   -0.08672   -0.01761
 62 Cl    0.02737    0.03450   -0.17198
 63 Cl    0.15105    0.11463    0.05356
 64 Cl   -0.06545   -0.11716    0.12854
 65 Cl   -0.03359    0.09235   -0.07899
 66 Cl   -0.01776   -0.03367    0.00692
 67 Cl   -0.13488   -0.18626   -0.12047

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.946145    1.830443   10.120796    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.678005    0.509851   11.923592    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.304948    0.491156   11.913640    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.930605    1.801433   13.741534    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.636066    0.480357   15.541679    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.242386    0.499707   15.569041    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890520    1.766365   17.444203    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.544417    0.472847   19.340015    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.172976    0.525951   19.326826    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.597332    3.133780   11.907019    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.612563    3.072871   15.584423    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.510154    3.058588   19.361657    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.176216    1.880341    9.937434    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.899998    0.530817   11.866765    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.160316    1.791533   13.731979    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.867640    0.494281   15.575174    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.156848    1.790745   17.438954    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.866435    0.547175   19.356312    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.593897    1.793339   10.042387    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.508068    4.433602   10.076350    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.227501    3.133892   11.921237    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.862063    3.119342   11.869136    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.548607    1.807075   13.743069    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.558481    4.423125   13.749294    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.237385    3.099339   15.593613    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.862115    3.094000   15.578088    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.568047    1.802295   17.430536    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.544437    4.434832   17.386393    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.215680    3.151957   19.177488    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.849962    3.141620   19.279679    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.877838    4.444587   10.057306    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.083698    7.157474   10.099400    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.658386    5.713072   11.888851    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.249974    5.726068   11.937582    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.932267    4.395001   13.777849    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.923942    7.024085   13.739677    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.633542    5.721745   15.615611    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.230032    5.748289   15.589386    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.891378    4.391493   17.396001    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.950308    7.063105   17.415116    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575270    5.752955   19.103881    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.270324    5.792424   19.254967    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.133884    4.383928    9.891607    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.284520    7.047918   10.066137    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.924489    5.681928   11.885771    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.169411    4.410689   13.769275    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.195251    7.009374   13.747508    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.852190    5.737918   15.575654    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.120820    4.415278   17.409531    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.136537    7.089016   17.385581    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.766651    5.709236   19.288825    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.694608    7.052269   10.137129    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.575880    7.028987   13.737093    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.557088    7.071868   17.429264    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.773099    1.318744   21.086369    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.518781    2.186721   20.888016    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.453607    5.727009   21.276315    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.884457    4.526015   20.644154    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.879832    7.852110   21.331771    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.114635    6.831841   20.729296    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.046129    3.574943   21.279132    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.918107    0.421648    8.469585    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.183095    0.272018    6.095923    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.185565    3.070594    8.460264    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.347568    3.198311    7.902859    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.036841    6.021362    8.399579    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.574263    5.732321    8.398850    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.639718    1.501435    6.869170    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:17:43 -4597.429015  -2.04
iter:   2 09:18:57 -4597.355029  -3.30  -2.56
iter:   3 09:20:11 -4597.313719c -4.00  -2.65
iter:   4 09:21:26 -4597.394415c -3.37  -2.71
iter:   5 09:22:40 -4597.268357c -3.82  -2.67
iter:   6 09:23:55 -4597.247412c -3.97  -3.04
iter:   7 09:25:09 -4597.250831c -4.64  -3.17
iter:   8 09:26:23 -4597.255483c -5.04  -3.29
iter:   9 09:27:37 -4597.244901c -4.74  -3.35
iter:  10 09:28:51 -4597.245747c -5.38  -3.72
iter:  11 09:30:05 -4597.245543c -5.79  -3.81
iter:  12 09:31:19 -4597.244382c -6.14  -3.94
iter:  13 09:32:33 -4597.245187c -6.33  -3.82
iter:  14 09:33:47 -4597.245439c -6.31  -4.11c
iter:  15 09:35:01 -4597.245072c -6.39  -4.13c
iter:  16 09:36:15 -4597.245025c -7.39  -4.50c
iter:  17 09:37:30 -4597.245017c -7.22  -4.55c
iter:  18 09:38:45 -4597.245211c -7.84c -4.77c

Converged after 18 iterations.

Dipole moment: (-29.042007, -56.240880, -0.191993) |e|*Ang

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

Kinetic:       +567.873194
Potential:     -583.952486
External:        +0.000000
XC:            -4580.158519
Entropy (-ST):   -0.649389
Local:           -0.682705
--------------------------
Free energy:   -4597.569905
Extrapolated:  -4597.245211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.43491    1.89433
  0   345     -0.36058    1.79002
  0   346     -0.31281    1.68189
  0   347     -0.12498    0.89389

  1   344     -0.26025    1.51526
  1   345     -0.14767    1.00697
  1   346     -0.07999    0.68020
  1   347      0.05420    0.23741


Fermi level: -0.14628

No gap

Forces in eV/Ang:
  0 Cu    0.07080   -0.06968    0.00085
  1 Cu   -0.06707    0.04148    0.05269
  2 Cu    0.06051   -0.00898    0.01577
  3 Cu    0.07943    0.01904   -0.06352
  4 Cu   -0.04709    0.03884    0.05720
  5 Cu    0.00374    0.03343   -0.01087
  6 Cu    0.02362    0.12776   -0.02560
  7 Cu   -0.03260   -0.03821    0.08098
  8 Cu   -0.01735    0.02048   -0.04604
  9 Cu   -0.02165    0.00707   -0.08125
 10 Cu   -0.00586    0.04939    0.00837
 11 Cu    0.07536   -0.04244   -0.00567
 12 Cu   -0.07549   -0.05157   -0.01190
 13 Cu    0.01342    0.02051   -0.06166
 14 Cu    0.00918    0.02625    0.05402
 15 Cu   -0.02063    0.02034   -0.03893
 16 Cu    0.00210    0.01245    0.00650
 17 Cu    0.07933   -0.08278    0.03787
 18 Cu   -0.02823   -0.04326    0.00709
 19 Cu    0.00094   -0.03082   -0.02100
 20 Cu   -0.00808    0.00414   -0.00823
 21 Cu    0.05071   -0.03370   -0.02462
 22 Cu    0.04732    0.01644    0.04373
 23 Cu   -0.00541   -0.06809    0.02855
 24 Cu   -0.00942    0.01458    0.04518
 25 Cu   -0.04874    0.03487   -0.04580
 26 Cu   -0.12068    0.03090   -0.00131
 27 Cu   -0.03385    0.01312    0.03573
 28 Cu    0.03799   -0.10560    0.02556
 29 Cu    0.12758    0.16560   -0.01755
 30 Cu    0.06566    0.08308   -0.07400
 31 Cu   -0.12541   -0.14417    0.07251
 32 Cu   -0.01868    0.00514    0.09031
 33 Cu    0.07138    0.03695   -0.04045
 34 Cu   -0.03039    0.12343   -0.00220
 35 Cu    0.04948    0.04868   -0.04060
 36 Cu   -0.08573    0.01138   -0.04267
 37 Cu    0.05781   -0.08232   -0.08221
 38 Cu    0.08493    0.02633   -0.00185
 39 Cu   -0.02572    0.04154    0.01376
 40 Cu    0.07849    0.01199    0.04604
 41 Cu   -0.02202    0.02916   -0.04125
 42 Cu   -0.02255    0.10823    0.16751
 43 Cu    0.00680    0.04801   -0.14408
 44 Cu   -0.07357    0.04509    0.06641
 45 Cu    0.03556    0.01702   -0.03298
 46 Cu   -0.00282    0.08721   -0.03416
 47 Cu    0.00564   -0.01161   -0.02095
 48 Cu    0.00363   -0.07146   -0.00306
 49 Cu    0.02004   -0.09116    0.13786
 50 Cu   -0.11025   -0.21941   -0.11091
 51 Cu   -0.04233   -0.01533    0.01705
 52 Cu    0.03251   -0.01824   -0.01824
 53 Cu   -0.08558   -0.09050    0.00699
 54 Cl    0.16113    0.02581    0.05049
 55 Cl   -0.09478    0.01950    0.05582
 56 Cl    0.10399   -0.02535    0.08142
 57 Cl   -0.01320   -0.00536    0.09105
 58 Cl   -0.14382    0.00405   -0.07688
 59 Cl    0.09598    0.12757    0.18659
 60 Cl    0.03927   -0.03997    0.02028
 61 Cl   -0.02772   -0.06911   -0.09086
 62 Cl   -0.12070   -0.07782   -0.17003
 63 Cl    0.15185    0.08801    0.00319
 64 Cl   -0.11180   -0.16441    0.07105
 65 Cl    0.02498    0.07757   -0.07613
 66 Cl   -0.08940    0.00353   -0.03536
 67 Cl    0.00096   -0.07764   -0.08009

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.958593    1.824369   10.129986    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.678226    0.512548   11.931473    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.313926    0.497657   11.914952    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.933006    1.800452   13.737943    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.636970    0.484158   15.539422    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.239402    0.500053   15.564697    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.882766    1.770001   17.447125    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.540144    0.472440   19.354160    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.167240    0.520116   19.324271    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.598387    3.131164   11.901945    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.618633    3.079831   15.587701    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.517478    3.052536   19.363960    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.173842    1.873149    9.927374    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.905496    0.532884   11.869409    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.164610    1.797067   13.741424    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.863994    0.501752   15.578105    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.152593    1.785684   17.443054    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.874630    0.546090   19.361370    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.597788    1.781719   10.040496    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.512684    4.429270   10.075729    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.234320    3.132758   11.924830    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.875465    3.113865   11.862152    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.553104    1.806555   13.746270    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.557152    4.416559   13.746785    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.233401    3.099281   15.599233    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.857842    3.093535   15.575238    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.560528    1.803637   17.440008    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.546306    4.433578   17.388723    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.213004    3.144830   19.182501    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.857377    3.156834   19.282724    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.885031    4.451897   10.050865    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.069637    7.149554   10.110574    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.671495    5.712937   11.896781    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.261150    5.729241   11.933106    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.931868    4.403094   13.768594    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.933593    7.034467   13.736181    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.629479    5.730465   15.613520    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.233423    5.744419   15.585322    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.899120    4.399019   17.402970    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.952470    7.069812   17.413198    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.588594    5.751420   19.112104    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.274464    5.796122   19.251486    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.136572    4.396481    9.904481    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.282082    7.047916   10.060154    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.918384    5.682452   11.901109    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.171133    4.409942   13.768501    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.201569    7.015061   13.740045    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.856935    5.733691   15.576559    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.125839    4.406300   17.413159    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.133370    7.087656   17.398550    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.760543    5.693245   19.279802    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.691999    7.053791   10.148085    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.579603    7.026552   13.739717    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.550176    7.069757   17.430553    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.786161    1.306497   21.090203    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.511176    2.205887   20.890311    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.455569    5.745273   21.283380    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.890777    4.519943   20.654082    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.852770    7.858408   21.330320    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.116300    6.841234   20.736496    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.052360    3.571317   21.274950    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.896113    0.414215    8.476914    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.177235    0.253892    5.990890    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.200709    3.076527    8.467191    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.378904    3.180473    7.916528    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.020415    6.035947    8.396296    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.563465    5.740996    8.403025    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.615929    1.466230    6.820979    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:40:44 -4597.457756  -2.46
iter:   2 09:41:59 -4597.431562  -3.47  -2.65
iter:   3 09:43:14 -4597.357213c -4.22  -2.67
iter:   4 09:44:29 -4597.364806c -4.29  -2.87
iter:   5 09:45:43 -4597.325552c -3.77  -2.86
iter:   6 09:46:56 -4597.316146c -4.43  -3.27
iter:   7 09:48:10 -4597.316997c -5.10  -3.36
iter:   8 09:49:24 -4597.317822c -5.61  -3.49
iter:   9 09:50:38 -4597.315852c -5.64  -3.68
iter:  10 09:51:52 -4597.316638c -5.44  -3.63
iter:  11 09:53:06 -4597.315696c -6.22  -3.91
iter:  12 09:54:21 -4597.315585c -6.75  -4.10c
iter:  13 09:55:35 -4597.315967c -6.49  -4.16c
iter:  14 09:56:49 -4597.316050c -7.06  -4.41c
iter:  15 09:58:02 -4597.315616c -7.11  -4.48c
iter:  16 09:59:16 -4597.315905c -7.57c -4.43c

Converged after 16 iterations.

Dipole moment: (-29.707493, -56.681309, -0.200609) |e|*Ang

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

Kinetic:       +566.856278
Potential:     -583.201090
External:        +0.000000
XC:            -4579.959606
Entropy (-ST):   -0.649586
Local:           -0.686695
--------------------------
Free energy:   -4597.640698
Extrapolated:  -4597.315905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.42864    1.89271
  0   345     -0.35799    1.79389
  0   346     -0.30672    1.67807
  0   347     -0.11969    0.89078

  1   344     -0.25370    1.50827
  1   345     -0.14093    0.99658
  1   346     -0.07748    0.68987
  1   347      0.05890    0.23733


Fermi level: -0.14162

No gap

Forces in eV/Ang:
  0 Cu    0.02435   -0.05404   -0.04996
  1 Cu   -0.06212    0.03398    0.00625
  2 Cu    0.03572   -0.05176    0.02156
  3 Cu    0.08451    0.05527   -0.03868
  4 Cu   -0.04520    0.02768    0.07728
  5 Cu    0.02510    0.01384    0.04107
  6 Cu    0.03906    0.10036   -0.02753
  7 Cu   -0.00815   -0.03944    0.05243
  8 Cu    0.01384   -0.00331   -0.03964
  9 Cu    0.00514    0.02295   -0.07699
 10 Cu   -0.02793    0.04802    0.00261
 11 Cu    0.07605   -0.02341   -0.01228
 12 Cu   -0.05139   -0.02138    0.01048
 13 Cu   -0.00126    0.02096   -0.06271
 14 Cu    0.00186    0.02900    0.02052
 15 Cu   -0.02218   -0.02110   -0.02818
 16 Cu    0.00470    0.04854   -0.00253
 17 Cu   -0.01393   -0.04376   -0.00407
 18 Cu   -0.02872   -0.00749    0.01705
 19 Cu    0.01528   -0.02025    0.00613
 20 Cu   -0.01237    0.02493   -0.02995
 21 Cu    0.00108   -0.01544    0.00371
 22 Cu    0.03825    0.03030    0.03375
 23 Cu    0.00681   -0.05589    0.04665
 24 Cu    0.00023    0.01745    0.01519
 25 Cu   -0.02569    0.04717   -0.00061
 26 Cu   -0.08949    0.01654   -0.02431
 27 Cu   -0.04274   -0.00472    0.00808
 28 Cu    0.04121   -0.05922    0.00349
 29 Cu    0.07266    0.04186   -0.00868
 30 Cu    0.04265    0.05561   -0.05097
 31 Cu   -0.06504   -0.12092    0.07118
 32 Cu   -0.08752    0.01046    0.04137
 33 Cu    0.03990    0.01425   -0.01117
 34 Cu   -0.01642    0.08628    0.04928
 35 Cu    0.02045    0.01316   -0.00243
 36 Cu   -0.04831   -0.00774   -0.02292
 37 Cu    0.03825   -0.06218   -0.07072
 38 Cu    0.06094    0.02164   -0.03459
 39 Cu   -0.04584    0.00557    0.01628
 40 Cu    0.01310    0.02598    0.05803
 41 Cu   -0.05847   -0.02019    0.02729
 42 Cu   -0.00408    0.05748    0.13787
 43 Cu   -0.00562    0.03842   -0.08945
 44 Cu   -0.01696    0.04455    0.00253
 45 Cu    0.03812    0.02530   -0.02625
 46 Cu   -0.00863    0.06333    0.01017
 47 Cu    0.00094    0.01059   -0.01771
 48 Cu    0.02527   -0.02370   -0.02002
 49 Cu    0.03071   -0.08918    0.09195
 50 Cu    0.01548   -0.06221    0.02392
 51 Cu   -0.05081   -0.01152   -0.00479
 52 Cu    0.03919   -0.01119   -0.01763
 53 Cu   -0.05200   -0.06350   -0.02293
 54 Cl    0.05460    0.01026    0.09137
 55 Cl   -0.01833    0.00175    0.04640
 56 Cl    0.08658   -0.04961    0.01588
 57 Cl    0.02506    0.04443    0.06322
 58 Cl    0.04410    0.04244    0.01116
 59 Cl   -0.04420    0.00522    0.02556
 60 Cl    0.03072   -0.02485    0.05830
 61 Cl    0.05320   -0.04682   -0.05370
 62 Cl   -0.03389   -0.01349   -0.11672
 63 Cl    0.10048    0.03540   -0.03519
 64 Cl   -0.12356   -0.09549    0.06636
 65 Cl    0.02107    0.00142   -0.09414
 66 Cl   -0.05892    0.01314   -0.05125
 67 Cl    0.00495   -0.05897   -0.09923

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.977463    1.809733   10.126439    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.669043    0.522272   11.935535    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.325747    0.498160   11.921813    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.944595    1.807933   13.729589    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.631622    0.490348   15.548169    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.237008    0.500496   15.568502    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.877911    1.786875   17.448190    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.536754    0.473164   19.380973    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.163338    0.511199   19.314803    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.604026    3.134835   11.884673    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.621430    3.092598   15.591717    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.540692    3.049386   19.368723    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.174129    1.869479    9.919605    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.911330    0.537283   11.865049    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.169267    1.806941   13.752584    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.855796    0.505773   15.579489    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.147977    1.788086   17.448308    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.876323    0.540480   19.366071    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.606336    1.768586   10.048631    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.521222    4.421500   10.073500    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.241390    3.138809   11.924259    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.890092    3.109310   11.857077    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.561945    1.811558   13.754127    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.558314    4.404625   13.750239    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.228209    3.102203   15.605489    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.851254    3.100713   15.573805    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.541902    1.806206   17.443835    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.542213    4.431822   17.390450    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.214658    3.133705   19.193807    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.873997    3.166114   19.277636    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.897832    4.467763   10.030483    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.048352    7.132973   10.126614    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.673631    5.713227   11.906503    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.276433    5.732871   11.924853    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.932416    4.420860   13.766910    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.945149    7.046039   13.733059    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.622306    5.738710   15.609663    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.241717    5.734720   15.573249    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.914533    4.413764   17.407960    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.948431    7.076502   17.415836    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.604065    5.752750   19.136746    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.265703    5.796559   19.262083    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.142307    4.413636    9.926447    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.273496    7.048339   10.052652    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.912814    5.685972   11.914588    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.179948    4.412952   13.765814    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.206124    7.029048   13.734864    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.862903    5.733661   15.575428    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.137392    4.397461   17.412864    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.134947    7.073247   17.423471    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.762823    5.674485   19.279321    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.679288    7.056453   10.160983    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.586204    7.023214   13.738590    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.536614    7.061397   17.430830    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.807535    1.287403   21.113054    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.509013    2.229881   20.895282    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.466769    5.753888   21.285218    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.899770    4.521736   20.687260    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.838428    7.876670   21.339433    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.099478    6.845323   20.742431    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.057414    3.562907   21.278493    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.881411    0.390170    8.475585    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.168140    0.234918    5.853578    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.231666    3.083835    8.468531    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.432964    3.147246    7.930426    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.995992    6.046622    8.377625    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.546730    5.751705    8.399287    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.584254    1.414591    6.748382    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:01:15 -4597.880518  -2.15
iter:   2 10:02:28 -4598.298891  -2.85  -2.39
iter:   3 10:03:42 -4597.458027  -3.58  -2.23
iter:   4 10:04:55 -4597.477290  -3.84  -2.75
iter:   5 10:06:09 -4597.401382c -3.39  -2.70
iter:   6 10:07:22 -4597.384263c -4.29  -3.10
iter:   7 10:08:35 -4597.390524c -4.34  -3.22
iter:   8 10:09:48 -4597.389930c -5.38  -3.38
iter:   9 10:11:02 -4597.383639c -5.08  -3.39
iter:  10 10:12:15 -4597.384716c -5.47  -3.60
iter:  11 10:13:29 -4597.383458c -5.94  -3.73
iter:  12 10:14:43 -4597.382688c -5.86  -3.91
iter:  13 10:15:56 -4597.382768c -6.38  -3.93
iter:  14 10:17:09 -4597.383002c -5.95  -4.02c
iter:  15 10:18:23 -4597.383281c -7.00  -4.35c
iter:  16 10:19:36 -4597.382931c -6.64  -4.33c
iter:  17 10:20:49 -4597.382984c -7.79c -4.55c

Converged after 17 iterations.

Dipole moment: (-30.627370, -58.753775, -0.194594) |e|*Ang

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

Kinetic:       +563.922402
Potential:     -580.934445
External:        +0.000000
XC:            -4579.352218
Entropy (-ST):   -0.652582
Local:           -0.692432
--------------------------
Free energy:   -4597.709275
Extrapolated:  -4597.382984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.43046    1.89270
  0   345     -0.36107    1.79618
  0   346     -0.30521    1.66891
  0   347     -0.11952    0.88090

  1   344     -0.25009    1.48780
  1   345     -0.13858    0.97563
  1   346     -0.08494    0.71549
  1   347      0.05646    0.23858


Fermi level: -0.14345

No gap

Forces in eV/Ang:
  0 Cu   -0.02397    0.00295   -0.07976
  1 Cu   -0.00450    0.02498   -0.02262
  2 Cu   -0.02379   -0.04248   -0.00891
  3 Cu    0.02854    0.04650    0.01578
  4 Cu   -0.00355    0.01968    0.03297
  5 Cu    0.01788   -0.00654    0.06629
  6 Cu    0.02659    0.00640   -0.00241
  7 Cu    0.02435   -0.02171    0.00190
  8 Cu   -0.01042    0.01174   -0.00740
  9 Cu    0.04706    0.01699   -0.02810
 10 Cu   -0.02437    0.01810   -0.01827
 11 Cu    0.03486    0.01531    0.01895
 12 Cu   -0.01665   -0.03060    0.01979
 13 Cu   -0.01608    0.01187   -0.00463
 14 Cu    0.01314    0.01801   -0.02101
 15 Cu   -0.00202   -0.03064    0.01747
 16 Cu    0.00741    0.03467   -0.00406
 17 Cu   -0.06615    0.00290   -0.01637
 18 Cu   -0.05368    0.03985   -0.00379
 19 Cu    0.04293    0.01885    0.01550
 20 Cu   -0.02691    0.01113   -0.05083
 21 Cu   -0.03872    0.01569    0.04682
 22 Cu    0.00921    0.01451   -0.00514
 23 Cu    0.02065   -0.00318    0.01271
 24 Cu    0.00500    0.00159   -0.03017
 25 Cu    0.01772    0.02173    0.05366
 26 Cu    0.00563   -0.02700   -0.02693
 27 Cu    0.00163    0.00179    0.02480
 28 Cu    0.01451    0.02058   -0.01465
 29 Cu    0.01569   -0.08057    0.03831
 30 Cu    0.00700    0.00323   -0.01354
 31 Cu   -0.01603   -0.07274   -0.00932
 32 Cu   -0.08082    0.02354   -0.02687
 33 Cu   -0.03175   -0.01229    0.05331
 34 Cu    0.00049    0.00789    0.03838
 35 Cu   -0.01575   -0.00532    0.02131
 36 Cu    0.01758   -0.00381    0.00036
 37 Cu   -0.00224    0.02339   -0.01919
 38 Cu    0.00380    0.01585   -0.02037
 39 Cu   -0.03948   -0.02771    0.02251
 40 Cu   -0.02267   -0.01424    0.03935
 41 Cu   -0.00839   -0.03217    0.03319
 42 Cu    0.01376   -0.00500    0.03224
 43 Cu   -0.01839    0.02709   -0.06325
 44 Cu    0.01712    0.02362   -0.04866
 45 Cu    0.00385    0.02458   -0.02400
 46 Cu    0.00250    0.01599    0.05095
 47 Cu   -0.00648    0.02244    0.00270
 48 Cu    0.03048    0.04455    0.01255
 49 Cu    0.00846   -0.03125   -0.01254
 50 Cu    0.00653    0.02515    0.01804
 51 Cu   -0.01835   -0.03933   -0.03538
 52 Cu    0.00844    0.03765    0.00286
 53 Cu   -0.00824   -0.01011   -0.01031
 54 Cl    0.00170    0.01208    0.05092
 55 Cl    0.02427   -0.02516    0.03618
 56 Cl    0.00476   -0.08093    0.03345
 57 Cl   -0.01629    0.02129    0.01704
 58 Cl    0.08147    0.03306    0.01462
 59 Cl    0.06205    0.04529    0.00425
 60 Cl    0.06235   -0.01419    0.02260
 61 Cl    0.07680    0.04402   -0.02317
 62 Cl   -0.08911   -0.07107   -0.09242
 63 Cl    0.01029   -0.02253   -0.06004
 64 Cl   -0.10929   -0.01787    0.10449
 65 Cl    0.02835   -0.06103   -0.03629
 66 Cl    0.00419    0.00838   -0.02791
 67 Cl   -0.00311   -0.02974   -0.09248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.991298    1.804735   10.128504    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.671531    0.527108   11.943020    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.333729    0.494489   11.931899    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.955324    1.816937   13.732286    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.632804    0.496778   15.555720    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.241629    0.501562   15.574018    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.878204    1.793060   17.451040    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.536017    0.471849   19.393084    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.156777    0.512806   19.317850    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.614999    3.135231   11.879833    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.622831    3.101665   15.596862    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.544240    3.050262   19.373343    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.178597    1.866269    9.915686    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.919774    0.544275   11.873265    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.175883    1.814951   13.760062    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.855525    0.506497   15.581799    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.145306    1.794654   17.452488    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.870323    0.543936   19.371888    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.611704    1.763890   10.050999    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.536170    4.420059   10.066392    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.251899    3.141340   11.922353    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.900010    3.110779   11.856778    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.570896    1.817221   13.760440    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.566669    4.398975   13.755908    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.229244    3.104637   15.610218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.852287    3.105674   15.583798    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.533342    1.806070   17.447006    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.541304    4.432051   17.396035    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.210961    3.133046   19.199820    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.874477    3.169310   19.282257    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.912961    4.467425   10.029805    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.035890    7.117680   10.140431    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.676283    5.710522   11.915762    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.288566    5.730849   11.928724    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.938900    4.427978   13.773011    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.956621    7.049259   13.736961    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.624798    5.743519   15.611514    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.248106    5.733525   15.571113    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.920191    4.420980   17.410661    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.944348    7.080939   17.418726    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.610024    5.757847   19.148540    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.261610    5.792950   19.261694    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.154481    4.419787    9.927810    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.266666    7.049102   10.073880    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.919123    5.685446   11.916929    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.188209    4.414517   13.766815    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.214998    7.033228   13.740367    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.868786    5.734937   15.578865    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.143851    4.401621   17.417554    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.138074    7.071486   17.432716    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.762416    5.673692   19.276653    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.674827    7.056447   10.167664    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.596381    7.022820   13.742730    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.533862    7.060110   17.428707    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.810804    1.286584   21.127637    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.503682    2.239826   20.903647    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.468766    5.755210   21.284000    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.897219    4.528095   20.699138    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.841141    7.880365   21.345582    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.100445    6.854095   20.748873    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.058203    3.557804   21.281967    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.857183    0.393069    8.488334    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.149351    0.200925    5.657385    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.246882    3.072702    8.463311    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.508002    3.120770    7.931466    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.972255    6.036425    8.385126    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.535520    5.776312    8.395157    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.532879    1.359401    6.649639    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:22:48 -4597.592865  -2.21
iter:   2 10:24:01 -4597.504981  -3.43  -2.65
iter:   3 10:25:15 -4597.468661c -4.20  -2.86
iter:   4 10:26:29 -4597.440449c -3.55  -2.97
iter:   5 10:27:43 -4597.435350c -4.51  -2.98
iter:   6 10:28:57 -4597.429388c -4.35  -3.16
iter:   7 10:30:12 -4597.435187c -4.96  -3.26
iter:   8 10:31:26 -4597.421294c -4.81  -3.22
iter:   9 10:32:40 -4597.420194c -5.30  -3.74
iter:  10 10:33:55 -4597.419567c -6.24  -3.88
iter:  11 10:35:10 -4597.420735c -5.86  -3.91
iter:  12 10:36:24 -4597.420163c -6.65  -3.97
iter:  13 10:37:39 -4597.419592c -6.63  -4.22c
iter:  14 10:38:53 -4597.419699c -7.25  -4.30c
iter:  15 10:40:07 -4597.419562c -6.74  -4.44c
iter:  16 10:41:21 -4597.419920c -7.19  -4.43c
iter:  17 10:42:35 -4597.419842c -7.82c -4.63c

Converged after 17 iterations.

Dipole moment: (-30.824021, -58.123336, -0.176482) |e|*Ang

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

Kinetic:       +562.008876
Potential:     -579.504251
External:        +0.000000
XC:            -4578.905459
Entropy (-ST):   -0.653378
Local:           -0.692319
--------------------------
Free energy:   -4597.746531
Extrapolated:  -4597.419842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.43555    1.89286
  0   345     -0.36775    1.79936
  0   346     -0.30897    1.66567
  0   347     -0.12419    0.87963

  1   344     -0.25117    1.47299
  1   345     -0.14307    0.97347
  1   346     -0.09365    0.73297
  1   347      0.05402    0.23340


Fermi level: -0.14838

No gap

Forces in eV/Ang:
  0 Cu   -0.04710    0.01576   -0.07682
  1 Cu    0.01133    0.01160   -0.04826
  2 Cu   -0.04897   -0.00664   -0.02454
  3 Cu    0.00059    0.01972    0.02370
  4 Cu    0.00963    0.01289    0.00617
  5 Cu    0.00133   -0.00686    0.05386
  6 Cu    0.00533   -0.01764    0.00455
  7 Cu    0.02260   -0.00977   -0.01842
  8 Cu   -0.00828    0.00199   -0.00064
  9 Cu    0.04049    0.01291   -0.00447
 10 Cu   -0.01416   -0.00220   -0.02254
 11 Cu    0.02662    0.02106    0.02122
 12 Cu   -0.02497   -0.04302    0.06503
 13 Cu   -0.02757   -0.00178    0.00128
 14 Cu    0.01913    0.00442   -0.02901
 15 Cu    0.01833   -0.01146    0.03182
 16 Cu    0.01278    0.01037    0.00957
 17 Cu   -0.04870    0.01476   -0.01647
 18 Cu   -0.05036    0.05541    0.00853
 19 Cu    0.03618    0.02811    0.01852
 20 Cu   -0.02681    0.00445   -0.03962
 21 Cu   -0.03688    0.02097    0.03767
 22 Cu   -0.00660   -0.00233   -0.01810
 23 Cu    0.01676    0.02759   -0.00479
 24 Cu    0.00801   -0.00176   -0.03679
 25 Cu    0.03199    0.00628    0.04280
 26 Cu    0.04721   -0.02696   -0.01318
 27 Cu    0.02196   -0.00083    0.01375
 28 Cu    0.01729    0.03201   -0.01038
 29 Cu    0.00646   -0.10096    0.03782
 30 Cu    0.00292   -0.01495   -0.00313
 31 Cu    0.01939   -0.02734   -0.01987
 32 Cu   -0.05084    0.02700   -0.04349
 33 Cu   -0.05327   -0.01451    0.05810
 34 Cu    0.00338   -0.02378    0.01151
 35 Cu   -0.03280    0.00136    0.01811
 36 Cu    0.03158   -0.00629    0.00387
 37 Cu   -0.00721    0.05289    0.00667
 38 Cu   -0.01635    0.01080   -0.01352
 39 Cu   -0.01340   -0.02421    0.02498
 40 Cu   -0.04436   -0.02422    0.02668
 41 Cu    0.02145   -0.01289    0.04599
 42 Cu    0.01890   -0.03100    0.00081
 43 Cu   -0.01287    0.03146   -0.09422
 44 Cu    0.00321    0.01343   -0.03263
 45 Cu   -0.01167    0.02394   -0.01509
 46 Cu   -0.00560    0.00231    0.04364
 47 Cu   -0.00885    0.02083    0.00989
 48 Cu    0.01937    0.04903    0.02774
 49 Cu   -0.00752   -0.01679   -0.03034
 50 Cu    0.02716    0.06870    0.05912
 51 Cu   -0.02763   -0.02827   -0.03051
 52 Cu   -0.01249    0.05624    0.00734
 53 Cu   -0.00072    0.01100    0.01345
 54 Cl   -0.00487    0.00742    0.03005
 55 Cl    0.04241   -0.03252    0.02418
 56 Cl    0.01053   -0.07939    0.01892
 57 Cl   -0.01486   -0.00214    0.01492
 58 Cl    0.06341    0.03951    0.02229
 59 Cl    0.02816    0.01809   -0.02065
 60 Cl    0.06647   -0.00373    0.01974
 61 Cl    0.09414    0.03945   -0.01314
 62 Cl    0.05280    0.02810    0.04533
 63 Cl   -0.01068   -0.02872   -0.05525
 64 Cl   -0.13842    0.02455    0.08645
 65 Cl    0.05360   -0.09364   -0.03452
 66 Cl    0.02253   -0.00791   -0.03712
 67 Cl   -0.11500   -0.11763   -0.18620

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.003688    1.800260   10.130352    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.673759    0.531438   11.949723    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.340877    0.491201   11.940931    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.964933    1.825000   13.734701    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.633862    0.502536   15.562481    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.245768    0.502516   15.578957    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.878467    1.798598   17.453592    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.535357    0.470671   19.403930    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.150901    0.514245   19.320579    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.624825    3.135586   11.875498    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.624086    3.109785   15.601470    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.547419    3.051047   19.377481    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.182598    1.863395    9.912176    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.927335    0.550536   11.880623    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.181807    1.822125   13.766759    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.855282    0.507146   15.583869    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.142913    1.800537   17.456231    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.864950    0.547030   19.377097    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.616511    1.759684   10.053120    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.549557    4.418769   10.060026    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.261311    3.143607   11.920647    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.908892    3.112094   11.856510    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.578911    1.822292   13.766094    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.574150    4.393914   13.760986    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.230170    3.106817   15.614453    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.853212    3.110116   15.592748    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.525677    1.805948   17.449845    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.540491    4.432257   17.401037    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.207650    3.132456   19.205205    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.874906    3.172172   19.286395    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.926509    4.467123   10.029198    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.024729    7.103984   10.152804    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.678657    5.708099   11.924055    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.299432    5.729038   11.932191    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.944706    4.434353   13.778476    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.966894    7.052142   13.740456    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.627030    5.747826   15.613171    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.253827    5.732454   15.569199    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.925258    4.427443   17.413080    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.940691    7.084913   17.421314    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.615360    5.762412   19.159102    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.257944    5.789718   19.261346    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.165383    4.425297    9.929030    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.260549    7.049785   10.092890    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.924773    5.684976   11.919025    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.195608    4.415920   13.767712    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.222945    7.036972   13.745295    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.874054    5.736079   15.581943    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.149635    4.405346   17.421755    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.140875    7.069909   17.440994    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.762052    5.672981   19.274263    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.670832    7.056441   10.173648    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.605495    7.022466   13.746438    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.531397    7.058956   17.426806    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.813732    1.285850   21.140697    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.498908    2.248731   20.911139    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.470554    5.756393   21.282910    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.894935    4.533789   20.709775    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.843571    7.883674   21.351089    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.101311    6.861952   20.754642    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.058910    3.553233   21.285079    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.835485    0.395666    8.499750    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.132524    0.170483    5.481685    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.260509    3.062733    8.458636    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.575203    3.097060    7.932397    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.950998    6.027292    8.391845    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.525481    5.798349    8.391458    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.486870    1.309975    6.561209    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:44:33 -4597.588404  -2.31
iter:   2 10:45:47 -4597.541172  -3.47  -2.68
iter:   3 10:47:00 -4597.554255c -3.90  -2.77
iter:   4 10:48:14 -4597.470429c -4.37  -2.64
iter:   5 10:49:28 -4597.435346c -3.84  -2.91
iter:   6 10:50:41 -4597.436628c -4.38  -3.26
iter:   7 10:51:55 -4597.440482c -4.90  -3.34
iter:   8 10:53:08 -4597.429953c -4.83  -3.32
iter:   9 10:54:21 -4597.431903c -5.83  -3.80
iter:  10 10:55:35 -4597.429380c -5.66  -3.68
iter:  11 10:56:49 -4597.430305c -5.95  -3.90
iter:  12 10:58:02 -4597.430221c -6.70  -4.06c
iter:  13 10:59:16 -4597.429716c -6.86  -4.18c
iter:  14 11:00:30 -4597.429898c -7.19  -4.45c
iter:  15 11:01:44 -4597.429677c -7.16  -4.40c
iter:  16 11:02:58 -4597.429514c -7.10  -4.59c
iter:  17 11:04:12 -4597.429697c -7.66c -4.55c

Converged after 17 iterations.

Dipole moment: (-30.867109, -57.151845, -0.161334) |e|*Ang

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

Kinetic:       +560.402481
Potential:     -578.311941
External:        +0.000000
XC:            -4578.500777
Entropy (-ST):   -0.654347
Local:           -0.692287
--------------------------
Free energy:   -4597.756871
Extrapolated:  -4597.429697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.44064    1.89327
  0   345     -0.37406    1.80227
  0   346     -0.31274    1.66311
  0   347     -0.12899    0.88018

  1   344     -0.25165    1.45655
  1   345     -0.14744    0.97186
  1   346     -0.10192    0.74973
  1   347      0.05154    0.22890


Fermi level: -0.15306

No gap

Forces in eV/Ang:
  0 Cu   -0.06737    0.02639   -0.07626
  1 Cu    0.02535   -0.00184   -0.07003
  2 Cu   -0.07209    0.02549   -0.03874
  3 Cu   -0.02388   -0.00439    0.03127
  4 Cu    0.02030    0.00674   -0.01522
  5 Cu   -0.01320   -0.00774    0.04335
  6 Cu   -0.01414   -0.03738    0.01127
  7 Cu    0.02060   -0.00047   -0.03780
  8 Cu   -0.00664   -0.00683    0.00435
  9 Cu    0.03323    0.01048    0.01588
 10 Cu   -0.00542   -0.01994   -0.02441
 11 Cu    0.02009    0.02677    0.02201
 12 Cu   -0.03225   -0.05330    0.11263
 13 Cu   -0.03881   -0.01568    0.00540
 14 Cu    0.02276   -0.00700   -0.03490
 15 Cu    0.03607    0.00632    0.04641
 16 Cu    0.01772   -0.01100    0.02151
 17 Cu   -0.03100    0.02420   -0.01827
 18 Cu   -0.04585    0.07056    0.01894
 19 Cu    0.02847    0.03789    0.01902
 20 Cu   -0.02696   -0.00035   -0.02972
 21 Cu   -0.03463    0.02683    0.03121
 22 Cu   -0.02036   -0.01766   -0.02807
 23 Cu    0.01423    0.05610   -0.01879
 24 Cu    0.01153   -0.00426   -0.04003
 25 Cu    0.04368   -0.00650    0.03429
 26 Cu    0.08445   -0.02547   -0.00152
 27 Cu    0.03932   -0.00337    0.00338
 28 Cu    0.01961    0.04295   -0.00763
 29 Cu   -0.00160   -0.11680    0.03712
 30 Cu    0.00101   -0.02944    0.00578
 31 Cu    0.05123    0.01138   -0.03156
 32 Cu   -0.02516    0.03036   -0.05780
 33 Cu   -0.07343   -0.01574    0.06069
 34 Cu    0.00495   -0.05159   -0.01080
 35 Cu   -0.04865    0.00679    0.01536
 36 Cu    0.04330   -0.00934    0.00891
 37 Cu   -0.01021    0.07697    0.03109
 38 Cu   -0.03513    0.00553   -0.00644
 39 Cu    0.00957   -0.02132    0.02943
 40 Cu   -0.06383   -0.03324    0.01378
 41 Cu    0.04794    0.00480    0.05748
 42 Cu    0.02229   -0.05680   -0.03018
 43 Cu   -0.00540    0.03321   -0.12424
 44 Cu   -0.01113    0.00348   -0.01649
 45 Cu   -0.02773    0.02357   -0.00541
 46 Cu   -0.01324   -0.01139    0.03769
 47 Cu   -0.01130    0.01812    0.01721
 48 Cu    0.00995    0.05230    0.04114
 49 Cu   -0.02140   -0.00502   -0.04619
 50 Cu    0.04473    0.10557    0.09495
 51 Cu   -0.03568   -0.01967   -0.02695
 52 Cu   -0.03131    0.07061    0.01178
 53 Cu    0.00596    0.02804    0.03586
 54 Cl   -0.00902    0.00507    0.01735
 55 Cl    0.05724   -0.03478    0.02170
 56 Cl    0.01767   -0.07888    0.00608
 57 Cl   -0.01361   -0.02243    0.01331
 58 Cl    0.05313    0.04531    0.02764
 59 Cl   -0.00113   -0.00910   -0.04062
 60 Cl    0.06694    0.00537    0.02083
 61 Cl    0.11287    0.03366   -0.01221
 62 Cl    0.20885    0.14767    0.20718
 63 Cl   -0.02720   -0.03072   -0.04965
 64 Cl   -0.17075    0.06188    0.06016
 65 Cl    0.07761   -0.11881   -0.02751
 66 Cl    0.03405   -0.02330   -0.04770
 67 Cl   -0.24728   -0.22338   -0.31552

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.005194    1.797584   10.117715    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.675557    0.536205   11.947230    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.337702    0.490299   11.942188    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.974602    1.831741   13.735036    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.635477    0.508861   15.567248    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.248269    0.503014   15.589876    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.878334    1.803120   17.455895    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.540452    0.469385   19.417191    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.145565    0.516176   19.324356    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.636650    3.138047   11.868735    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.624497    3.116149   15.599925    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.560548    3.051903   19.381922    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.181252    1.851553    9.921078    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.929373    0.552314   11.885754    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.190933    1.829225   13.768946    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.855733    0.508542   15.591086    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.143767    1.802384   17.459788    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.860601    0.545671   19.376855    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.613963    1.765927   10.066977    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.562280    4.422053   10.054993    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.264276    3.149593   11.914878    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.915545    3.116990   11.860932    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.585788    1.824844   13.765583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.580170    4.393994   13.763354    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.231099    3.107518   15.612455    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.856090    3.114279   15.600967    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.524373    1.804777   17.451722    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.544042    4.434313   17.405388    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.208564    3.136848   19.208703    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.883289    3.163422   19.291667    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.937619    4.466706   10.024150    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.015271    7.086120   10.160055    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.673056    5.709047   11.925215    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.301696    5.728786   11.940877    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.945843    4.439677   13.780775    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.969234    7.058099   13.744031    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.628250    5.752584   15.612290    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.257683    5.737190   15.565241    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.928790    4.437266   17.411434    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.936774    7.083679   17.426707    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.612501    5.759489   19.175576    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.256026    5.787984   19.270923    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.174286    4.425996    9.930158    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.253886    7.056677   10.085025    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.923872    5.689650   11.916823    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.197357    4.422484   13.765314    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.225954    7.043504   13.751434    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.875995    5.739902   15.585353    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.157805    4.408592   17.427175    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.139756    7.061114   17.449381    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.761213    5.673560   19.282754    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.660701    7.054373   10.170652    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.610414    7.029865   13.749832    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.525793    7.058837   17.431384    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.820003    1.292008   21.158120    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.502795    2.248941   20.914596    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.474932    5.739355   21.286806    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.889726    4.540382   20.728893    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.850803    7.899604   21.356240    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.101818    6.871161   20.763999    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.067019    3.548258   21.287402    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.834058    0.396164    8.492429    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.125657    0.150782    5.388493    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.275340    3.055528    8.451325    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.643550    3.080981    7.942423    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.948867    6.010311    8.387459    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.519835    5.808109    8.379136    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.443240    1.254583    6.469851    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:06:10 -4597.599705  -2.47
iter:   2 11:07:24 -4597.592659  -3.53  -2.73
iter:   3 11:08:38 -4597.536882c -4.07  -2.66
iter:   4 11:09:52 -4597.520990c -4.25  -2.87
iter:   5 11:11:06 -4597.485554c -3.87  -2.91
iter:   6 11:12:19 -4597.470599c -4.63  -3.00
iter:   7 11:13:33 -4597.471795c -5.51  -3.48
iter:   8 11:14:47 -4597.470241c -5.15  -3.49
iter:   9 11:16:01 -4597.469066c -5.97  -3.70
iter:  10 11:17:14 -4597.469876c -6.30  -3.92
iter:  11 11:18:28 -4597.468985c -5.97  -3.84
iter:  12 11:19:41 -4597.468806c -6.71  -4.14c
iter:  13 11:20:55 -4597.468491c -6.37  -4.22c
iter:  14 11:22:08 -4597.468712c -7.34  -4.23c
iter:  15 11:23:22 -4597.468752c -7.69c -4.46c

Converged after 15 iterations.

Dipole moment: (-30.951373, -57.563206, -0.194749) |e|*Ang

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

Kinetic:       +559.910652
Potential:     -577.944342
External:        +0.000000
XC:            -4578.419473
Entropy (-ST):   -0.656084
Local:           -0.687546
--------------------------
Free energy:   -4597.796794
Extrapolated:  -4597.468752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.42950    1.89618
  0   345     -0.36229    1.80632
  0   346     -0.29681    1.65786
  0   347     -0.11341    0.87272

  1   344     -0.23332    1.43947
  1   345     -0.13296    0.96979
  1   346     -0.09088    0.76395
  1   347      0.06636    0.22737


Fermi level: -0.13900

No gap

Forces in eV/Ang:
  0 Cu   -0.06778    0.03397   -0.06347
  1 Cu    0.02022   -0.01727   -0.06615
  2 Cu   -0.05820    0.03537   -0.05274
  3 Cu   -0.04529   -0.02464    0.03376
  4 Cu    0.01887   -0.00180   -0.02090
  5 Cu   -0.01674    0.00067    0.01508
  6 Cu   -0.01173   -0.03260    0.01911
  7 Cu    0.00393    0.01564   -0.05557
  8 Cu   -0.00127   -0.00358    0.00912
  9 Cu    0.00890    0.00672    0.03993
 10 Cu    0.00601   -0.02286   -0.00438
 11 Cu   -0.00021    0.02482    0.01186
 12 Cu   -0.02965   -0.04133    0.08827
 13 Cu   -0.05274   -0.03247   -0.00265
 14 Cu    0.00091   -0.01855   -0.03777
 15 Cu    0.04331    0.02100    0.03307
 16 Cu    0.03348   -0.01680    0.03373
 17 Cu   -0.00207    0.01392   -0.01026
 18 Cu   -0.03240    0.06504    0.00249
 19 Cu    0.01060    0.04365    0.01973
 20 Cu   -0.01832   -0.01632   -0.00876
 21 Cu   -0.02807    0.02754    0.02403
 22 Cu   -0.02851   -0.02074   -0.01539
 23 Cu    0.00246    0.06448   -0.01854
 24 Cu    0.02545    0.01143   -0.01320
 25 Cu    0.04269   -0.01510    0.00862
 26 Cu    0.08858   -0.01461    0.01343
 27 Cu    0.03488   -0.00890    0.00631
 28 Cu    0.02811    0.04133    0.00273
 29 Cu   -0.00547   -0.07037    0.01545
 30 Cu    0.00497   -0.04203    0.01983
 31 Cu    0.07557    0.07106   -0.05821
 32 Cu   -0.00832    0.03366   -0.06265
 33 Cu   -0.07311   -0.00599    0.03291
 34 Cu    0.00918   -0.05933   -0.02385
 35 Cu   -0.04998    0.00677    0.00199
 36 Cu    0.04464   -0.01669    0.01561
 37 Cu   -0.01114    0.06887    0.05552
 38 Cu   -0.03005   -0.01747    0.01956
 39 Cu    0.02449   -0.01225    0.04603
 40 Cu   -0.04619   -0.02650   -0.01182
 41 Cu    0.03720    0.00712    0.04666
 42 Cu    0.02403   -0.06750   -0.04637
 43 Cu   -0.00677    0.01973   -0.10824
 44 Cu   -0.00665    0.00949   -0.01012
 45 Cu   -0.02862    0.01271    0.00812
 46 Cu   -0.02735   -0.02046    0.01821
 47 Cu   -0.01130    0.00441    0.01788
 48 Cu   -0.01234    0.03860    0.04772
 49 Cu   -0.02342    0.02360   -0.04963
 50 Cu    0.05719    0.09274    0.08371
 51 Cu   -0.02279   -0.02066   -0.02812
 52 Cu   -0.04250    0.06119    0.00792
 53 Cu    0.01604    0.03220    0.04767
 54 Cl    0.00517   -0.02088   -0.00334
 55 Cl    0.04050   -0.01228    0.00809
 56 Cl    0.02938   -0.04446    0.02803
 57 Cl    0.02977   -0.02619   -0.00997
 58 Cl    0.01327    0.00919    0.02340
 59 Cl   -0.01441   -0.02744   -0.04106
 60 Cl    0.03271    0.00768    0.02919
 61 Cl    0.06495    0.04327    0.00574
 62 Cl   -0.04488   -0.07266   -0.03415
 63 Cl   -0.02185   -0.04101   -0.05468
 64 Cl   -0.13472    0.04529    0.09074
 65 Cl    0.07975   -0.09796   -0.03058
 66 Cl    0.05728    0.00737   -0.02341
 67 Cl    0.11374    0.07415   -0.04550

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.990847    1.805795   10.103048    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.675653    0.534704   11.936714    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.324978    0.492786   11.932263    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.975134    1.830215   13.737931    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.637127    0.509503   15.567386    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.247926    0.502834   15.599759    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.877190    1.799601   17.457805    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.539489    0.465761   19.417775    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.141524    0.518915   19.327703    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.642787    3.139900   11.872115    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.622130    3.112701   15.596182    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.567559    3.054228   19.377290    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.171457    1.837555    9.943747    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.918641    0.545907   11.883004    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.194102    1.827189   13.762420    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.861676    0.509247   15.597691    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.147670    1.800006   17.463650    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.856595    0.546323   19.375032    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.601185    1.780916   10.071353    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.566975    4.429235   10.054654    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.259281    3.151324   11.909454    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.910952    3.122542   11.869674    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.584774    1.821722   13.761588    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.582933    4.401644   13.763445    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.235971    3.106425   15.608947    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.862564    3.113696   15.605987    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.533121    1.802082   17.452380    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.552244    4.434356   17.409565    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.215708    3.141239   19.204621    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.889054    3.153061   19.298690    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.942225    4.462348   10.024571    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.021031    7.081306   10.151845    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.662816    5.713826   11.917483    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.288884    5.726959   11.952776    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.945203    4.433177   13.782650    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.959478    7.058260   13.747233    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.633326    5.749205   15.614204    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.258984    5.746129   15.569573    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.928876    4.435015   17.407607    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.938156    7.077557   17.434662    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.606100    5.752670   19.179185    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.266466    5.785397   19.281972    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.176552    4.417757    9.932482    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.252774    7.066007   10.049836    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.920178    5.696042   11.912162    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.192549    4.427892   13.764097    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.220470    7.044441   13.758722    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.873653    5.743099   15.589806    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.159895    4.415665   17.434236    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.138054    7.057634   17.446516    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.768479    5.684123   19.303462    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.651488    7.047606   10.164633    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.606157    7.042050   13.752065    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.524888    7.060508   17.440299    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.818724    1.288110   21.167225    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.502414    2.250816   20.916126    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.486015    5.733935   21.303222    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.900052    4.538672   20.728645    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.850943    7.913114   21.362471    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.112160    6.875892   20.764076    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.076665    3.549317   21.285314    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.858353    0.414391    8.484727    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.127726    0.141300    5.372575    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.278493    3.044279    8.436004    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.690080    3.089274    7.960270    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.975693    5.991240    8.374991    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.523025    5.814074    8.368559    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.447089    1.242862    6.435026    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:25:21 -4597.669393  -2.58
iter:   2 11:26:34 -4597.887119  -3.24  -2.57
iter:   3 11:27:48 -4597.532427  -3.87  -2.51
iter:   4 11:29:02 -4597.534748  -4.78  -2.94
iter:   5 11:30:15 -4597.515873c -3.88  -2.97
iter:   6 11:31:30 -4597.511462c -5.19  -3.07
iter:   7 11:32:44 -4597.508237c -5.28  -3.20
iter:   8 11:33:58 -4597.509591c -5.06  -3.46
iter:   9 11:35:12 -4597.510454c -5.49  -3.62
iter:  10 11:36:26 -4597.508602c -5.95  -3.69
iter:  11 11:37:41 -4597.508057c -5.51  -3.95
iter:  12 11:38:55 -4597.507870c -6.61  -4.17c
iter:  13 11:40:09 -4597.508300c -6.98  -4.13c
iter:  14 11:41:23 -4597.508173c -7.00  -4.34c
iter:  15 11:42:37 -4597.508115c -6.94  -4.46c
iter:  16 11:43:52 -4597.508310c -7.27  -4.53c
iter:  17 11:45:05 -4597.508027c -7.26  -4.55c
iter:  18 11:46:19 -4597.508089c -7.73c -4.73c

Converged after 18 iterations.

Dipole moment: (-30.300671, -57.785638, -0.197094) |e|*Ang

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

Kinetic:       +558.541463
Potential:     -576.825321
External:        +0.000000
XC:            -4578.187590
Entropy (-ST):   -0.656425
Local:           -0.708428
--------------------------
Free energy:   -4597.836301
Extrapolated:  -4597.508089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.43277    1.89822
  0   345     -0.36559    1.80999
  0   346     -0.29771    1.65705
  0   347     -0.11219    0.86091

  1   344     -0.23497    1.44133
  1   345     -0.13394    0.96877
  1   346     -0.09463    0.77606
  1   347      0.06460    0.22854


Fermi level: -0.14019

No gap

Forces in eV/Ang:
  0 Cu   -0.03688    0.02930   -0.03622
  1 Cu   -0.01098   -0.01843   -0.02034
  2 Cu   -0.00679    0.01772   -0.04612
  3 Cu   -0.04127   -0.02718    0.01699
  4 Cu    0.00143   -0.00364   -0.00486
  5 Cu   -0.00673    0.01444   -0.01263
  6 Cu    0.01483   -0.00257    0.01142
  7 Cu    0.00529    0.03987   -0.02032
  8 Cu    0.00465    0.01740    0.01112
  9 Cu   -0.02789    0.00584    0.03710
 10 Cu    0.01631   -0.00903    0.01902
 11 Cu    0.00064    0.00808    0.02468
 12 Cu   -0.02969    0.00456    0.01123
 13 Cu   -0.05108   -0.03552   -0.02041
 14 Cu   -0.02195   -0.01648   -0.02871
 15 Cu    0.02187    0.01704    0.00567
 16 Cu    0.03510   -0.00493    0.02510
 17 Cu    0.02366   -0.00832   -0.00473
 18 Cu   -0.00579    0.03790   -0.01248
 19 Cu   -0.01718    0.03081    0.00039
 20 Cu   -0.00033   -0.02423    0.01408
 21 Cu   -0.01518    0.00807    0.00511
 22 Cu   -0.02271   -0.00521    0.00797
 23 Cu   -0.01922    0.03731    0.00111
 24 Cu    0.02767    0.02621    0.01688
 25 Cu    0.02156   -0.00913   -0.02780
 26 Cu    0.05261    0.00300    0.01827
 27 Cu    0.01994    0.00783    0.01436
 28 Cu    0.02142    0.01414    0.00018
 29 Cu    0.00271    0.00735   -0.01095
 30 Cu    0.00694   -0.02726    0.00519
 31 Cu    0.03268    0.06465   -0.05765
 32 Cu   -0.00265    0.02899   -0.05596
 33 Cu   -0.02819    0.01767   -0.02360
 34 Cu    0.00240   -0.01568   -0.01882
 35 Cu   -0.02784    0.00747   -0.01506
 36 Cu    0.01415   -0.00721    0.00623
 37 Cu   -0.01169    0.02223    0.03720
 38 Cu   -0.00315   -0.01824    0.04177
 39 Cu    0.01892   -0.00062    0.03779
 40 Cu    0.01474   -0.01520   -0.01866
 41 Cu    0.01828    0.01340    0.02972
 42 Cu    0.03215   -0.03268   -0.01096
 43 Cu   -0.01095   -0.00770   -0.05933
 44 Cu   -0.00187    0.02864   -0.01035
 45 Cu   -0.00363    0.00061    0.01503
 46 Cu   -0.03567   -0.00761   -0.00712
 47 Cu   -0.00579   -0.00845    0.00235
 48 Cu   -0.02720   -0.00867    0.02084
 49 Cu   -0.01085    0.03295   -0.01473
 50 Cu    0.00916   -0.00323    0.01064
 51 Cu   -0.00125   -0.00548   -0.01853
 52 Cu   -0.03469    0.01805   -0.00490
 53 Cu    0.02201    0.01046    0.04166
 54 Cl    0.03052   -0.01994   -0.03054
 55 Cl    0.01979   -0.01518    0.01954
 56 Cl    0.01597   -0.03002    0.01870
 57 Cl    0.01193   -0.01312   -0.00999
 58 Cl    0.01930   -0.01441    0.00949
 59 Cl   -0.00399   -0.01332    0.01699
 60 Cl    0.01652    0.00912    0.03050
 61 Cl   -0.01025    0.05392   -0.01721
 62 Cl   -0.17990   -0.18874   -0.12875
 63 Cl    0.00146   -0.00459   -0.00488
 64 Cl   -0.09673   -0.07622    0.11711
 65 Cl    0.06620   -0.07175   -0.00784
 66 Cl    0.06029    0.04666    0.00952
 67 Cl    0.13376    0.10081    0.02790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.983072    1.813970   10.088827    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.678278    0.534389   11.929356    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.316827    0.497099   11.926585    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.980164    1.831022   13.745026    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.641210    0.514059   15.572476    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.250702    0.505806   15.613537    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.876079    1.800757   17.464095    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.537665    0.465599   19.422743    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.134765    0.525192   19.334696    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.656157    3.142915   11.877889    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.622628    3.112587   15.598813    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.572973    3.060140   19.377461    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.162321    1.820588    9.970249    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.910278    0.541219   11.886278    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.202281    1.828157   13.758595    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.872071    0.513388   15.608186    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.151704    1.802772   17.475253    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.851438    0.552014   19.379875    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.592404    1.796894   10.076005    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.583302    4.438129   10.046933    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.264174    3.153543   11.904499    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.914245    3.130250   11.877798    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.589247    1.821829   13.762936    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.592684    4.411000   13.768973    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.244643    3.108912   15.610511    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.873585    3.115837   15.616006    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.542886    1.801521   17.458646    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.561520    4.435113   17.419849    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.221575    3.145340   19.207035    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.892067    3.147926   19.313002    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.961454    4.452926   10.027472    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.022354    7.071611   10.150168    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.658493    5.717805   11.913349    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.283089    5.723763   11.967105    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.952104    4.427252   13.788798    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.955401    7.060270   13.753289    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.643869    5.748099   15.619426    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.265482    5.758247   15.578948    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.930720    4.436419   17.409701    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.940781    7.076135   17.448410    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.602843    5.751638   19.187191    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.276606    5.783524   19.295671    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.193356    4.410707    9.931892    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.245853    7.075411   10.030317    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.922041    5.703333   11.909984    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.194959    4.434628   13.766972    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.219182    7.047063   13.770165    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.876234    5.748093   15.598902    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.162810    4.426011   17.448351    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.138461    7.058496   17.447684    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.778087    5.700254   19.323252    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.638611    7.041232   10.165286    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.606142    7.057233   13.757422    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.525541    7.064526   17.453375    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.819606    1.284809   21.181623    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.501407    2.254352   20.928895    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.500680    5.722742   21.316124    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.907237    4.540245   20.733127    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.856120    7.926407   21.373331    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.121838    6.883902   20.769701    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.087571    3.546303   21.292016    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.860853    0.440936    8.488352    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.111066    0.095155    5.178686    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.291631    3.021400    8.413346    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.817124    3.069728    7.986077    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.986351    5.953500    8.373682    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.522396    5.846872    8.355310    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.403170    1.180530    6.299314    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:48:16 -4598.226700  -2.02
iter:   2 11:49:29 -4599.117868  -2.63  -2.27
iter:   3 11:50:42 -4597.706050  -3.26  -2.20
iter:   4 11:51:56 -4597.733550  -3.96  -2.64
iter:   5 11:53:09 -4597.730858c -3.16  -2.64
iter:   6 11:54:23 -4597.636203c -4.20  -2.52
iter:   7 11:55:37 -4597.552270c -4.10  -2.66
iter:   8 11:56:51 -4597.553294c -4.50  -3.21
iter:   9 11:58:05 -4597.550644c -4.80  -3.29
iter:  10 11:59:19 -4597.552352c -5.33  -3.45
iter:  11 12:00:33 -4597.546934c -5.51  -3.48
iter:  12 12:01:46 -4597.547107c -6.22  -3.70
iter:  13 12:03:00 -4597.547361c -5.86  -3.85
iter:  14 12:04:14 -4597.546414c -6.16  -3.98
iter:  15 12:05:27 -4597.547409c -6.15  -3.90
iter:  16 12:06:41 -4597.547153c -7.25  -4.11c
iter:  17 12:07:55 -4597.547053c -6.51  -4.25c
iter:  18 12:09:09 -4597.546973c -7.67c -4.61c

Converged after 18 iterations.

Dipole moment: (-28.838901, -54.927484, -0.201523) |e|*Ang

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

Kinetic:       +556.275785
Potential:     -575.117723
External:        +0.000000
XC:            -4577.667793
Entropy (-ST):   -0.656732
Local:           -0.708876
--------------------------
Free energy:   -4597.875339
Extrapolated:  -4597.546973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.43418    1.90063
  0   345     -0.36874    1.81719
  0   346     -0.29614    1.65575
  0   347     -0.10803    0.84599

  1   344     -0.23112    1.43025
  1   345     -0.13278    0.96853
  1   346     -0.09917    0.80307
  1   347      0.07018    0.21965


Fermi level: -0.13908

No gap

Forces in eV/Ang:
  0 Cu   -0.00902    0.03602    0.00952
  1 Cu   -0.03947   -0.01704    0.02739
  2 Cu    0.03171    0.00997   -0.03137
  3 Cu   -0.03425   -0.02640   -0.00216
  4 Cu   -0.01605   -0.00815    0.00839
  5 Cu    0.00278    0.02614   -0.04052
  6 Cu    0.04431    0.02030    0.00479
  7 Cu    0.01079    0.05897    0.01374
  8 Cu    0.02243    0.03167    0.01630
  9 Cu   -0.06250    0.00034    0.02876
 10 Cu    0.02894    0.00486    0.03364
 11 Cu    0.00109   -0.00550    0.04075
 12 Cu   -0.02581    0.04868   -0.03357
 13 Cu   -0.05314   -0.04195   -0.02720
 14 Cu   -0.04664   -0.01423   -0.01655
 15 Cu   -0.00484    0.00970   -0.02324
 16 Cu    0.03501   -0.00054    0.01043
 17 Cu    0.04976   -0.03226    0.00701
 18 Cu    0.02325    0.00708   -0.02520
 19 Cu   -0.03627    0.02143   -0.01705
 20 Cu    0.01556   -0.02756    0.04502
 21 Cu   -0.00666   -0.00191   -0.00667
 22 Cu   -0.02081    0.00897    0.02170
 23 Cu   -0.04186    0.01238    0.01157
 24 Cu    0.02815    0.03694    0.04782
 25 Cu   -0.00407   -0.00281   -0.06154
 26 Cu    0.01568    0.02723    0.01894
 27 Cu    0.00567    0.02522    0.01297
 28 Cu    0.02089   -0.00865    0.00672
 29 Cu    0.01132    0.07498   -0.02135
 30 Cu    0.00925   -0.00673    0.00273
 31 Cu   -0.01375    0.05355   -0.06363
 32 Cu    0.00269    0.01890   -0.04033
 33 Cu    0.01392    0.03936   -0.07606
 34 Cu   -0.00723    0.03016   -0.01709
 35 Cu   -0.00975    0.00297   -0.02973
 36 Cu   -0.02081    0.00565    0.00446
 37 Cu   -0.01707   -0.02626    0.01778
 38 Cu    0.02470   -0.02014    0.05672
 39 Cu    0.01596    0.00965    0.02013
 40 Cu    0.06564   -0.00240   -0.01952
 41 Cu    0.00443    0.02524    0.01001
 42 Cu    0.03250   -0.01192    0.01437
 43 Cu   -0.01068   -0.03096   -0.03122
 44 Cu   -0.00422    0.03516    0.00083
 45 Cu    0.01468   -0.00780    0.01694
 46 Cu   -0.04057    0.00185   -0.03357
 47 Cu   -0.00438   -0.02030   -0.01161
 48 Cu   -0.03468   -0.05241   -0.01877
 49 Cu    0.00699    0.03709    0.01833
 50 Cu   -0.03695   -0.09671   -0.05991
 51 Cu    0.01885    0.01843   -0.01368
 52 Cu   -0.02635   -0.03211   -0.01862
 53 Cu    0.02592   -0.00619    0.02807
 54 Cl    0.05604   -0.02065   -0.04215
 55 Cl    0.00641   -0.00738    0.01999
 56 Cl   -0.00770   -0.00933    0.03768
 57 Cl    0.00639   -0.00881    0.00375
 58 Cl    0.00175   -0.04299    0.00426
 59 Cl    0.01782    0.00408    0.08077
 60 Cl    0.00262    0.00994    0.03504
 61 Cl   -0.08645    0.02671   -0.06732
 62 Cl   -0.07868   -0.10866   -0.04276
 63 Cl    0.01785    0.03926    0.04048
 64 Cl   -0.07594   -0.14982    0.12048
 65 Cl    0.07250   -0.05408   -0.00510
 66 Cl    0.07380    0.07496    0.02483
 67 Cl    0.05344    0.03485   -0.00334

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.974860    1.823999   10.069370    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.674176    0.535266   11.922449    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.311273    0.503707   11.915419    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.981078    1.831266   13.750800    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.642322    0.519408   15.580315    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.252183    0.511798   15.624133    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.879666    1.807436   17.471006    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.539013    0.474539   19.429051    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.132181    0.531401   19.339530    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.663867    3.147024   11.882280    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.626083    3.115631   15.604645    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.581811    3.067370   19.384633    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.148409    1.806671    9.993945    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.893714    0.533534   11.884211    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.205210    1.829238   13.752765    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.880366    0.518923   15.616835    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.157979    1.808128   17.489845    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.850746    0.553562   19.387058    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.584618    1.813484   10.073836    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.598426    4.449831   10.037957    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.269435    3.152810   11.901365    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.915607    3.137372   11.884517    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.590966    1.824062   13.766587    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.597225    4.421548   13.773914    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.254709    3.117354   15.616696    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.883224    3.119876   15.619481    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.553991    1.804229   17.467530    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.569059    4.437766   17.433354    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.231258    3.147571   19.218151    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.897007    3.149096   19.327770    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.982868    4.446555   10.024626    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.017153    7.065543   10.140144    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.652750    5.726215   11.903205    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.278184    5.725195   11.970958    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.958191    4.427116   13.790777    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.950318    7.064654   13.754509    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.651304    5.749349   15.624536    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.269654    5.768528   15.589088    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.936016    4.439020   17.420522    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.943180    7.077397   17.464915    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.607530    5.750854   19.198156    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.283203    5.785588   19.315340    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.215603    4.404979    9.937102    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.234197    7.080831   10.001263    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.921028    5.716037   11.908790    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.199349    4.441871   13.768936    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.213094    7.052589   13.776582    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.878277    5.751876   15.606238    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.163294    4.430705   17.461096    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.139391    7.062927   17.452831    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.786522    5.707885   19.333547    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.623630    7.036753   10.162989    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.601692    7.070623   13.759175    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.526728    7.067930   17.469188    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.833799    1.280268   21.191238    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.511622    2.254276   20.949366    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.517846    5.696411   21.328378    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.912291    4.541774   20.748038    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.870361    7.930150   21.382778    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.130127    6.890408   20.785322    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.103616    3.533241   21.309129    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.852199    0.460591    8.479222    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.088467    0.047656    5.006047    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.312782    3.013592    8.392172    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -0.947755    3.030603    8.036833    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.001988    5.910646    8.363516    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.534354    5.881464    8.344031    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.359170    1.112475    6.164301    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:11:08 -4598.328798  -1.99
iter:   2 12:12:23 -4598.304662  -2.76  -2.26
iter:   3 12:13:37 -4597.757106  -3.49  -2.37
iter:   4 12:14:52 -4597.859766  -3.61  -2.60
iter:   5 12:16:06 -4597.704943c -3.21  -2.54
iter:   6 12:17:20 -4597.661446c -4.36  -2.60
iter:   7 12:18:33 -4597.590901c -4.26  -2.71
iter:   8 12:19:47 -4597.589123c -4.59  -3.18
iter:   9 12:21:01 -4597.591252c -4.80  -3.35
iter:  10 12:22:15 -4597.588971c -5.41  -3.38
iter:  11 12:23:28 -4597.584641c -5.30  -3.51
iter:  12 12:24:42 -4597.586026c -5.93  -3.52
iter:  13 12:25:57 -4597.585056c -5.79  -3.77
iter:  14 12:27:13 -4597.584547c -6.31  -4.04c
iter:  15 12:28:28 -4597.585397c -6.18  -3.98
iter:  16 12:29:45 -4597.584730c -6.82  -4.12c
iter:  17 12:31:01 -4597.584952c -6.79  -4.36c
iter:  18 12:32:17 -4597.584940c -7.55c -4.63c

Converged after 18 iterations.

Dipole moment: (-26.800628, -50.498795, -0.237286) |e|*Ang

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

Kinetic:       +553.779037
Potential:     -573.208018
External:        +0.000000
XC:            -4577.109234
Entropy (-ST):   -0.658408
Local:           -0.717520
--------------------------
Free energy:   -4597.914144
Extrapolated:  -4597.584940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.42373    1.90338
  0   345     -0.35875    1.82279
  0   346     -0.28126    1.65154
  0   347     -0.08955    0.82134

  1   344     -0.21141    1.40422
  1   345     -0.11944    0.96887
  1   346     -0.09095    0.82814
  1   347      0.08912    0.20906


Fermi level: -0.12567

No gap

Forces in eV/Ang:
  0 Cu   -0.00216    0.02216    0.04934
  1 Cu   -0.04630   -0.00955    0.03904
  2 Cu    0.02510    0.00873   -0.01245
  3 Cu   -0.02241   -0.00977   -0.01141
  4 Cu   -0.02271   -0.01187    0.01066
  5 Cu    0.00461    0.02326   -0.04790
  6 Cu    0.05988    0.01990    0.00006
  7 Cu    0.01364    0.04521    0.03353
  8 Cu    0.05855    0.01642    0.02622
  9 Cu   -0.05730   -0.00760    0.01634
 10 Cu    0.03377    0.00976    0.02148
 11 Cu   -0.01051   -0.00472    0.04721
 12 Cu    0.01434    0.02770    0.00753
 13 Cu   -0.03125   -0.03212   -0.02446
 14 Cu   -0.05103   -0.00966    0.00497
 15 Cu   -0.02592   -0.00264   -0.03634
 16 Cu    0.02743   -0.00341   -0.01833
 17 Cu    0.05458   -0.03910    0.03293
 18 Cu    0.04046   -0.03438   -0.03552
 19 Cu   -0.03382    0.00717   -0.01551
 20 Cu    0.01079   -0.00978    0.05590
 21 Cu   -0.00916    0.00137   -0.00397
 22 Cu   -0.02564    0.01655    0.01789
 23 Cu   -0.04868   -0.00434    0.00575
 24 Cu    0.01019    0.02549    0.04614
 25 Cu   -0.01869   -0.00249   -0.06081
 26 Cu   -0.01152    0.04180    0.01068
 27 Cu   -0.00792    0.03149   -0.00374
 28 Cu    0.02413   -0.02015    0.02790
 29 Cu    0.02334    0.08649    0.00647
 30 Cu    0.00379    0.00666    0.02576
 31 Cu   -0.04016    0.04886   -0.06395
 32 Cu    0.01377   -0.00783   -0.01325
 33 Cu    0.03489    0.03907   -0.09774
 34 Cu   -0.01642    0.05208   -0.01189
 35 Cu    0.00037   -0.01016   -0.02164
 36 Cu   -0.04141    0.01653    0.01322
 37 Cu   -0.02488   -0.04619    0.00022
 38 Cu    0.02881   -0.01432    0.04361
 39 Cu    0.01449    0.01690   -0.01092
 40 Cu    0.05168    0.01874   -0.00709
 41 Cu    0.00270    0.03987    0.00073
 42 Cu    0.01982    0.00942    0.03385
 43 Cu   -0.01156   -0.03500    0.00070
 44 Cu   -0.00337    0.01360    0.00559
 45 Cu    0.02044   -0.00933    0.01142
 46 Cu   -0.02925    0.00042   -0.03059
 47 Cu   -0.00581   -0.01143   -0.01500
 48 Cu   -0.01082   -0.05408   -0.04562
 49 Cu    0.02425    0.02130    0.03578
 50 Cu   -0.03447   -0.10107   -0.05155
 51 Cu    0.01579    0.07060   -0.02382
 52 Cu   -0.01449   -0.06204   -0.01533
 53 Cu    0.02410   -0.00533   -0.00654
 54 Cl    0.05377   -0.03168   -0.03823
 55 Cl   -0.00076    0.01055   -0.00945
 56 Cl   -0.00337    0.02724    0.03914
 57 Cl    0.00270   -0.00631    0.00238
 58 Cl   -0.01059   -0.06644   -0.01114
 59 Cl    0.01580   -0.02002    0.05283
 60 Cl   -0.00721    0.01493    0.01928
 61 Cl   -0.08418   -0.00430   -0.06899
 62 Cl   -0.08047   -0.10393   -0.03859
 63 Cl   -0.02230    0.04255    0.06835
 64 Cl   -0.07196   -0.11947    0.03472
 65 Cl    0.06855   -0.05076   -0.01493
 66 Cl    0.09541    0.11134    0.01992
 67 Cl    0.01840    0.00905   -0.00074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.965760    1.835113   10.047808    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.669629    0.536237   11.914795    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.305119    0.511029   11.903044    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.982091    1.831537   13.757198    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.643553    0.525336   15.589003    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.253825    0.518439   15.635875    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.883641    1.814837   17.478664    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.540507    0.484447   19.436041    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.129317    0.538282   19.344887    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.672412    3.151578   11.887147    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.629911    3.119005   15.611108    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.591605    3.075382   19.392580    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.132991    1.791248   10.020204    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.875358    0.525017   11.881921    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.208457    1.830436   13.746305    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.889558    0.525058   15.626420    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.164932    1.814062   17.506016    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.849979    0.555277   19.395018    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.575990    1.831870   10.071432    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.615186    4.462799   10.028009    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.275266    3.151998   11.897892    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.917117    3.145264   11.891962    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.592870    1.826537   13.770634    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.602257    4.433238   13.779388    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.265864    3.126709   15.623551    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.893905    3.124351   15.623333    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.566297    1.807231   17.477375    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.577414    4.440706   17.448320    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.241989    3.150043   19.230469    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.902482    3.150392   19.344135    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.006598    4.439495   10.021473    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.011389    7.058818   10.129035    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.646385    5.735536   11.891964    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.272748    5.726782   11.975228    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.964937    4.426965   13.792970    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.944684    7.069513   13.755861    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.659543    5.750734   15.630200    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.274277    5.779921   15.600325    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.941884    4.441902   17.432513    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.945838    7.078796   17.483206    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.612723    5.749984   19.210307    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.290514    5.787874   19.337137    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.240257    4.398632    9.942876    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.221280    7.086838    9.969067    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.919906    5.730116   11.907467    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.204214    4.449898   13.771112    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.206348    7.058712   13.783693    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.880542    5.756069   15.614368    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.163829    4.435907   17.475220    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.140422    7.067838   17.458535    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.795869    5.716342   19.344954    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.607029    7.031790   10.160443    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.596761    7.085461   13.761118    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.528043    7.071703   17.486711    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.849528    1.275236   21.201893    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.522941    2.254193   20.972051    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.536868    5.667231   21.341958    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.917891    4.543468   20.764562    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.886142    7.934299   21.393248    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.139311    6.897619   20.802632    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.121396    3.518767   21.328093    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.842610    0.482372    8.469105    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.063424   -0.004982    4.814730    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.336221    3.004938    8.368707    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.092518    2.987245    8.093081    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.019317    5.863157    8.352250    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.547607    5.919799    8.331532    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.310409    1.037058    6.014682    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:34:18 -4598.540114  -1.89
iter:   2 12:35:33 -4598.628702  -2.64  -2.21
iter:   3 12:36:50 -4597.817186  -3.33  -2.29
iter:   4 12:38:05 -4597.921785  -3.56  -2.55
iter:   5 12:39:21 -4597.784853c -3.08  -2.51
iter:   6 12:40:37 -4597.712979c -4.20  -2.51
iter:   7 12:41:53 -4597.606045c -4.11  -2.62
iter:   8 12:43:09 -4597.600762c -4.46  -3.08
iter:   9 12:44:25 -4597.601262c -4.73  -3.31
iter:  10 12:45:41 -4597.601491c -5.19  -3.35
iter:  11 12:46:57 -4597.596232c -5.53  -3.43
iter:  12 12:48:13 -4597.597010c -6.18  -3.62
iter:  13 12:49:29 -4597.596452c -5.71  -3.74
iter:  14 12:50:46 -4597.595756c -6.24  -3.95
iter:  15 12:52:02 -4597.596937c -6.07  -3.90
iter:  16 12:53:19 -4597.595990c -6.65  -3.97
iter:  17 12:54:35 -4597.596050c -6.88  -4.28c
iter:  18 12:55:51 -4597.596162c -7.13  -4.44c
iter:  19 12:57:07 -4597.596112c -7.41c -4.63c

Converged after 19 iterations.

Dipole moment: (-24.335373, -45.179253, -0.281840) |e|*Ang

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

Kinetic:       +551.443533
Potential:     -571.425426
External:        +0.000000
XC:            -4576.547044
Entropy (-ST):   -0.660394
Local:           -0.736977
--------------------------
Free energy:   -4597.926308
Extrapolated:  -4597.596112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.41012    1.90607
  0   345     -0.34534    1.82784
  0   346     -0.26286    1.64626
  0   347     -0.06775    0.79621

  1   344     -0.18809    1.37567
  1   345     -0.10351    0.97210
  1   346     -0.07936    0.85244
  1   347      0.11152    0.19840


Fermi level: -0.10909

No gap

Forces in eV/Ang:
  0 Cu    0.00432    0.01012    0.08983
  1 Cu   -0.05171   -0.00338    0.05439
  2 Cu    0.01613    0.00840    0.00634
  3 Cu   -0.00830    0.01013   -0.02026
  4 Cu   -0.02895   -0.01403    0.01823
  5 Cu    0.00745    0.02246   -0.05214
  6 Cu    0.07664    0.01969   -0.00387
  7 Cu    0.01688    0.03077    0.05659
  8 Cu    0.09793    0.00152    0.03447
  9 Cu   -0.05392   -0.01760    0.00042
 10 Cu    0.04012    0.01476    0.01366
 11 Cu   -0.02274   -0.00549    0.05429
 12 Cu    0.07910    0.01118    0.04797
 13 Cu   -0.01224   -0.02389   -0.01950
 14 Cu   -0.05709   -0.00553    0.02919
 15 Cu   -0.04874   -0.01431   -0.04624
 16 Cu    0.01987   -0.00626   -0.04922
 17 Cu    0.05955   -0.04555    0.06015
 18 Cu    0.06333   -0.08246   -0.04672
 19 Cu   -0.02531   -0.01194   -0.01325
 20 Cu    0.00700    0.00935    0.07262
 21 Cu   -0.01168    0.00866   -0.00092
 22 Cu   -0.02937    0.02492    0.01421
 23 Cu   -0.05532   -0.02187   -0.00039
 24 Cu   -0.00753    0.01236    0.04947
 25 Cu   -0.03498   -0.00351   -0.05574
 26 Cu   -0.04127    0.05837    0.00189
 27 Cu   -0.02314    0.03787   -0.02058
 28 Cu    0.02714   -0.03309    0.04961
 29 Cu    0.03669    0.09693    0.03668
 30 Cu   -0.00210    0.01834    0.04830
 31 Cu   -0.07309    0.04297   -0.06750
 32 Cu    0.02475   -0.03500    0.01597
 33 Cu    0.05808    0.03957   -0.12003
 34 Cu   -0.02489    0.07398   -0.00364
 35 Cu    0.00948   -0.02303   -0.01362
 36 Cu   -0.06266    0.02868    0.02633
 37 Cu   -0.03280   -0.06731   -0.01388
 38 Cu    0.03476   -0.00851    0.02919
 39 Cu    0.01391    0.02554   -0.04231
 40 Cu    0.03696    0.04222    0.00609
 41 Cu    0.00230    0.05617   -0.00726
 42 Cu    0.00116    0.01140    0.02664
 43 Cu   -0.00939   -0.04078    0.04651
 44 Cu   -0.00335   -0.00906    0.00934
 45 Cu    0.02673   -0.01045    0.00600
 46 Cu   -0.01681   -0.00014   -0.02740
 47 Cu   -0.00653   -0.00206   -0.01422
 48 Cu    0.01521   -0.05699   -0.07312
 49 Cu    0.04307    0.00587    0.05556
 50 Cu   -0.03237   -0.10373   -0.04090
 51 Cu    0.01377    0.12302   -0.02998
 52 Cu   -0.00185   -0.09466   -0.01228
 53 Cu    0.02085   -0.00394   -0.04206
 54 Cl    0.04239   -0.04033   -0.03678
 55 Cl   -0.01086    0.02805   -0.04605
 56 Cl   -0.00123    0.06875    0.03763
 57 Cl    0.00234   -0.00566    0.00319
 58 Cl   -0.01888   -0.08802   -0.03182
 59 Cl    0.01504   -0.04407    0.01851
 60 Cl   -0.01875    0.01888   -0.00259
 61 Cl   -0.11159   -0.02490   -0.07375
 62 Cl   -0.02976   -0.05911   -0.00320
 63 Cl   -0.10993    0.05680    0.09542
 64 Cl   -0.02662   -0.06596   -0.02662
 65 Cl    0.05118   -0.03627   -0.02007
 66 Cl    0.13116    0.11637    0.01173
 67 Cl    0.02518    0.00578    0.00939

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.966428    1.839542   10.055903    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.665555    0.534187   11.918786    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.305472    0.514776   11.903704    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.979118    1.830466   13.757097    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.641927    0.522988   15.589647    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.254202    0.521157   15.630394    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888923    1.815252   17.480750    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.540073    0.491037   19.440323    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.138617    0.538858   19.350100    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.668741    3.150078   11.890570    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.634925    3.118543   15.614559    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.586806    3.079143   19.397170    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.144293    1.795125   10.026909    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.873376    0.521370   11.882646    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.203061    1.828596   13.748053    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.886456    0.525076   15.623121    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.165945    1.813473   17.503915    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.855315    0.553757   19.402430    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.585811    1.825740   10.068039    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.615551    4.463821   10.023752    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.279921    3.153193   11.905639    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.918200    3.147462   11.890815    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.589633    1.829003   13.771985    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.598458    4.434508   13.779923    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.266298    3.128361   15.629669    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.892320    3.123462   15.618437    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.564493    1.813844   17.479836    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.576168    4.444739   17.447925    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.242011    3.149622   19.238317    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.901524    3.160645   19.346216    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.008675    4.438267   10.025863    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.005646    7.068299   10.119727    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.653037    5.730762   11.891897    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.277879    5.729703   11.962598    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.965707    4.430178   13.793228    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.945147    7.065848   13.755325    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.656933    5.753255   15.634681    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.271546    5.775590   15.603912    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.944059    4.440297   17.438691    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.949720    7.082151   17.481655    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.617859    5.755249   19.209537    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.290839    5.794493   19.338971    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.245983    4.396350    9.937860    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.217577    7.079932    9.982904    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.921988    5.728368   11.907525    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.207802    4.448327   13.774532    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.204487    7.056512   13.780837    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.880961    5.756591   15.615228    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.164299    4.432520   17.469771    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.144965    7.073652   17.462502    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.796453    5.713093   19.340038    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.606607    7.045135   10.158885    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.595263    7.076772   13.760029    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.532712    7.074613   17.485865    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.852714    1.271828   21.198213    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.525068    2.255037   20.970518    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.536440    5.671390   21.341223    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.915450    4.542619   20.767944    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.887321    7.922779   21.394619    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.138134    6.890972   20.805482    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.119172    3.517100   21.329280    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.826287    0.481479    8.465408    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.060098   -0.014638    4.782733    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.325671    3.007266    8.374626    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.109333    2.978416    8.087409    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.018982    5.854334    8.353306    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.561973    5.936370    8.332812    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.304304    1.026599    5.999674    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:59:08 -4597.640986  -3.01
iter:   2 13:00:24 -4597.633674  -4.33  -3.09
iter:   3 13:01:39 -4597.647814c -4.69  -3.17
iter:   4 13:02:55 -4597.636181c -4.74  -3.06
iter:   5 13:04:11 -4597.626438c -5.02  -3.26
iter:   6 13:05:27 -4597.625290c -5.28  -3.59
iter:   7 13:06:43 -4597.625244c -6.17  -3.71
iter:   8 13:07:59 -4597.626685c -5.93  -3.76
iter:   9 13:09:14 -4597.625819c -6.49  -3.87
iter:  10 13:10:30 -4597.625511c -6.37  -4.05c
iter:  11 13:11:46 -4597.625982c -6.55  -4.10c
iter:  12 13:13:02 -4597.625447c -6.89  -4.30c
iter:  13 13:14:18 -4597.625583c -7.40c -4.47c

Converged after 13 iterations.

Dipole moment: (-23.916447, -43.391339, -0.270093) |e|*Ang

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

Kinetic:       +550.915768
Potential:     -571.019327
External:        +0.000000
XC:            -4576.443891
Entropy (-ST):   -0.659961
Local:           -0.748152
--------------------------
Free energy:   -4597.955563
Extrapolated:  -4597.625583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.41086    1.90520
  0   345     -0.34727    1.82818
  0   346     -0.26458    1.64626
  0   347     -0.06892    0.79359

  1   344     -0.18886    1.37159
  1   345     -0.10420    0.96695
  1   346     -0.08057    0.84998
  1   347      0.11066    0.19687


Fermi level: -0.11081

No gap

Forces in eV/Ang:
  0 Cu    0.00484   -0.01595    0.06126
  1 Cu   -0.03823   -0.00051    0.04642
  2 Cu    0.00434    0.00163    0.02136
  3 Cu   -0.00784    0.01251   -0.01278
  4 Cu   -0.01465   -0.00781    0.00694
  5 Cu    0.00393    0.00541   -0.02928
  6 Cu    0.05174    0.01070    0.00729
  7 Cu    0.03269    0.01551    0.02398
  8 Cu    0.07586   -0.01453    0.00962
  9 Cu   -0.03093   -0.01263    0.00638
 10 Cu    0.02189    0.01141   -0.00600
 11 Cu   -0.00377   -0.01158    0.02274
 12 Cu    0.04701    0.03062    0.01236
 13 Cu   -0.00115   -0.00787   -0.01014
 14 Cu   -0.03687   -0.00268    0.02721
 15 Cu   -0.04322   -0.01377   -0.03104
 16 Cu    0.00858    0.00224   -0.02956
 17 Cu    0.04358   -0.01594    0.03533
 18 Cu    0.03630   -0.05481   -0.04846
 19 Cu   -0.00170    0.00209   -0.01981
 20 Cu   -0.00424    0.00722    0.02860
 21 Cu   -0.01898   -0.00160    0.00205
 22 Cu   -0.02155    0.01470    0.00142
 23 Cu   -0.03189   -0.02070   -0.00165
 24 Cu   -0.01547    0.00641    0.01520
 25 Cu   -0.02478    0.00445   -0.02876
 26 Cu   -0.01504    0.03242    0.00220
 27 Cu   -0.01853    0.02191   -0.00918
 28 Cu    0.01222   -0.00611    0.02276
 29 Cu    0.03514    0.04094    0.00711
 30 Cu   -0.00342    0.03300    0.04593
 31 Cu   -0.06652    0.00481   -0.05014
 32 Cu    0.01196   -0.01765    0.01512
 33 Cu    0.03898    0.03030   -0.07814
 34 Cu   -0.02037    0.05836   -0.00517
 35 Cu    0.00933   -0.01927   -0.00881
 36 Cu   -0.04677    0.01713    0.01720
 37 Cu   -0.02387   -0.04403   -0.01927
 38 Cu    0.01985    0.00341    0.01890
 39 Cu    0.00883    0.01833   -0.03203
 40 Cu    0.01929    0.02152    0.00060
 41 Cu   -0.00407    0.03474   -0.00331
 42 Cu   -0.02201    0.00290    0.00957
 43 Cu   -0.00528   -0.02952    0.01596
 44 Cu   -0.01273   -0.00734    0.00214
 45 Cu    0.00825   -0.00396   -0.00064
 46 Cu   -0.00657    0.00208   -0.02116
 47 Cu   -0.00804    0.00462   -0.01290
 48 Cu    0.01979   -0.03294   -0.04192
 49 Cu    0.02531   -0.00174    0.03581
 50 Cu   -0.02192   -0.06431   -0.02714
 51 Cu    0.01273    0.07623   -0.03983
 52 Cu   -0.00129   -0.05460   -0.00693
 53 Cu    0.01424    0.00064   -0.03360
 54 Cl    0.03209   -0.02211   -0.01049
 55 Cl    0.00484    0.00580   -0.02290
 56 Cl   -0.00928    0.05036    0.02384
 57 Cl    0.02593    0.00565   -0.01626
 58 Cl   -0.01077   -0.06527   -0.01834
 59 Cl    0.01536   -0.03925    0.00082
 60 Cl   -0.01009    0.01907    0.02682
 61 Cl   -0.06130    0.00277   -0.04212
 62 Cl    0.07284    0.01990    0.09290
 63 Cl   -0.08248    0.04230    0.09687
 64 Cl   -0.03475   -0.05110    0.02965
 65 Cl    0.05651   -0.04098   -0.01656
 66 Cl    0.09914    0.08909    0.03715
 67 Cl   -0.05111   -0.05760   -0.05790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.967317    1.845432   10.066665    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.660138    0.531461   11.924094    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.305942    0.519760   11.904581    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.975165    1.829042   13.756964    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.639763    0.519867   15.590503    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.254703    0.524772   15.623105    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.895946    1.815805   17.483525    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.539495    0.499801   19.446016    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.150984    0.539624   19.357031    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.663860    3.148083   11.895123    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.641591    3.117928   15.619148    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.580424    3.084143   19.403273    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.159322    1.800279   10.035824    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.870741    0.516521   11.883610    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.195887    1.826150   13.750377    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.882331    0.525100   15.618736    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.167291    1.812689   17.501122    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.862410    0.551737   19.412286    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.598869    1.817590   10.063527    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.616035    4.465180   10.018091    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.286112    3.154781   11.915939    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.919639    3.150383   11.889290    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.585329    1.832280   13.773783    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.593407    4.436197   13.780634    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.266874    3.130558   15.637804    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.890212    3.122279   15.611927    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.562093    1.822637   17.483109    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.574511    4.450102   17.447399    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.242040    3.149061   19.248752    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.900250    3.174278   19.348983    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.011435    4.436635   10.031699    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.998010    7.080905   10.107349    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.661882    5.724414   11.891808    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.284702    5.733588   11.945804    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.966730    4.434450   13.793572    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.945763    7.060974   13.754613    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.653462    5.756608   15.640639    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.267914    5.769831   15.608681    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.946951    4.438162   17.446906    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.954882    7.086613   17.479594    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.624688    5.762250   19.208512    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.291271    5.803293   19.341409    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.253595    4.393315    9.931191    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.212655    7.070749   10.001304    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.924757    5.726043   11.907603    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.212573    4.446238   13.779078    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.202013    7.053587   13.777041    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.881517    5.757287   15.616371    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.164923    4.428017   17.462526    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.151006    7.081384   17.467778    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.797229    5.708773   19.333502    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.606046    7.062880   10.156814    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.593272    7.065218   13.758581    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.538919    7.078483   17.484739    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.856951    1.267298   21.193320    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.527895    2.256159   20.968479    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.535871    5.676920   21.340246    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.912204    4.541490   20.772440    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.888888    7.907462   21.396442    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.136569    6.882133   20.809270    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.116216    3.514885   21.330858    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.804583    0.480292    8.460492    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.055675   -0.027477    4.740187    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.311643    3.010361    8.382495    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.131690    2.966676    8.079868    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.018538    5.842604    8.354709    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.581074    5.958405    8.334515    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.296186    1.012691    5.979719    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:16:20 -4597.668516  -2.77
iter:   2 13:17:36 -4597.662860  -4.11  -2.98
iter:   3 13:18:51 -4597.654533c -4.72  -3.04
iter:   4 13:20:08 -4597.669393c -4.15  -3.08
iter:   5 13:21:24 -4597.646354c -4.82  -3.08
iter:   6 13:22:40 -4597.643925c -4.95  -3.45
iter:   7 13:23:56 -4597.643948c -5.82  -3.58
iter:   8 13:25:12 -4597.645553c -5.72  -3.66
iter:   9 13:26:28 -4597.644930c -6.16  -3.77
iter:  10 13:27:45 -4597.644584c -6.17  -3.95
iter:  11 13:29:00 -4597.644206c -6.47  -4.12c
iter:  12 13:30:16 -4597.643973c -6.58  -4.33c
iter:  13 13:31:32 -4597.644373c -7.17  -4.41c
iter:  14 13:32:49 -4597.644113c -7.62c -4.39c

Converged after 14 iterations.

Dipole moment: (-23.371275, -40.953836, -0.253554) |e|*Ang

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

Kinetic:       +550.390991
Potential:     -570.628798
External:        +0.000000
XC:            -4576.328570
Entropy (-ST):   -0.659535
Local:           -0.747968
--------------------------
Free energy:   -4597.973880
Extrapolated:  -4597.644113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.41243    1.90397
  0   345     -0.35012    1.82806
  0   346     -0.26743    1.64605
  0   347     -0.07138    0.79136

  1   344     -0.19040    1.36559
  1   345     -0.10590    0.96084
  1   346     -0.08279    0.84653
  1   347      0.10878    0.19503


Fermi level: -0.11373

No gap

Forces in eV/Ang:
  0 Cu    0.00765   -0.04228    0.03265
  1 Cu   -0.02126    0.00378    0.03531
  2 Cu   -0.01136   -0.00733    0.04125
  3 Cu   -0.00802    0.01589   -0.00183
  4 Cu    0.00276   -0.00080   -0.00557
  5 Cu   -0.00032   -0.01494    0.00100
  6 Cu    0.02268    0.00102    0.02274
  7 Cu    0.05107   -0.00235   -0.01686
  8 Cu    0.05312   -0.03562   -0.01987
  9 Cu   -0.00162   -0.00512    0.01544
 10 Cu    0.00019    0.00688   -0.02779
 11 Cu    0.02037   -0.01563   -0.01490
 12 Cu    0.00982    0.05593   -0.02560
 13 Cu    0.01183    0.00989    0.00296
 14 Cu   -0.01290   -0.00035    0.02510
 15 Cu   -0.03616   -0.01308   -0.01099
 16 Cu   -0.00391    0.01304   -0.00472
 17 Cu    0.02391    0.02054    0.00713
 18 Cu    0.00383   -0.02318   -0.04710
 19 Cu    0.02930    0.02109   -0.02718
 20 Cu   -0.01923    0.00829   -0.02370
 21 Cu   -0.02652   -0.01330    0.00612
 22 Cu   -0.01220    0.00215   -0.01175
 23 Cu   -0.00234   -0.01917   -0.00097
 24 Cu   -0.02426    0.00008   -0.02568
 25 Cu   -0.01239    0.01458    0.00628
 26 Cu    0.01848    0.00208    0.00377
 27 Cu   -0.01227    0.00298    0.00679
 28 Cu   -0.00725    0.03036   -0.00829
 29 Cu    0.03151   -0.02736   -0.03001
 30 Cu   -0.00682    0.05103    0.04298
 31 Cu   -0.06051   -0.04300   -0.03133
 32 Cu   -0.00291    0.00363    0.01157
 33 Cu    0.01529    0.02005   -0.02812
 34 Cu   -0.01492    0.03816   -0.00554
 35 Cu    0.00768   -0.01499   -0.00129
 36 Cu   -0.02552    0.00419    0.00858
 37 Cu   -0.01376   -0.01384   -0.02316
 38 Cu    0.00253    0.01832    0.00923
 39 Cu    0.00336    0.01035   -0.01687
 40 Cu   -0.00096   -0.00404   -0.00594
 41 Cu   -0.01133    0.01024    0.00236
 42 Cu   -0.04733   -0.00769   -0.01128
 43 Cu   -0.00061   -0.01778   -0.02103
 44 Cu   -0.02427   -0.00615   -0.00669
 45 Cu   -0.01322    0.00447   -0.00682
 46 Cu    0.00613    0.00433   -0.01239
 47 Cu   -0.00966    0.01314   -0.00975
 48 Cu    0.02443   -0.00282   -0.00224
 49 Cu    0.00521   -0.00775    0.01190
 50 Cu   -0.00581   -0.01064   -0.01170
 51 Cu    0.00893    0.02296   -0.05520
 52 Cu   -0.00202   -0.00549   -0.00003
 53 Cu    0.00804    0.00739   -0.02286
 54 Cl    0.01850   -0.00057    0.03363
 55 Cl    0.02179   -0.02135    0.01331
 56 Cl   -0.02057    0.02465    0.02050
 57 Cl    0.05376    0.01817   -0.03099
 58 Cl   -0.00190   -0.03956    0.00387
 59 Cl    0.01840   -0.02888   -0.01267
 60 Cl    0.00350    0.02180    0.07021
 61 Cl    0.00358    0.01936   -0.01498
 62 Cl    0.18263    0.10974    0.19528
 63 Cl   -0.05583    0.02543    0.08329
 64 Cl   -0.04118   -0.01971    0.10215
 65 Cl    0.06548   -0.05065   -0.01818
 66 Cl    0.06416    0.06223    0.05995
 67 Cl   -0.15984   -0.14275   -0.16137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.960988    1.840979   10.073674    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.653843    0.531304   11.930446    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.305698    0.520399   11.901834    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.968338    1.831212   13.757088    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.638100    0.520380   15.591027    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.255183    0.526602   15.617458    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.910560    1.818058   17.484898    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.551793    0.504324   19.443525    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.169077    0.535308   19.358091    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.653400    3.146263   11.898118    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.648038    3.122746   15.617794    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.581725    3.077252   19.414094    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.157683    1.801141   10.037341    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.864625    0.513280   11.878513    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.187128    1.826046   13.752907    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.876016    0.523905   15.614816    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.175094    1.813797   17.498329    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.874714    0.547296   19.415785    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.599166    1.810947   10.047718    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.614786    4.471041   10.019478    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.280451    3.151938   11.920882    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.910397    3.149658   11.890375    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.578215    1.833644   13.774156    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.582923    4.435327   13.777550    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.265292    3.136025   15.639665    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.888315    3.122511   15.604300    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.569990    1.827453   17.486184    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.572663    4.453759   17.446762    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.249102    3.150513   19.250634    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.909820    3.176803   19.354252    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.008436    4.441265   10.045205    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.987449    7.083828   10.094873    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.660195    5.728857   11.886435    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.288395    5.742535   11.929945    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.959818    4.446686   13.785850    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.944122    7.061964   13.750183    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.644561    5.761158   15.643761    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.258849    5.766538   15.606483    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.948504    4.439927   17.454489    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.956222    7.089850   17.475717    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.625299    5.762578   19.206330    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.291257    5.811189   19.342718    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.249980    4.391357    9.937790    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.212789    7.067620    9.983757    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.918229    5.729142   11.907338    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.211210    4.446891   13.776744    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.198435    7.054797   13.771841    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.878083    5.756677   15.612649    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.166491    4.419309   17.459334    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.151007    7.082243   17.472435    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.793977    5.697319   19.331458    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.610117    7.075692   10.140913    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.589184    7.059990   13.757380    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.543311    7.079336   17.480141    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.867964    1.266247   21.187906    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.538302    2.251048   20.968770    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.536466    5.676162   21.349000    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.919897    4.542382   20.765021    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.893558    7.892578   21.388675    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.136201    6.872224   20.808470    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.120435    3.519716   21.346720    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.793649    0.482951    8.447591    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.058700   -0.034501    4.784719    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.295647    3.025174    8.403000    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.140324    2.952686    8.116339    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.043189    5.826089    8.346465    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.610769    5.974201    8.342917    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.298845    1.015559    5.974049    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:34:50 -4598.478287  -2.60
iter:   2 13:36:06 -4599.442543  -2.60  -2.32
iter:   3 13:37:22 -4597.735771  -3.38  -2.11
iter:   4 13:38:38 -4597.702025  -3.90  -2.84
iter:   5 13:39:54 -4597.665377c -4.27  -2.93
iter:   6 13:41:10 -4597.665032c -4.41  -3.27
iter:   7 13:42:26 -4597.665103c -4.80  -3.21
iter:   8 13:43:42 -4597.661056c -5.48  -3.47
iter:   9 13:44:58 -4597.662333c -5.92  -3.68
iter:  10 13:46:14 -4597.663035c -5.57  -3.78
iter:  11 13:47:30 -4597.661511c -6.09  -3.77
iter:  12 13:48:46 -4597.661734c -6.91  -4.13c
iter:  13 13:50:01 -4597.661106c -6.03  -4.15c
iter:  14 13:51:18 -4597.661142c -6.81  -4.27c
iter:  15 13:52:34 -4597.661310c -7.41c -4.45c

Converged after 15 iterations.

Dipole moment: (-22.525217, -38.958703, -0.307448) |e|*Ang

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

Kinetic:       +552.495884
Potential:     -572.285761
External:        +0.000000
XC:            -4576.808293
Entropy (-ST):   -0.659259
Local:           -0.733510
--------------------------
Free energy:   -4597.990940
Extrapolated:  -4597.661310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.39103    1.90118
  0   345     -0.33188    1.82832
  0   346     -0.24867    1.64501
  0   347     -0.05186    0.78602

  1   344     -0.17169    1.36427
  1   345     -0.08612    0.95399
  1   346     -0.06126    0.83126
  1   347      0.12556    0.19791


Fermi level: -0.09533

No gap

Forces in eV/Ang:
  0 Cu   -0.00094   -0.02468    0.03795
  1 Cu   -0.01017   -0.00504   -0.02587
  2 Cu   -0.02488   -0.01276    0.03777
  3 Cu    0.00264    0.01406    0.00254
  4 Cu    0.00900    0.00333   -0.01381
  5 Cu   -0.00371   -0.01792    0.02510
  6 Cu   -0.01646   -0.00754    0.01787
  7 Cu    0.04096   -0.02252   -0.03197
  8 Cu    0.02730   -0.03457   -0.02690
  9 Cu    0.01852    0.00503    0.01697
 10 Cu   -0.02180   -0.00569   -0.02992
 11 Cu    0.02917    0.01303   -0.01537
 12 Cu    0.03515   -0.04183    0.13153
 13 Cu    0.01650    0.02506   -0.00054
 14 Cu    0.00192   -0.00240    0.01664
 15 Cu   -0.01422   -0.00352    0.00798
 16 Cu   -0.00817    0.00900   -0.00270
 17 Cu    0.01200    0.04336   -0.00689
 18 Cu   -0.00638   -0.01383    0.00790
 19 Cu    0.02319    0.01318   -0.00809
 20 Cu   -0.01524    0.02319   -0.05080
 21 Cu   -0.02844   -0.01695    0.00734
 22 Cu   -0.00462   -0.00703   -0.02135
 23 Cu    0.02099   -0.00516   -0.00036
 24 Cu   -0.02142   -0.01758   -0.04352
 25 Cu   -0.00518    0.01837    0.03532
 26 Cu    0.02158   -0.01326   -0.01263
 27 Cu    0.00225   -0.01068    0.00458
 28 Cu    0.00426    0.02564    0.00599
 29 Cu    0.02185   -0.06336   -0.02245
 30 Cu   -0.01971    0.02700    0.04364
 31 Cu   -0.01540   -0.01843   -0.00413
 32 Cu   -0.02363   -0.00225    0.01715
 33 Cu   -0.00091    0.00359    0.02245
 34 Cu    0.00181    0.00010    0.00105
 35 Cu   -0.00201   -0.01423    0.02051
 36 Cu   -0.00008   -0.01232    0.00044
 37 Cu    0.00627    0.01227   -0.01157
 38 Cu   -0.01139    0.01806   -0.02127
 39 Cu    0.00270    0.00370   -0.00123
 40 Cu   -0.01349   -0.01813   -0.01148
 41 Cu    0.00769    0.01053    0.00472
 42 Cu   -0.02204    0.03229    0.03660
 43 Cu    0.00279   -0.00670    0.03036
 44 Cu   -0.00239   -0.00514   -0.02346
 45 Cu   -0.03244    0.01416   -0.00497
 46 Cu    0.01129   -0.00455   -0.00096
 47 Cu   -0.01004    0.01419    0.00035
 48 Cu    0.01571    0.03009    0.01555
 49 Cu    0.00120   -0.00894   -0.01791
 50 Cu    0.00518    0.04425    0.01382
 51 Cu   -0.05097    0.02212    0.01189
 52 Cu    0.00060    0.02320    0.00768
 53 Cu   -0.00434    0.00933   -0.00947
 54 Cl   -0.01658    0.00043    0.03720
 55 Cl    0.02589   -0.01887   -0.00682
 56 Cl   -0.02010    0.02189   -0.00461
 57 Cl    0.01941   -0.02065   -0.00866
 58 Cl    0.02809   -0.01426    0.00043
 59 Cl    0.01173   -0.01432   -0.02216
 60 Cl    0.03407    0.00178    0.03580
 61 Cl    0.05440   -0.03168   -0.01892
 62 Cl   -0.08940   -0.11082   -0.05914
 63 Cl   -0.01343    0.01027   -0.00831
 64 Cl   -0.13698    0.10293   -0.11659
 65 Cl    0.03036   -0.05548   -0.06667
 66 Cl    0.06552    0.03555   -0.03301
 67 Cl    0.05637    0.04383    0.06272

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.950759    1.845353   10.072667    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.642957    0.530820   11.931279    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.296708    0.525392   11.898748    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.966750    1.835652   13.762405    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.638511    0.524059   15.598161    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.257997    0.531223   15.624867    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.926087    1.823795   17.495742    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.565073    0.513375   19.455006    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.183610    0.536957   19.370059    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.655832    3.148137   11.907241    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.656134    3.128413   15.619357    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.595588    3.080017   19.426766    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.159532    1.787521   10.078335    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.849503    0.504997   11.876544    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.182819    1.826524   13.755032    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.874230    0.525402   15.619256    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.185743    1.818412   17.505862    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.885764    0.548231   19.428215    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.598596    1.815786   10.040789    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.634362    4.489366   10.004626    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.282862    3.155788   11.920481    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.905105    3.157212   11.898990    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.574811    1.837415   13.775773    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.581676    4.442110   13.781445    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.270712    3.144617   15.645033    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.894126    3.127853   15.606317    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.583466    1.834596   17.495594    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.579436    4.461374   17.459282    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.261378    3.158144   19.262097    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.926700    3.176768   19.366802    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.026355    4.440942   10.061337    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.965502    7.076711   10.073165    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.653803    5.733647   11.878624    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.291769    5.751739   11.918652    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.960392    4.459582   13.784965    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.939956    7.061763   13.751447    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.642087    5.766174   15.654429    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.256645    5.770856   15.612962    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.956619    4.445782   17.467873    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.961354    7.093931   17.486173    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.632405    5.761447   19.217731    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.299503    5.820932   19.363362    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.267473    4.385069    9.943062    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.199951    7.066605    9.957599    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.912650    5.740085   11.901280    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.212878    4.455149   13.778090    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.192330    7.059276   13.773710    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.877159    5.762964   15.618494    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.174325    4.419916   17.466798    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.154824    7.085126   17.485658    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.799928    5.696762   19.344969    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.591268    7.093806   10.122993    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.584206    7.064781   13.759621    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.548979    7.084892   17.490277    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.884951    1.260104   21.205145    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.551623    2.251894   20.979487    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.549737    5.668218   21.372321    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.934140    4.544587   20.776912    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.909070    7.885383   21.397559    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.149082    6.870286   20.823008    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.135296    3.514959   21.367611    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.776938    0.507293    8.424964    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.040030   -0.099816    4.605971    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.294772    3.022213    8.403861    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.308470    2.913798    8.162266    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.085777    5.760030    8.325096    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.655056    6.038468    8.333450    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.248822    0.937006    5.821496    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:54:36 -4598.202644  -1.88
iter:   2 13:55:52 -4597.925548  -2.95  -2.37
iter:   3 13:57:08 -4597.839638  -3.95  -2.59
iter:   4 13:58:24 -4598.023700c -3.37  -2.66
iter:   5 13:59:40 -4597.760619c -3.28  -2.48
iter:   6 14:00:56 -4597.689560c -3.99  -2.69
iter:   7 14:02:12 -4597.678927c -4.65  -3.06
iter:   8 14:03:28 -4597.675909c -4.90  -3.24
iter:   9 14:04:44 -4597.677646c -5.08  -3.38
iter:  10 14:06:00 -4597.673979c -5.40  -3.44
iter:  11 14:07:16 -4597.673123c -5.71  -3.68
iter:  12 14:08:32 -4597.672175c -5.69  -3.82
iter:  13 14:09:48 -4597.673285c -6.24  -3.81
iter:  14 14:11:05 -4597.672940c -6.25  -3.93
iter:  15 14:12:21 -4597.672880c -6.52  -4.06c
iter:  16 14:13:37 -4597.673228c -6.67  -4.16c
iter:  17 14:14:54 -4597.672543c -6.63  -4.09c
iter:  18 14:16:10 -4597.672517c -7.84c -4.61c

Converged after 18 iterations.

Dipole moment: (-19.240322, -32.473279, -0.342391) |e|*Ang

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

Kinetic:       +550.123218
Potential:     -570.425161
External:        +0.000000
XC:            -4576.287443
Entropy (-ST):   -0.660663
Local:           -0.752799
--------------------------
Free energy:   -4598.002848
Extrapolated:  -4597.672517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38211    1.90037
  0   345     -0.32827    1.83516
  0   346     -0.23883    1.63976
  0   347     -0.03915    0.76392

  1   344     -0.15911    1.34446
  1   345     -0.07732    0.95025
  1   346     -0.05377    0.83403
  1   347      0.13036    0.20378


Fermi level: -0.08728

No gap

Forces in eV/Ang:
  0 Cu    0.00833    0.00283    0.02343
  1 Cu    0.01299   -0.02165   -0.02365
  2 Cu   -0.02516   -0.00600    0.02525
  3 Cu    0.00719    0.01265   -0.00079
  4 Cu    0.01234    0.00944   -0.01549
  5 Cu   -0.00819   -0.01261    0.02692
  6 Cu   -0.04120   -0.00857    0.00360
  7 Cu    0.03748   -0.02735   -0.03669
  8 Cu    0.01510   -0.02833   -0.02594
  9 Cu    0.01510    0.01065    0.01738
 10 Cu   -0.03152   -0.00837   -0.01813
 11 Cu    0.01979    0.02194   -0.00956
 12 Cu    0.05350    0.03637   -0.00567
 13 Cu    0.01015    0.01790    0.01458
 14 Cu    0.00760   -0.00008    0.01413
 15 Cu    0.00161    0.00808    0.01724
 16 Cu   -0.00234    0.00187   -0.00885
 17 Cu    0.01675    0.04488   -0.01114
 18 Cu    0.00691   -0.01914    0.00466
 19 Cu    0.00556   -0.01008   -0.00595
 20 Cu   -0.00215    0.02255   -0.03996
 21 Cu   -0.01539   -0.01132    0.00383
 22 Cu    0.00144   -0.00798   -0.02157
 23 Cu    0.02542    0.00139   -0.00873
 24 Cu   -0.02032   -0.02851   -0.03782
 25 Cu   -0.00735    0.01562    0.04562
 26 Cu    0.00769   -0.01799   -0.01720
 27 Cu    0.00447   -0.01965   -0.00882
 28 Cu    0.01834    0.00897    0.01254
 29 Cu    0.01554   -0.05983   -0.01089
 30 Cu   -0.02869    0.00009    0.02101
 31 Cu   -0.00139   -0.01352   -0.00578
 32 Cu   -0.01746   -0.00214    0.02598
 33 Cu   -0.00235   -0.00255    0.04924
 34 Cu    0.01032   -0.02957   -0.00429
 35 Cu   -0.00307   -0.00029    0.02956
 36 Cu    0.01424   -0.01791   -0.01094
 37 Cu    0.01948    0.02003   -0.00269
 38 Cu   -0.01544    0.01154   -0.04745
 39 Cu    0.00190    0.00806    0.00338
 40 Cu   -0.02216   -0.01139   -0.01396
 41 Cu    0.01615    0.01686   -0.00519
 42 Cu   -0.03299   -0.01254   -0.01814
 43 Cu    0.01059    0.00904    0.09932
 44 Cu   -0.00102   -0.00835   -0.02088
 45 Cu   -0.04186    0.01232   -0.00075
 46 Cu    0.01414   -0.01321    0.00564
 47 Cu   -0.00789    0.00713    0.00756
 48 Cu    0.00332    0.03819    0.01915
 49 Cu    0.00149   -0.00785   -0.02908
 50 Cu    0.01172    0.06288    0.03350
 51 Cu   -0.07014   -0.00556    0.04350
 52 Cu    0.00477    0.02830    0.01297
 53 Cu   -0.01304    0.00623   -0.00540
 54 Cl   -0.02583    0.00642    0.03548
 55 Cl    0.02437   -0.01727   -0.01951
 56 Cl    0.00088    0.03266   -0.03076
 57 Cl   -0.01046   -0.04276    0.00445
 58 Cl    0.03329   -0.00338   -0.00060
 59 Cl   -0.01492   -0.02330   -0.03510
 60 Cl    0.04260    0.00065    0.00839
 61 Cl    0.02063   -0.01419    0.01622
 62 Cl   -0.17000   -0.16888   -0.14386
 63 Cl   -0.14436    0.01245   -0.00089
 64 Cl    0.03230    0.09909    0.03866
 65 Cl   -0.00443   -0.02505   -0.06530
 66 Cl    0.07846    0.00834   -0.07535
 67 Cl    0.14882    0.13340    0.18073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.952419    1.844060   10.079590    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.643209    0.528233   11.930462    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.294050    0.523497   11.904836    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.965533    1.835836   13.760953    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.638466    0.522874   15.594712    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.256765    0.528489   15.624789    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.921912    1.821364   17.495476    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.567840    0.509881   19.448784    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.184427    0.534707   19.367864    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.654729    3.148408   11.909658    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.651500    3.125867   15.616267    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.595507    3.081681   19.421913    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.167460    1.795790   10.075844    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.853220    0.508115   11.877433    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.181280    1.825058   13.756745    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.871862    0.524125   15.618001    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.183379    1.818223   17.501664    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.887114    0.553211   19.426864    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.600698    1.810689   10.039352    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.632016    4.487471   10.003417    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.281125    3.157774   11.915604    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.901658    3.153743   11.897264    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.573278    1.835839   13.772569    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.582974    4.440487   13.780586    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.266296    3.140059   15.639705    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.891289    3.128741   15.609406    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.581583    1.832938   17.491625    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.578095    4.459297   17.457319    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.259338    3.158454   19.260627    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.926361    3.171016   19.360348    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.018338    4.443352   10.063671    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.964315    7.076719   10.071618    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.653125    5.731570   11.882162    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.291334    5.751317   11.920380    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.959791    4.456819   13.784715    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.939589    7.058655   13.753522    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.641819    5.763123   15.652596    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.257211    5.769989   15.611347    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.954005    4.445415   17.462039    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.961456    7.094129   17.483436    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.631509    5.760678   19.213457    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.299763    5.821148   19.359359    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.258810    4.386153    9.940496    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.202483    7.064818    9.971339    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.912297    5.736371   11.897936    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.207944    4.454444   13.777807    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.193803    7.056049   13.771784    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.875380    5.763426   15.617207    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.174040    4.423485   17.465837    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.155593    7.084142   17.480925    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.798973    5.701034   19.344014    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.587119    7.094755   10.125447    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.584298    7.064408   13.759116    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.548562    7.084418   17.486679    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.880232    1.261567   21.205450    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.552202    2.248593   20.975526    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.546673    5.675467   21.366724    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.933021    4.541308   20.774475    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.913550    7.880148   21.395941    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.150694    6.867633   20.819396    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.134336    3.514741   21.363990    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.782739    0.503850    8.425406    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.039131   -0.093651    4.653417    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.279067    3.026537    8.407412    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.275886    2.932471    8.150037    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.088928    5.765741    8.319716    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.662857    6.032861    8.330334    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.261467    0.955671    5.870126    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:18:12 -4597.800421  -2.95
iter:   2 14:19:28 -4597.712532  -3.78  -2.77
iter:   3 14:20:44 -4597.707968c -4.47  -3.05
iter:   4 14:22:00 -4597.696081c -5.44  -3.00
iter:   5 14:23:16 -4597.701339c -4.28  -3.22
iter:   6 14:24:32 -4597.687689c -4.92  -3.22
iter:   7 14:25:49 -4597.686363c -5.66  -3.72
iter:   8 14:27:05 -4597.685978c -6.27  -3.76
iter:   9 14:28:22 -4597.687302c -5.49  -3.68
iter:  10 14:29:39 -4597.686482c -6.54  -3.99
iter:  11 14:30:55 -4597.686250c -6.26  -4.12c
iter:  12 14:32:12 -4597.686729c -6.53  -4.22c
iter:  13 14:33:28 -4597.686548c -6.85  -4.36c
iter:  14 14:34:45 -4597.686714c -7.42c -4.62c

Converged after 14 iterations.

Dipole moment: (-19.098817, -32.578277, -0.318246) |e|*Ang

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

Kinetic:       +549.283524
Potential:     -569.733265
External:        +0.000000
XC:            -4576.132918
Entropy (-ST):   -0.660155
Local:           -0.773977
--------------------------
Free energy:   -4598.016791
Extrapolated:  -4597.686714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.39268    1.90069
  0   345     -0.33861    1.83532
  0   346     -0.24970    1.64162
  0   347     -0.05039    0.76864

  1   344     -0.17104    1.35194
  1   345     -0.08719    0.94845
  1   346     -0.06458    0.83679
  1   347      0.12009    0.20384


Fermi level: -0.09751

No gap

Forces in eV/Ang:
  0 Cu    0.01209    0.00121    0.00783
  1 Cu   -0.00116   -0.00915   -0.01028
  2 Cu   -0.00608   -0.00389    0.00141
  3 Cu    0.00594    0.00510   -0.00638
  4 Cu    0.00878    0.00959   -0.00728
  5 Cu   -0.00725   -0.00395    0.01241
  6 Cu   -0.02703    0.00084   -0.00493
  7 Cu    0.02908   -0.00567   -0.01648
  8 Cu    0.00737   -0.01029   -0.01460
  9 Cu    0.00251    0.00948    0.01209
 10 Cu   -0.02248   -0.00129   -0.00915
 11 Cu    0.00812    0.00453   -0.00255
 12 Cu    0.01481    0.01051   -0.03146
 13 Cu    0.00683    0.00635    0.00588
 14 Cu    0.00708    0.00267    0.00265
 15 Cu    0.00853    0.00875    0.01125
 16 Cu    0.00538    0.00112   -0.00524
 17 Cu    0.01991    0.01178   -0.00582
 18 Cu    0.00000   -0.00017   -0.00221
 19 Cu   -0.00670   -0.00464   -0.02211
 20 Cu    0.00620    0.01166   -0.01615
 21 Cu   -0.00375   -0.00455   -0.00106
 22 Cu    0.00320   -0.00403   -0.00845
 23 Cu    0.01057    0.00155   -0.01407
 24 Cu   -0.01065   -0.01490   -0.01680
 25 Cu   -0.00836    0.00803    0.02483
 26 Cu   -0.00381   -0.01594   -0.00653
 27 Cu    0.00084   -0.01295   -0.00651
 28 Cu    0.02101    0.00163    0.00479
 29 Cu    0.01835   -0.01465    0.00046
 30 Cu   -0.02578    0.00450    0.00031
 31 Cu   -0.00602    0.00092   -0.00756
 32 Cu   -0.01303    0.00617    0.01481
 33 Cu   -0.00537   -0.00412    0.04288
 34 Cu    0.00716   -0.02259   -0.00690
 35 Cu    0.00034    0.00982    0.01574
 36 Cu    0.01139   -0.00975   -0.01647
 37 Cu    0.01656    0.01210   -0.00331
 38 Cu   -0.00238    0.00248   -0.03300
 39 Cu   -0.00213    0.00525    0.00229
 40 Cu   -0.00995   -0.00035   -0.00528
 41 Cu   -0.00273    0.00229   -0.00568
 42 Cu   -0.00930    0.01251   -0.00637
 43 Cu   -0.00991    0.00404    0.05937
 44 Cu   -0.01117   -0.00119   -0.00632
 45 Cu   -0.02662    0.00478   -0.00309
 46 Cu    0.00578   -0.00363    0.00535
 47 Cu   -0.00102    0.00147    0.00749
 48 Cu   -0.00720    0.02046    0.01268
 49 Cu   -0.00099   -0.00495   -0.01458
 50 Cu    0.00924    0.02184    0.01371
 51 Cu   -0.02455   -0.03797    0.00075
 52 Cu    0.00504    0.01990    0.00852
 53 Cu   -0.00902    0.00073   -0.00102
 54 Cl    0.00393    0.00585    0.00879
 55 Cl    0.01189   -0.01770   -0.01679
 56 Cl    0.00266    0.01319   -0.01931
 57 Cl    0.00214   -0.02629   -0.00176
 58 Cl    0.00267    0.00153   -0.01922
 59 Cl    0.00456   -0.00413   -0.02183
 60 Cl    0.02917   -0.00236   -0.00506
 61 Cl    0.00458   -0.00203    0.03574
 62 Cl   -0.03813   -0.06301   -0.00467
 63 Cl   -0.05775    0.00279    0.01813
 64 Cl   -0.01044    0.03551    0.05270
 65 Cl    0.00626   -0.01949   -0.02284
 66 Cl    0.03693    0.03968    0.00859
 67 Cl   -0.01888   -0.01577    0.01154

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.951756    1.845975   10.087357    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.641111    0.524032   11.930708    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.289240    0.524795   11.908488    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.965115    1.838223   13.761845    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.640335    0.525815   15.593924    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.257312    0.529203   15.628349    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.921475    1.822309   17.499101    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.578728    0.510398   19.442967    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192996    0.533010   19.368992    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.655289    3.149705   11.918104    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.648969    3.126757   15.615151    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.596421    3.084827   19.423082    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.173483    1.798296   10.082340    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.851786    0.508343   11.880100    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.179971    1.825183   13.759493    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.871843    0.526487   15.620295    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.186161    1.821137   17.501639    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.895469    0.561092   19.432115    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.602207    1.807550   10.030120    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.637753    4.491541    9.994759    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.284085    3.160990   11.910801    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.897870    3.153060   11.898009    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.571816    1.836006   13.770472    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.585417    4.442622   13.780303    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.264411    3.138475   15.637118    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.890877    3.132289   15.615720    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.585099    1.834344   17.493445    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.579282    4.458604   17.459974    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.264487    3.160366   19.266150    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.931768    3.168724   19.366414    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.018141    4.443583   10.074356    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.954745    7.074068   10.063432    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.651664    5.732353   11.885098    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.293342    5.753491   11.923773    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.961590    4.455749   13.783492    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.938998    7.058025   13.758632    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.643446    5.762216   15.653527    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.259070    5.772842   15.613661    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.953952    4.447252   17.459142    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.963804    7.097973   17.485143    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.630937    5.762902   19.211286    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.302868    5.825869   19.360810    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.259244    4.386394    9.940600    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.198646    7.064689    9.983401    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.910169    5.737077   11.894148    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.202717    4.457274   13.778798    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.194709    7.054309   13.772556    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.874362    5.765768   15.620034    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.174407    4.429010   17.470474    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.158262    7.086086   17.478727    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.801329    5.708962   19.347145    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.576318    7.096156   10.123451    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.584655    7.068297   13.761762    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.550379    7.087097   17.486049    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.883791    1.262400   21.208405    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.560300    2.241766   20.978969    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.550817    5.675358   21.366211    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.936633    4.537190   20.772435    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.924687    7.869151   21.393096    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.156266    6.862957   20.819145    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.143827    3.511135   21.373439    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.773564    0.510958    8.427060    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.026585   -0.122274    4.599462    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.257879    3.028681    8.410958    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.319814    2.932727    8.172419    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.102152    5.742932    8.310059    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.689243    6.060937    8.326466    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.240722    0.931888    5.835938    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:36:46 -4597.773520  -2.82
iter:   2 14:38:03 -4597.901067  -3.56  -2.75
iter:   3 14:39:20 -4597.716019c -4.30  -2.60
iter:   4 14:40:36 -4597.697126c -3.93  -3.09
iter:   5 14:41:53 -4597.699203c -4.88  -3.12
iter:   6 14:43:10 -4597.694904c -5.19  -3.19
iter:   7 14:44:26 -4597.691969c -5.52  -3.54
iter:   8 14:45:43 -4597.693557c -5.33  -3.67
iter:   9 14:47:00 -4597.692893c -6.25  -3.81
iter:  10 14:48:16 -4597.691990c -5.67  -3.98
iter:  11 14:49:33 -4597.691904c -6.50  -4.22c
iter:  12 14:50:49 -4597.692249c -6.81  -4.25c
iter:  13 14:52:06 -4597.692001c -7.67c -4.47c

Converged after 13 iterations.

Dipole moment: (-17.595042, -29.466609, -0.335356) |e|*Ang

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

Kinetic:       +548.999339
Potential:     -569.560598
External:        +0.000000
XC:            -4576.041119
Entropy (-ST):   -0.660326
Local:           -0.759460
--------------------------
Free energy:   -4598.022164
Extrapolated:  -4597.692001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38862    1.90072
  0   345     -0.33604    1.83763
  0   346     -0.24632    1.64377
  0   347     -0.04679    0.77107

  1   344     -0.16659    1.35040
  1   345     -0.08367    0.95134
  1   346     -0.05979    0.83346
  1   347      0.12402    0.20417


Fermi level: -0.09341

No gap

Forces in eV/Ang:
  0 Cu    0.01513   -0.00786    0.00168
  1 Cu   -0.01303    0.00692    0.00277
  2 Cu    0.01187   -0.00053   -0.01556
  3 Cu    0.00908   -0.00443   -0.00811
  4 Cu    0.00073    0.00545    0.00585
  5 Cu   -0.00020    0.00542   -0.00118
  6 Cu   -0.00339    0.01501   -0.00886
  7 Cu    0.01514    0.01019    0.01347
  8 Cu   -0.00693    0.01513   -0.00948
  9 Cu   -0.01530    0.00229   -0.00563
 10 Cu   -0.01400    0.00593   -0.00040
 11 Cu    0.01136   -0.00762   -0.00515
 12 Cu    0.00850   -0.01831   -0.00358
 13 Cu    0.00866    0.00562   -0.00450
 14 Cu   -0.00133    0.00459   -0.00430
 15 Cu    0.00892    0.00631    0.00249
 16 Cu    0.00015    0.00402    0.00023
 17 Cu    0.01644   -0.02072   -0.01122
 18 Cu   -0.00353    0.00841    0.01646
 19 Cu   -0.03066   -0.00246   -0.01722
 20 Cu    0.01541   -0.00299    0.01387
 21 Cu    0.01191   -0.00123   -0.00382
 22 Cu    0.01089    0.00063    0.01331
 23 Cu   -0.00389   -0.00606    0.00207
 24 Cu    0.00171   -0.00170    0.00616
 25 Cu   -0.01616   -0.00144   -0.00099
 26 Cu   -0.01887   -0.01106   -0.00042
 27 Cu   -0.00824   -0.00515    0.00250
 28 Cu    0.01375   -0.00659   -0.01383
 29 Cu    0.01453    0.02966   -0.00329
 30 Cu   -0.02432    0.02111   -0.02270
 31 Cu   -0.01016   -0.00263   -0.00230
 32 Cu   -0.00473    0.01045    0.00969
 33 Cu   -0.01467   -0.00449    0.02184
 34 Cu    0.00302   -0.00834    0.00812
 35 Cu    0.00263    0.01361    0.00513
 36 Cu    0.00677   -0.00195   -0.01754
 37 Cu    0.01236   -0.00580   -0.00730
 38 Cu    0.01317   -0.00809   -0.00815
 39 Cu   -0.00786   -0.00280   -0.00262
 40 Cu    0.02032    0.00028    0.00092
 41 Cu   -0.02309   -0.01859   -0.00997
 42 Cu    0.01415    0.03715    0.01367
 43 Cu   -0.01435    0.00365    0.04390
 44 Cu   -0.01847   -0.00288    0.01113
 45 Cu   -0.00765   -0.00621    0.00317
 46 Cu   -0.00350    0.01095    0.01274
 47 Cu    0.00500   -0.00488    0.00494
 48 Cu   -0.01308   -0.00114   -0.00048
 49 Cu    0.00171   -0.00141    0.00085
 50 Cu   -0.00935   -0.02891   -0.01977
 51 Cu    0.00045   -0.05424   -0.01144
 52 Cu    0.00808    0.00632    0.00675
 53 Cu   -0.00598   -0.00998    0.00551
 54 Cl    0.01665   -0.00210   -0.01839
 55 Cl    0.00559   -0.01042   -0.01114
 56 Cl   -0.00246   -0.00364   -0.00729
 57 Cl    0.01678    0.00074   -0.01108
 58 Cl    0.00131    0.01094   -0.03578
 59 Cl    0.03752    0.02572    0.00784
 60 Cl    0.00055   -0.00788   -0.01089
 61 Cl   -0.00709   -0.00287    0.01736
 62 Cl    0.12932    0.07838    0.14796
 63 Cl   -0.02789   -0.01172    0.00374
 64 Cl    0.01028    0.01991    0.00030
 65 Cl    0.00276    0.01085    0.01119
 66 Cl   -0.00837    0.04469    0.02351
 67 Cl   -0.08809   -0.07701   -0.06591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.953264    1.843953   10.090454    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.639693    0.522974   11.929562    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.289350    0.522766   11.908205    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.965968    1.837984   13.759082    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.640722    0.526070   15.592021    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.256318    0.528197   15.628094    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.917904    1.822601   17.496476    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.583426    0.508884   19.438297    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.194157    0.532046   19.365291    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.652475    3.150347   11.918274    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.643948    3.125827   15.612114    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.596314    3.083765   19.419342    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.175882    1.798377   10.078214    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.854649    0.510670   11.879045    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.179615    1.824861   13.759540    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.871732    0.526637   15.619708    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.185057    1.821157   17.498532    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.898965    0.561266   19.428744    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.600468    1.806630   10.029889    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.631549    4.489593    9.993442    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.283243    3.162154   11.908637    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.896292    3.150586   11.896502    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.572206    1.834807   13.768988    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.585180    4.440721   13.778139    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.261495    3.135254   15.633476    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.886872    3.132716   15.617049    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.582220    1.831645   17.490849    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.576968    4.456274   17.457931    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.266281    3.159461   19.264107    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.933192    3.169144   19.364720    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.009175    4.447173   10.073331    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.954489    7.074100   10.063744    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.648953    5.732869   11.888479    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.291455    5.752725   11.929114    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.960690    4.452728   13.782993    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.938851    7.058644   13.760196    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.643078    5.760027   15.649165    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.260658    5.771963   15.610733    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.953064    4.446198   17.452623    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.962309    7.097589   17.482125    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.630036    5.762316   19.207289    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.299458    5.824346   19.356344    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.254348    4.392555    9.943258    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.199058    7.064942    9.993925    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.906928    5.736017   11.893095    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.197578    4.456502   13.777557    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.195010    7.054221   13.772288    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.873391    5.765250   15.619493    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.171639    4.430143   17.469578    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.157902    7.084964   17.475323    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.800120    5.709094   19.344475    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.575107    7.088882   10.122106    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.585604    7.069499   13.762200    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.548723    7.085803   17.483706    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.882944    1.266522   21.203730    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.562763    2.235365   20.974670    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.549067    5.675149   21.360403    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.936104    4.534845   20.767691    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.927216    7.866689   21.385236    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.158624    6.862587   20.816166    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.145616    3.509614   21.370811    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.778814    0.506504    8.429962    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.029353   -0.115240    4.663016    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.248239    3.032896    8.413814    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.290564    2.947856    8.168221    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.103940    5.750048    8.306962    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.692283    6.058194    8.329646    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.251330    0.946057    5.874315    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:54:08 -4597.770710  -3.07
iter:   2 14:55:25 -4597.794091  -3.78  -2.84
iter:   3 14:56:41 -4597.708012c -4.56  -2.69
iter:   4 14:57:57 -4597.698705c -4.42  -3.23
iter:   5 14:59:14 -4597.706407c -4.89  -3.53
iter:   6 15:00:30 -4597.697203c -5.37  -3.34
iter:   7 15:01:47 -4597.695801c -5.46  -3.84
iter:   8 15:03:03 -4597.696285c -6.04  -3.70
iter:   9 15:04:19 -4597.697216c -5.84  -3.63
iter:  10 15:05:35 -4597.696767c -6.92  -4.22c
iter:  11 15:06:52 -4597.696705c -6.78  -4.38c
iter:  12 15:08:08 -4597.696775c -7.12  -4.48c
iter:  13 15:09:24 -4597.696940c -7.14  -4.58c
iter:  14 15:10:40 -4597.696433c -7.15  -4.63c
iter:  15 15:11:56 -4597.696754c -7.73c -4.38c

Converged after 15 iterations.

Dipole moment: (-17.632656, -29.815381, -0.329482) |e|*Ang

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

Kinetic:       +549.912114
Potential:     -570.245737
External:        +0.000000
XC:            -4576.277020
Entropy (-ST):   -0.659552
Local:           -0.756335
--------------------------
Free energy:   -4598.026531
Extrapolated:  -4597.696754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38882    1.90051
  0   345     -0.33592    1.83681
  0   346     -0.24730    1.64538
  0   347     -0.04824    0.77590

  1   344     -0.16890    1.35866
  1   345     -0.08340    0.94788
  1   346     -0.05993    0.83210
  1   347      0.12423    0.20300


Fermi level: -0.09383

No gap

Forces in eV/Ang:
  0 Cu    0.01012   -0.00912    0.00533
  1 Cu   -0.00269    0.00766    0.00623
  2 Cu    0.00761    0.00341   -0.01281
  3 Cu    0.00062   -0.00765   -0.00873
  4 Cu   -0.00007    0.00392    0.00777
  5 Cu    0.00009    0.00576   -0.00741
  6 Cu    0.00863    0.01199   -0.00824
  7 Cu    0.00534    0.01101    0.00518
  8 Cu   -0.00393    0.01379   -0.00669
  9 Cu   -0.00944   -0.00087   -0.00836
 10 Cu   -0.00480    0.00809    0.00252
 11 Cu    0.01178   -0.00798   -0.00707
 12 Cu   -0.01270   -0.00633   -0.00853
 13 Cu    0.00085    0.00105    0.00050
 14 Cu   -0.00238    0.00777   -0.00623
 15 Cu    0.00718    0.00488   -0.00048
 16 Cu   -0.00238    0.00670    0.00444
 17 Cu    0.01010   -0.01829   -0.01959
 18 Cu    0.00820    0.01371    0.01092
 19 Cu   -0.02659   -0.01126   -0.01259
 20 Cu    0.00804   -0.00741    0.01730
 21 Cu    0.01287    0.00517   -0.01373
 22 Cu    0.00631    0.00247    0.01445
 23 Cu   -0.00837   -0.00262    0.00861
 24 Cu    0.00400    0.00580    0.01079
 25 Cu   -0.01008   -0.00538   -0.01134
 26 Cu   -0.00905   -0.00281    0.00559
 27 Cu   -0.00472   -0.00057    0.00173
 28 Cu    0.00711   -0.00745   -0.01489
 29 Cu    0.00637    0.02789   -0.00368
 30 Cu   -0.01169    0.01220   -0.00808
 31 Cu   -0.01522   -0.00161    0.00212
 32 Cu    0.00209    0.01009    0.00806
 33 Cu   -0.02004   -0.00233   -0.00106
 34 Cu   -0.00476    0.00098    0.00734
 35 Cu    0.00291    0.00959    0.00010
 36 Cu    0.00330    0.00327   -0.01047
 37 Cu    0.00520   -0.00667   -0.00733
 38 Cu    0.00813   -0.00835    0.00744
 39 Cu   -0.00077   -0.00321   -0.00931
 40 Cu    0.01946   -0.00300    0.00189
 41 Cu   -0.01286   -0.01378   -0.01170
 42 Cu    0.01185    0.02769    0.02276
 43 Cu   -0.01547    0.00760    0.01920
 44 Cu   -0.01842   -0.00833    0.02135
 45 Cu    0.00332   -0.00656    0.00350
 46 Cu   -0.00778    0.01097    0.00865
 47 Cu    0.00634   -0.00520   -0.00020
 48 Cu   -0.00388   -0.00771   -0.00881
 49 Cu    0.00108   -0.00188    0.00279
 50 Cu   -0.00898   -0.02397   -0.01558
 51 Cu   -0.00271   -0.02976    0.00686
 52 Cu    0.00520   -0.00093    0.00299
 53 Cu    0.00022   -0.00700    0.00445
 54 Cl    0.02405   -0.00801   -0.00927
 55 Cl    0.01347    0.00612   -0.01998
 56 Cl    0.00927   -0.00274   -0.00503
 57 Cl    0.01970   -0.00362   -0.00787
 58 Cl   -0.00099    0.00635   -0.01797
 59 Cl    0.00678    0.00426    0.00379
 60 Cl   -0.01057   -0.00640   -0.00707
 61 Cl   -0.01378    0.00330    0.00335
 62 Cl    0.00886   -0.02140    0.04165
 63 Cl    0.02896   -0.02270   -0.01206
 64 Cl   -0.04095   -0.00877    0.00238
 65 Cl    0.01137    0.01704    0.00114
 66 Cl    0.00218    0.05179    0.01154
 67 Cl   -0.04866   -0.03991   -0.02651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.953940    1.842438   10.091985    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.637666    0.523258   11.929485    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.288927    0.523027   11.906376    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.966258    1.838029   13.757511    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.640905    0.527296   15.592627    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.255880    0.528618   15.628447    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.918363    1.824537   17.495757    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.587507    0.509871   19.438748    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.195789    0.532270   19.363882    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.650790    3.150813   11.917856    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.642248    3.127459   15.611122    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.600567    3.082899   19.418643    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.176765    1.796649   10.079267    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.854181    0.510937   11.878545    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.178784    1.826068   13.759607    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.871690    0.527617   15.620399    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.185333    1.822026   17.498337    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.902605    0.559714   19.426357    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.600661    1.807293   10.030159    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.628469    4.489188    9.990099    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.283980    3.162584   11.909350    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.896500    3.150730   11.895442    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.572652    1.834940   13.769894    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.583856    4.440087   13.778252    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.260736    3.135174   15.633352    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.884483    3.133054   15.617080    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.581280    1.830711   17.491361    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.576492    4.455780   17.458420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.269372    3.158985   19.263322    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.937090    3.171263   19.365000    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.005943    4.450240   10.073150    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.949689    7.072587   10.061843    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.647183    5.734882   11.889889    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.289018    5.753366   11.930078    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.959703    4.453196   13.782849    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.938710    7.060579   13.761179    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.642910    5.760427   15.647236    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.261595    5.771478   15.609017    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.954727    4.446320   17.451970    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.961998    7.097568   17.481087    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.632817    5.761068   19.208229    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.298119    5.823478   19.356021    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.255061    4.397125    9.947467    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.196049    7.066043    9.997075    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.902639    5.735922   11.894622    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.195453    4.456667   13.777320    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.193888    7.056041   13.773153    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.873539    5.765098   15.619873    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.171786    4.429964   17.469277    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.158008    7.083978   17.476209    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.799779    5.706842   19.344530    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.570523    7.085243   10.120731    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.585999    7.070608   13.763182    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.548067    7.085020   17.484178    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.887357    1.265762   21.204315    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.566650    2.234666   20.971875    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.551269    5.674874   21.360313    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.939767    4.533063   20.767849    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.930538    7.866195   21.381616    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.161080    6.862588   20.816467    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.148349    3.507409   21.370856    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.777519    0.506875    8.428831    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.027349   -0.123328    4.670825    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.244868    3.032885    8.413858    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.299723    2.950134    8.174662    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.110865    5.748064    8.300877    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.699844    6.068818    8.329267    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.248116    0.940650    5.873469    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:13:59 -4597.701328  -3.86
iter:   2 15:15:15 -4597.705571  -5.05  -3.47
iter:   3 15:16:32 -4597.699997c -5.66  -3.42
iter:   4 15:17:49 -4597.700639c -5.12  -3.60
iter:   5 15:19:06 -4597.701171c -6.08  -3.88
iter:   6 15:20:23 -4597.699530c -6.13  -3.84
iter:   7 15:21:40 -4597.699826c -6.50  -4.11c
iter:   8 15:22:57 -4597.699948c -6.74  -4.27c
iter:   9 15:24:14 -4597.699794c -6.64  -4.43c
iter:  10 15:25:31 -4597.699701c -7.32  -4.68c
iter:  11 15:26:49 -4597.699786c -7.44c -4.76c

Converged after 11 iterations.

Dipole moment: (-17.243148, -29.268251, -0.331370) |e|*Ang

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

Kinetic:       +550.198415
Potential:     -570.475405
External:        +0.000000
XC:            -4576.336977
Entropy (-ST):   -0.659486
Local:           -0.756077
--------------------------
Free energy:   -4598.029529
Extrapolated:  -4597.699786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38712    1.90026
  0   345     -0.33435    1.83660
  0   346     -0.24577    1.64511
  0   347     -0.04704    0.77704

  1   344     -0.16742    1.35847
  1   345     -0.08183    0.94723
  1   346     -0.05795    0.82944
  1   347      0.12541    0.20348


Fermi level: -0.09240

No gap

Forces in eV/Ang:
  0 Cu    0.00790   -0.00144   -0.00015
  1 Cu    0.00536    0.00135    0.00598
  2 Cu    0.00353    0.00208   -0.00219
  3 Cu   -0.00307   -0.00558   -0.00354
  4 Cu   -0.00001    0.00269    0.00447
  5 Cu    0.00157    0.00414   -0.00632
  6 Cu    0.00762    0.00297   -0.00811
  7 Cu   -0.00011    0.00406   -0.00404
  8 Cu   -0.00070    0.00750   -0.00209
  9 Cu    0.00215    0.00008   -0.00435
 10 Cu    0.00149    0.00327    0.00329
 11 Cu    0.00275   -0.00356   -0.00534
 12 Cu   -0.01035    0.00316   -0.01491
 13 Cu   -0.00079    0.00266    0.00901
 14 Cu   -0.00050    0.00462   -0.00642
 15 Cu    0.00588    0.00194   -0.00211
 16 Cu   -0.00146    0.00524    0.00489
 17 Cu   -0.00004   -0.01223   -0.01806
 18 Cu    0.00719    0.01549    0.00763
 19 Cu   -0.01755   -0.00990   -0.00520
 20 Cu    0.00092   -0.00614    0.01001
 21 Cu    0.00654    0.00618   -0.00860
 22 Cu    0.00248    0.00120    0.00637
 23 Cu   -0.00661    0.00025    0.00716
 24 Cu    0.00256    0.00550    0.00831
 25 Cu   -0.00272   -0.00574   -0.00866
 26 Cu    0.00137    0.00126    0.00242
 27 Cu    0.00017    0.00053   -0.00416
 28 Cu    0.00216   -0.00470   -0.01258
 29 Cu    0.00173    0.01146   -0.00841
 30 Cu   -0.00128   -0.00748   -0.00362
 31 Cu   -0.00980    0.00726    0.00060
 32 Cu    0.00017    0.00667    0.01160
 33 Cu   -0.01629   -0.00313   -0.00305
 34 Cu   -0.00661   -0.00019    0.00398
 35 Cu    0.00079    0.00567   -0.00213
 36 Cu    0.00457    0.00361   -0.00339
 37 Cu    0.00009   -0.00251   -0.00031
 38 Cu    0.00019   -0.00439    0.00511
 39 Cu    0.00377   -0.00476   -0.00880
 40 Cu    0.00576   -0.00065   -0.00046
 41 Cu   -0.00055   -0.00455   -0.01113
 42 Cu   -0.00031    0.01374    0.00944
 43 Cu   -0.01276    0.00805    0.01486
 44 Cu   -0.01378   -0.00783    0.01601
 45 Cu    0.00716   -0.00270    0.00274
 46 Cu   -0.00497    0.00607    0.00331
 47 Cu    0.00540   -0.00416   -0.00161
 48 Cu    0.00179   -0.00361   -0.00865
 49 Cu    0.00253   -0.00302   -0.00057
 50 Cu   -0.00004   -0.00283   -0.00901
 51 Cu   -0.00501   -0.01789    0.01523
 52 Cu    0.00016   -0.00266   -0.00408
 53 Cu    0.00268   -0.00251    0.00203
 54 Cl    0.02526   -0.00842   -0.00364
 55 Cl    0.01512    0.00035   -0.02063
 56 Cl    0.00369   -0.00386   -0.00622
 57 Cl    0.01875   -0.01031    0.00276
 58 Cl   -0.00193    0.00312   -0.00691
 59 Cl    0.00161   -0.00382   -0.01540
 60 Cl    0.00182   -0.00361   -0.00507
 61 Cl   -0.02100    0.01223    0.01554
 62 Cl   -0.03267   -0.06273    0.00590
 63 Cl    0.02760   -0.02947   -0.00259
 64 Cl   -0.02342    0.00545    0.02102
 65 Cl   -0.00777    0.01994    0.00820
 66 Cl   -0.00388    0.02955    0.01294
 67 Cl    0.01824    0.01564    0.05313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.954603    1.840954   10.093486    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.635681    0.523536   11.929410    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.288513    0.523283   11.904583    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.966543    1.838074   13.755972    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.641084    0.528498   15.593220    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.255452    0.529032   15.628793    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.918812    1.826435   17.495051    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.591505    0.510838   19.439191    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.197389    0.532489   19.362501    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.649138    3.151270   11.917446    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.640581    3.129059   15.610149    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.604734    3.082050   19.417957    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.177631    1.794955   10.080298    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.853722    0.511199   11.878055    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.177970    1.827250   13.759673    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.871650    0.528578   15.621076    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.185603    1.822877   17.498145    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.906172    0.558194   19.424018    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.600851    1.807943   10.030424    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.625451    4.488791    9.986824    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.284702    3.163005   11.910048    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.896704    3.150870   11.894403    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.573089    1.835070   13.770782    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.582559    4.439466   13.778362    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.259992    3.135095   15.633231    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.882143    3.133385   15.617111    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.580359    1.829796   17.491862    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.576025    4.455295   17.458898    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.272402    3.158518   19.262553    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.940909    3.173339   19.365275    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.002776    4.453245   10.072973    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.944985    7.071104   10.059980    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.645448    5.736854   11.891271    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.286631    5.753994   11.931023    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.958735    4.453655   13.782707    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.938573    7.062475   13.762142    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.642746    5.760820   15.645344    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.262513    5.771002   15.607336    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.956357    4.446439   17.451329    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.961693    7.097548   17.480069    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.635543    5.759845   19.209150    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.296807    5.822626   19.355704    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.255758    4.401603    9.951592    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.193101    7.067122   10.000161    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.898435    5.735829   11.896118    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.193371    4.456828   13.777086    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.192788    7.057824   13.774000    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.873683    5.764949   15.620245    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.171929    4.429788   17.468981    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.158112    7.083013   17.477078    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.799445    5.704635   19.344583    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.566031    7.081676   10.119384    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.586385    7.071695   13.764143    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.547425    7.084252   17.484640    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.891682    1.265018   21.204889    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.570459    2.233980   20.969136    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.553427    5.674605   21.360224    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.943355    4.531316   20.768004    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.933792    7.865710   21.378068    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.163486    6.862589   20.816762    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.151027    3.505247   21.370901    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.776250    0.507238    8.427722    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.025387   -0.131253    4.678477    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.241565    3.032874    8.413901    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.308699    2.952365    8.180974    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.117651    5.746120    8.294914    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.707253    6.079229    8.328896    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.244967    0.935352    5.872640    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:28:51 -4597.703674  -3.88
iter:   2 15:30:08 -4597.721484  -4.68  -3.32
iter:   3 15:31:24 -4597.701462c -5.21  -3.15
iter:   4 15:32:40 -4597.702371c -5.15  -3.61
iter:   5 15:33:57 -4597.701696c -6.16  -3.84
iter:   6 15:35:13 -4597.701168c -6.31  -4.02c
iter:   7 15:36:30 -4597.700806c -6.84  -4.19c
iter:   8 15:37:46 -4597.701534c -6.60  -4.12c
iter:   9 15:39:03 -4597.701477c -7.36  -4.21c
iter:  10 15:40:19 -4597.701147c -6.98  -4.34c
iter:  11 15:41:35 -4597.701175c -7.80c -4.68c

Converged after 11 iterations.

Dipole moment: (-16.867624, -28.756845, -0.332431) |e|*Ang

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

Kinetic:       +550.428933
Potential:     -570.653317
External:        +0.000000
XC:            -4576.392824
Entropy (-ST):   -0.659551
Local:           -0.754191
--------------------------
Free energy:   -4598.030951
Extrapolated:  -4597.701175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38618    1.90007
  0   345     -0.33339    1.83627
  0   346     -0.24504    1.64512
  0   347     -0.04669    0.77885

  1   344     -0.16652    1.35773
  1   345     -0.08106    0.94704
  1   346     -0.05664    0.82666
  1   347      0.12588    0.20395


Fermi level: -0.09167

No gap

Forces in eV/Ang:
  0 Cu    0.00569    0.00583   -0.00650
  1 Cu    0.01308   -0.00451    0.00509
  2 Cu   -0.00050    0.00026    0.00818
  3 Cu   -0.00711   -0.00389    0.00237
  4 Cu    0.00009    0.00106    0.00243
  5 Cu    0.00257    0.00171   -0.00312
  6 Cu    0.00629   -0.00673   -0.00762
  7 Cu   -0.00648   -0.00310   -0.01316
  8 Cu    0.00201    0.00146    0.00165
  9 Cu    0.01299    0.00167   -0.00075
 10 Cu    0.00704   -0.00223    0.00533
 11 Cu   -0.00666    0.00093   -0.00429
 12 Cu   -0.00997    0.01275   -0.02294
 13 Cu   -0.00167    0.00385    0.01517
 14 Cu    0.00262    0.00173   -0.00592
 15 Cu    0.00514   -0.00116   -0.00097
 16 Cu    0.00058    0.00279    0.00462
 17 Cu   -0.00895   -0.00697   -0.01629
 18 Cu    0.00869    0.01643    0.00084
 19 Cu   -0.00886   -0.01006    0.00076
 20 Cu   -0.00621   -0.00446    0.00186
 21 Cu    0.00123    0.00741   -0.00459
 22 Cu   -0.00207    0.00016   -0.00100
 23 Cu   -0.00473    0.00381    0.00659
 24 Cu    0.00103    0.00488    0.00625
 25 Cu    0.00568   -0.00591   -0.00436
 26 Cu    0.01107    0.00402   -0.00124
 27 Cu    0.00578    0.00246   -0.00935
 28 Cu   -0.00274   -0.00221   -0.01151
 29 Cu   -0.00257   -0.00384   -0.01285
 30 Cu    0.01008   -0.02442    0.00026
 31 Cu   -0.00340    0.01419    0.00116
 32 Cu   -0.00198    0.00254    0.01287
 33 Cu   -0.01352   -0.00409   -0.00642
 34 Cu   -0.00805   -0.00153    0.00169
 35 Cu   -0.00066    0.00153   -0.00265
 36 Cu    0.00567    0.00410    0.00478
 37 Cu   -0.00457    0.00258    0.00742
 38 Cu   -0.00800   -0.00079    0.00324
 39 Cu    0.00784   -0.00550   -0.00769
 40 Cu   -0.00767    0.00094   -0.00286
 41 Cu    0.01123    0.00610   -0.01073
 42 Cu   -0.01385   -0.00055   -0.00310
 43 Cu   -0.01152    0.01036    0.01141
 44 Cu   -0.00719   -0.00742    0.00957
 45 Cu    0.01062    0.00095    0.00190
 46 Cu   -0.00270    0.00061   -0.00084
 47 Cu    0.00410   -0.00265   -0.00169
 48 Cu    0.00697    0.00094   -0.00759
 49 Cu    0.00376   -0.00339   -0.00414
 50 Cu    0.00841    0.01806   -0.00268
 51 Cu   -0.00597   -0.00613    0.02135
 52 Cu   -0.00530   -0.00474   -0.00922
 53 Cu    0.00605    0.00220   -0.00075
 54 Cl    0.02134   -0.00935    0.00066
 55 Cl    0.00941   -0.00319   -0.01597
 56 Cl    0.00554   -0.00439   -0.00714
 57 Cl    0.00849   -0.01005    0.00864
 58 Cl   -0.00097    0.00127   -0.00104
 59 Cl   -0.00352   -0.01137   -0.02422
 60 Cl    0.00833    0.00112   -0.00289
 61 Cl   -0.02670    0.02354    0.01863
 62 Cl   -0.07272   -0.09410   -0.03770
 63 Cl    0.03064   -0.03211   -0.00009
 64 Cl   -0.01887    0.00765    0.02563
 65 Cl   -0.00881    0.01788    0.01231
 66 Cl    0.00125    0.02251    0.01076
 67 Cl    0.05997    0.05316    0.09526

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.956375    1.839452   10.096530    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.635564    0.522804   11.930127    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.288471    0.523033   11.903643    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.965736    1.837642   13.754310    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.641663    0.530244   15.593114    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.255206    0.529289   15.627838    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.919070    1.827009   17.492493    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.595832    0.510578   19.435501    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.199365    0.532337   19.360049    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.647502    3.151403   11.917454    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.638251    3.130791   15.609213    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.607181    3.080305   19.415484    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.176758    1.794705   10.076592    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.854174    0.513078   11.879377    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.177057    1.829005   13.759146    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.872447    0.529704   15.621269    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.185578    1.824170   17.497490    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.909707    0.556381   19.418700    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.601466    1.809766   10.028925    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.619286    4.486532    9.984029    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.284835    3.162118   11.910701    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.896331    3.150721   11.891555    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.573084    1.834796   13.771419    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.580287    4.438596   13.778463    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.258676    3.134849   15.633056    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.879229    3.132832   15.617226    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.580051    1.828284   17.491928    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.575751    4.454008   17.457515    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.275222    3.157498   19.259157    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.943934    3.175449   19.364069    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.997653    4.454396   10.073670    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.939912    7.071414   10.059097    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.643299    5.739659   11.895037    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.281955    5.753736   11.933021    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.956471    4.452834   13.782120    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.938826    7.064996   13.763365    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.643419    5.761159   15.642576    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.263079    5.770607   15.605680    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.956456    4.445555   17.449408    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.961760    7.096928   17.476736    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.637365    5.758714   19.207555    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.296276    5.821442   19.351338    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.253378    4.408307    9.957202    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.189344    7.069685   10.007670    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.892516    5.733909   11.899189    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.190698    4.456394   13.776782    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.191833    7.059036   13.774860    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.874095    5.763540   15.620004    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.171709    4.430261   17.467763    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.158233    7.081872   17.475710    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.799621    5.704834   19.342921    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.561511    7.074513   10.120502    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.586980    7.072288   13.764697    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.547441    7.083281   17.483309    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.897949    1.264024   21.203271    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.575798    2.231622   20.963758    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.555488    5.675089   21.357518    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.948749    4.527429   20.765577    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.937707    7.863349   21.371268    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.166389    6.861007   20.812523    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.155050    3.502976   21.370305    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.772211    0.509526    8.431666    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.022112   -0.142845    4.703909    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.238818    3.030517    8.415002    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.310315    2.960611    8.189352    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.124337    5.748937    8.290507    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.715794    6.091865    8.331451    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.244024    0.935893    5.890680    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:43:36 -4597.722680  -3.51
iter:   2 15:44:52 -4597.724216  -4.38  -3.15
iter:   3 15:46:09 -4597.704836c -5.08  -3.14
iter:   4 15:47:25 -4597.704761c -5.89  -3.43
iter:   5 15:48:41 -4597.708118c -4.92  -3.44
iter:   6 15:49:57 -4597.703666c -5.65  -3.56
iter:   7 15:51:13 -4597.703753c -6.40  -3.96
iter:   8 15:52:30 -4597.703627c -6.26  -4.04c
iter:   9 15:53:46 -4597.704034c -6.66  -4.10c
iter:  10 15:55:02 -4597.704128c -7.15  -4.44c
iter:  11 15:56:19 -4597.703994c -6.94  -4.53c
iter:  12 15:57:35 -4597.704120c -7.70c -4.68c

Converged after 12 iterations.

Dipole moment: (-16.402054, -27.840086, -0.335373) |e|*Ang

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

Kinetic:       +550.933662
Potential:     -571.035158
External:        +0.000000
XC:            -4576.517290
Entropy (-ST):   -0.659080
Local:           -0.755793
--------------------------
Free energy:   -4598.033660
Extrapolated:  -4597.704120

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38414    1.89948
  0   345     -0.33141    1.83543
  0   346     -0.24405    1.64636
  0   347     -0.04630    0.78375

  1   344     -0.16565    1.36013
  1   345     -0.07956    0.94664
  1   346     -0.05396    0.82055
  1   347      0.12791    0.20284


Fermi level: -0.09024

No gap

Forces in eV/Ang:
  0 Cu   -0.00277    0.00360   -0.00626
  1 Cu    0.00787   -0.00152   -0.00376
  2 Cu   -0.00513    0.00001    0.01770
  3 Cu   -0.00601   -0.00051    0.00690
  4 Cu   -0.00177   -0.00236   -0.00137
  5 Cu    0.00454   -0.00167   -0.00027
  6 Cu    0.00689   -0.01151   -0.00412
  7 Cu   -0.00651   -0.00464   -0.00517
  8 Cu    0.00331   -0.00069    0.00066
  9 Cu    0.01605    0.00253   -0.00355
 10 Cu    0.01084   -0.00853    0.00249
 11 Cu   -0.00590    0.00929    0.00281
 12 Cu    0.00582    0.00673    0.01466
 13 Cu   -0.00162    0.00586    0.01141
 14 Cu    0.00551   -0.00089   -0.00459
 15 Cu    0.00116   -0.00490   -0.00242
 16 Cu    0.00433   -0.00172   -0.00133
 17 Cu   -0.01083   -0.00162   -0.01056
 18 Cu    0.00628    0.00616    0.01046
 19 Cu   -0.00074   -0.00242    0.01029
 20 Cu   -0.01264    0.00130   -0.00087
 21 Cu   -0.00160    0.00659    0.00746
 22 Cu   -0.00580    0.00264   -0.00624
 23 Cu   -0.00364    0.00297    0.00563
 24 Cu   -0.00112    0.00243   -0.00101
 25 Cu    0.01434   -0.00372   -0.00646
 26 Cu    0.01554    0.00457   -0.01007
 27 Cu    0.01002    0.00738   -0.01004
 28 Cu   -0.00764   -0.00141   -0.00401
 29 Cu    0.00023   -0.00842   -0.01184
 30 Cu    0.01235   -0.02263    0.00023
 31 Cu   -0.00105    0.00988    0.01057
 32 Cu   -0.00662   -0.00441    0.00514
 33 Cu   -0.00932   -0.00549   -0.01227
 34 Cu   -0.00500    0.00176    0.00230
 35 Cu   -0.00172   -0.00427   -0.00310
 36 Cu    0.00136    0.00472    0.00893
 37 Cu   -0.00667    0.00545    0.00675
 38 Cu   -0.01044    0.00426    0.00274
 39 Cu    0.00981   -0.00341   -0.00554
 40 Cu   -0.00506   -0.00648   -0.00079
 41 Cu    0.01548    0.01010    0.00017
 42 Cu   -0.01334   -0.00290    0.00109
 43 Cu   -0.00516    0.00934    0.00523
 44 Cu    0.00028   -0.00351    0.00219
 45 Cu    0.01181    0.00368   -0.00032
 46 Cu   -0.00206   -0.00224   -0.00419
 47 Cu    0.00158    0.00392   -0.00596
 48 Cu    0.01070    0.00173   -0.00836
 49 Cu    0.00509   -0.00199   -0.00769
 50 Cu    0.00505    0.01781   -0.00540
 51 Cu   -0.01480    0.01515    0.02748
 52 Cu   -0.01108   -0.00687   -0.01037
 53 Cu    0.00995    0.00671   -0.00586
 54 Cl    0.00687   -0.01647   -0.00296
 55 Cl    0.00645   -0.00405   -0.00979
 56 Cl    0.01082   -0.00721   -0.00740
 57 Cl   -0.00817   -0.00471    0.00146
 58 Cl   -0.00052    0.00131   -0.00204
 59 Cl   -0.00554   -0.01117   -0.01241
 60 Cl    0.01044    0.00810   -0.00627
 61 Cl   -0.01294    0.02265    0.00977
 62 Cl   -0.04067   -0.06459   -0.00880
 63 Cl    0.03017   -0.02251   -0.01056
 64 Cl   -0.03382    0.01982   -0.01873
 65 Cl   -0.00179   -0.00056    0.02165
 66 Cl   -0.00705    0.01591    0.00141
 67 Cl    0.00244    0.00572    0.03161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.957988    1.839121   10.099402    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.635939    0.521435   11.930586    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.287058    0.523332   11.905853    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.963987    1.836626   13.753884    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.642177    0.531443   15.593305    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.256054    0.529972   15.627074    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.921296    1.826660   17.490070    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.600421    0.511256   19.431328    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.202961    0.533803   19.358793    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.647831    3.152316   11.918498    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.637337    3.130760   15.609064    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.608978    3.081171   19.413520    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.179584    1.797150   10.076963    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.854397    0.515151   11.883232    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.176444    1.830180   13.757623    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.874019    0.530322   15.621250    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.187041    1.825730   17.496901    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.913190    0.554072   19.412249    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.604730    1.813325   10.030694    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.612976    4.485022    9.979691    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.284643    3.161955   11.912269    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.896328    3.152550   11.890062    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.572366    1.835283   13.771707    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.577914    4.439260   13.780559    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.257871    3.135180   15.633303    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.878499    3.131894   15.616362    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.582336    1.827984   17.490607    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.576797    4.454451   17.455338    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.277353    3.157265   19.255201    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.947418    3.177299   19.360308    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.994312    4.451971   10.075318    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.933726    7.074023   10.057372    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.640650    5.741471   11.899662    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.275395    5.752897   11.933022    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.954322    4.451661   13.783204    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.938388    7.066125   13.764881    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.645092    5.761738   15.641410    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.263221    5.771134   15.606109    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.955252    4.444716   17.448497    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.964003    7.096006   17.473591    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.639245    5.757369   19.205515    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.297007    5.821955   19.347669    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.250869    4.413877    9.959727    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.183480    7.072927   10.021503    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.886699    5.731010   11.901861    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.189942    4.456507   13.777763    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.189853    7.059584   13.775894    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.874876    5.763399   15.619620    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.172520    4.431649   17.465331    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.159981    7.081353   17.473202    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.800356    5.707641   19.340026    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.553808    7.069359   10.124385    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.585875    7.071960   13.763914    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.550055    7.083854   17.482458    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.905562    1.261463   21.201992    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.582974    2.226756   20.956517    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.558899    5.673757   21.353413    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.952981    4.523515   20.763454    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.943643    7.860134   21.364254    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.170303    6.857810   20.808341    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.159246    3.502007   21.369717    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.764050    0.516990    8.436273    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.016873   -0.165171    4.719739    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.236372    3.022415    8.414815    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.326416    2.969972    8.194280    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.132989    5.746507    8.290750    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.726588    6.113725    8.333946    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.235758    0.929839    5.900759    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:59:38 -4597.777425  -3.32
iter:   2 16:00:54 -4597.823402  -3.74  -2.86
iter:   3 16:02:10 -4597.709205c -4.47  -2.76
iter:   4 16:03:27 -4597.708300c -5.29  -3.42
iter:   5 16:04:43 -4597.713009c -4.92  -3.38
iter:   6 16:06:00 -4597.707896c -5.71  -3.47
iter:   7 16:07:16 -4597.707948c -6.23  -3.77
iter:   8 16:08:32 -4597.707071c -6.13  -3.90
iter:   9 16:09:48 -4597.706876c -6.49  -4.03c
iter:  10 16:11:04 -4597.707908c -6.43  -3.99
iter:  11 16:12:21 -4597.707331c -7.24  -4.23c
iter:  12 16:13:37 -4597.707463c -6.89  -4.36c
iter:  13 16:14:53 -4597.707350c -7.08  -4.52c
iter:  14 16:16:09 -4597.707401c -7.37  -4.76c
iter:  15 16:17:26 -4597.707431c -8.26c -4.93c

Converged after 15 iterations.

Dipole moment: (-15.732814, -26.267871, -0.336023) |e|*Ang

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

Kinetic:       +551.523330
Potential:     -571.504641
External:        +0.000000
XC:            -4576.644592
Entropy (-ST):   -0.658811
Local:           -0.752123
--------------------------
Free energy:   -4598.036837
Extrapolated:  -4597.707431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38387    1.89888
  0   345     -0.33110    1.83443
  0   346     -0.24570    1.65015
  0   347     -0.04846    0.79239

  1   344     -0.16552    1.35804
  1   345     -0.08046    0.94938
  1   346     -0.05284    0.81345
  1   347      0.12891    0.20040


Fermi level: -0.09059

No gap

Forces in eV/Ang:
  0 Cu    0.00038   -0.00359   -0.00409
  1 Cu   -0.00312    0.00463   -0.00312
  2 Cu   -0.00553    0.00307    0.01745
  3 Cu   -0.00091    0.00411    0.01283
  4 Cu   -0.00060   -0.00549   -0.00308
  5 Cu    0.00336   -0.00442    0.00058
  6 Cu    0.00337   -0.00956    0.00130
  7 Cu   -0.00251   -0.00130    0.00054
  8 Cu    0.00463   -0.00549   -0.00703
  9 Cu    0.00991    0.00221   -0.00547
 10 Cu    0.01153   -0.00789    0.00258
 11 Cu   -0.00353    0.00463    0.00098
 12 Cu   -0.00223    0.01458    0.00993
 13 Cu    0.00033    0.00826    0.00127
 14 Cu    0.00730   -0.00184    0.00270
 15 Cu   -0.00239   -0.00503   -0.00437
 16 Cu    0.00957   -0.00660   -0.00847
 17 Cu   -0.00695    0.00368   -0.00496
 18 Cu    0.00166   -0.00694    0.00874
 19 Cu    0.01172    0.00326    0.01530
 20 Cu   -0.01216    0.00227   -0.00299
 21 Cu   -0.00296    0.00232    0.01582
 22 Cu   -0.00476    0.00551   -0.00501
 23 Cu   -0.00163   -0.00196    0.00105
 24 Cu   -0.00094    0.00049   -0.00073
 25 Cu    0.01633    0.00161   -0.00189
 26 Cu    0.01150    0.00587   -0.01494
 27 Cu    0.00771    0.00688   -0.00826
 28 Cu   -0.00588    0.00047    0.00145
 29 Cu    0.00038   -0.00505   -0.00626
 30 Cu    0.00910   -0.00999   -0.00038
 31 Cu   -0.00825    0.00090    0.02388
 32 Cu   -0.00967   -0.00623   -0.00882
 33 Cu   -0.00124   -0.00883   -0.00737
 34 Cu    0.00114    0.00673    0.00363
 35 Cu   -0.00110   -0.00625   -0.00311
 36 Cu   -0.00515    0.00278    0.01056
 37 Cu   -0.00524    0.00401    0.00640
 38 Cu   -0.00238    0.00530   -0.00159
 39 Cu    0.00789    0.00090   -0.00129
 40 Cu   -0.00120   -0.00796   -0.00292
 41 Cu    0.01313    0.00613    0.00564
 42 Cu   -0.01505   -0.00282    0.00049
 43 Cu    0.00059    0.01121   -0.00828
 44 Cu    0.00049    0.00167   -0.00097
 45 Cu    0.00556    0.00321   -0.00048
 46 Cu    0.00232   -0.00281   -0.00504
 47 Cu   -0.00172    0.00572   -0.00598
 48 Cu    0.00833   -0.00093   -0.00802
 49 Cu    0.00513    0.00026   -0.00533
 50 Cu    0.00467    0.00775   -0.01274
 51 Cu   -0.00965    0.02308    0.01606
 52 Cu   -0.01334   -0.00784   -0.00198
 53 Cu    0.00791    0.00736   -0.01180
 54 Cl   -0.01050   -0.01610    0.00570
 55 Cl   -0.00226    0.00284   -0.00341
 56 Cl    0.00969   -0.01053    0.00064
 57 Cl   -0.00528    0.00207    0.00505
 58 Cl   -0.00047    0.00177    0.00475
 59 Cl   -0.00344   -0.00656    0.00590
 60 Cl    0.00623    0.00405   -0.00403
 61 Cl   -0.01398    0.01861   -0.00065
 62 Cl    0.00784   -0.02129    0.02731
 63 Cl    0.02534   -0.01044   -0.01282
 64 Cl   -0.01342    0.01179   -0.00416
 65 Cl   -0.00234   -0.01292    0.01001
 66 Cl   -0.01136    0.01200   -0.00140
 67 Cl   -0.01825   -0.01309    0.00088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.958616    1.838602   10.099722    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.634087    0.521243   11.929824    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.283995    0.524229   11.908585    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.961537    1.836278   13.754816    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.641844    0.531534   15.593399    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.256546    0.529831   15.626341    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.924311    1.825345   17.487933    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.604102    0.512434   19.428884    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.206466    0.534390   19.356859    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.648508    3.153608   11.917988    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.637916    3.130120   15.609059    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.612610    3.082381   19.411623    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.181138    1.801272   10.079041    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.852838    0.517433   11.885124    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.175722    1.830976   13.756125    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.874348    0.529914   15.620394    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.190014    1.825960   17.494834    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.915438    0.551076   19.405478    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.607424    1.815997   10.033148    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.608307    4.484609    9.977273    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.281945    3.161947   11.913060    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.894847    3.154753   11.891028    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.570241    1.836520   13.771318    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.574340    4.439610   13.782244    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.257044    3.135978   15.633769    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.879524    3.131399   15.614782    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.585429    1.828376   17.487121    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.579036    4.456003   17.452760    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.279435    3.157027   19.252117    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.952199    3.178072   19.354858    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.991751    4.449599   10.074900    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.925197    7.076663   10.056642    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.635347    5.743088   11.900824    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.267957    5.751402   11.930668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.951686    4.452486   13.784107    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.936873    7.066444   13.765113    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.645058    5.762657   15.641619    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.262214    5.771766   15.607000    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.955061    4.444473   17.448033    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.966744    7.094763   17.471119    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.642367    5.754022   19.204859    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.299701    5.822808   19.346930    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.246375    4.418782    9.963370    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.177100    7.077349   10.027810    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.879903    5.729381   11.903680    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.189326    4.457240   13.778020    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.186943    7.060169   13.775747    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.874797    5.763947   15.618146    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.174778    4.432446   17.461598    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.162183    7.080146   17.471415    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.802198    5.709557   19.336624    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.543998    7.068131   10.127787    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.581976    7.070493   13.762568    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.553010    7.084694   17.480619    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.913158    1.255526   21.203038    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.589766    2.224037   20.948853    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.564664    5.671077   21.351442    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.957746    4.520029   20.765329    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.950402    7.857380   21.359292    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.174809    6.854390   20.806492    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.164403    3.499759   21.367233    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.756637    0.526457    8.436617    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.011726   -0.188272    4.750988    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.238835    3.015847    8.412990    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.340621    2.979825    8.201342    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.145799    5.742265    8.287426    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.737744    6.134874    8.335545    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.230157    0.924445    5.918274    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:19:28 -4597.746689  -3.32
iter:   2 16:20:45 -4597.710663  -4.20  -2.99
iter:   3 16:22:01 -4597.712707c -5.42  -3.34
iter:   4 16:23:17 -4597.711212c -5.32  -3.41
iter:   5 16:24:34 -4597.714399c -4.92  -3.31
iter:   6 16:25:51 -4597.710043c -5.67  -3.50
iter:   7 16:27:07 -4597.709357c -6.00  -3.86
iter:   8 16:28:23 -4597.709498c -6.18  -3.94
iter:   9 16:29:39 -4597.709590c -6.51  -4.16c
iter:  10 16:30:55 -4597.709893c -7.01  -4.29c
iter:  11 16:32:12 -4597.709647c -6.67  -4.39c
iter:  12 16:33:28 -4597.709702c -7.44c -4.58c

Converged after 12 iterations.

Dipole moment: (-15.049598, -24.880014, -0.334526) |e|*Ang

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

Kinetic:       +551.767357
Potential:     -571.690623
External:        +0.000000
XC:            -4576.705555
Entropy (-ST):   -0.659070
Local:           -0.751346
--------------------------
Free energy:   -4598.039236
Extrapolated:  -4597.709702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38370    1.89835
  0   345     -0.33073    1.83328
  0   346     -0.24688    1.65241
  0   347     -0.04980    0.79694

  1   344     -0.16449    1.35186
  1   345     -0.08217    0.95599
  1   346     -0.05197    0.80735
  1   347      0.12923    0.19911


Fermi level: -0.09098

No gap

Forces in eV/Ang:
  0 Cu    0.00523   -0.00463   -0.00687
  1 Cu   -0.00767    0.00809    0.00783
  2 Cu   -0.00574    0.00301    0.01425
  3 Cu    0.00366    0.00505    0.01201
  4 Cu    0.00166   -0.00614   -0.01210
  5 Cu    0.00181   -0.00356   -0.00765
  6 Cu   -0.00112   -0.00333    0.00699
  7 Cu    0.00062    0.00123    0.00702
  8 Cu    0.00529   -0.00780   -0.00524
  9 Cu    0.00247    0.00128    0.00372
 10 Cu    0.00950   -0.00551   -0.00565
 11 Cu   -0.00211   -0.00190    0.00009
 12 Cu   -0.00382    0.01014    0.00629
 13 Cu    0.00091    0.00572    0.00227
 14 Cu    0.00774   -0.00265    0.00793
 15 Cu   -0.00231   -0.00115   -0.01158
 16 Cu    0.00900   -0.01002   -0.00755
 17 Cu   -0.00092    0.00689    0.01196
 18 Cu   -0.00909   -0.01317    0.00734
 19 Cu    0.01940    0.00962    0.01634
 20 Cu   -0.00612    0.00236   -0.00070
 21 Cu   -0.00145   -0.00179    0.02297
 22 Cu    0.00076    0.00457   -0.00009
 23 Cu    0.00312   -0.00366   -0.00491
 24 Cu    0.00395   -0.00306   -0.00708
 25 Cu    0.01222    0.00416   -0.00436
 26 Cu    0.00527    0.00547   -0.00985
 27 Cu    0.00049    0.00111   -0.00250
 28 Cu   -0.00375    0.00580    0.00417
 29 Cu   -0.00327   -0.00550    0.00253
 30 Cu    0.00227    0.00003   -0.00652
 31 Cu   -0.00758   -0.00530    0.01821
 32 Cu   -0.00537   -0.00690   -0.01200
 33 Cu    0.00995   -0.00642    0.00713
 34 Cu    0.00613    0.00521    0.00102
 35 Cu   -0.00262   -0.00597   -0.00595
 36 Cu   -0.00557   -0.00044   -0.00116
 37 Cu   -0.00158    0.00209   -0.00169
 38 Cu    0.00767    0.00289   -0.00349
 39 Cu    0.00357    0.00471    0.01021
 40 Cu   -0.00082    0.00173    0.00108
 41 Cu    0.00462   -0.00073    0.01436
 42 Cu   -0.00647    0.00331   -0.00242
 43 Cu    0.00380    0.00854   -0.00765
 44 Cu    0.00239    0.01060   -0.00415
 45 Cu    0.00023    0.00060   -0.00065
 46 Cu    0.00644   -0.00271   -0.00552
 47 Cu   -0.00451    0.00550   -0.01116
 48 Cu    0.00206   -0.00335   -0.00116
 49 Cu    0.00369    0.00567   -0.00199
 50 Cu    0.00769    0.00218   -0.00955
 51 Cu    0.00463    0.01792   -0.00835
 52 Cu   -0.00961   -0.00182    0.00307
 53 Cu    0.00121    0.00558   -0.00881
 54 Cl   -0.01379   -0.01323    0.00015
 55 Cl   -0.00213   -0.00031   -0.00656
 56 Cl    0.00329   -0.01623   -0.00120
 57 Cl    0.01188    0.00927   -0.00977
 58 Cl   -0.01923    0.00228   -0.00696
 59 Cl    0.00938    0.00330    0.00238
 60 Cl   -0.00505   -0.00350   -0.00687
 61 Cl   -0.01049    0.00550    0.00218
 62 Cl    0.01909   -0.01673    0.04541
 63 Cl    0.00769   -0.00405   -0.00795
 64 Cl    0.00964    0.01547   -0.00938
 65 Cl   -0.01808   -0.01448    0.01172
 66 Cl   -0.03618    0.00561    0.01030
 67 Cl   -0.04212   -0.03778   -0.02238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.961112    1.837405   10.098526    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.632864    0.522005   11.930706    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.280777    0.525351   11.913774    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.960318    1.836389   13.757201    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.642080    0.530978   15.591311    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.257716    0.529284   15.623810    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.926673    1.823071   17.486186    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.607042    0.513100   19.426878    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.210447    0.533780   19.353661    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.650628    3.154611   11.917459    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.639909    3.128721   15.608225    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.614428    3.083253   19.408997    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.181540    1.807182   10.079328    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.852716    0.521024   11.889038    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.177047    1.831975   13.755690    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.874844    0.529730   15.617531    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.193617    1.824460   17.491702    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.916744    0.548611   19.398934    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.609597    1.817833   10.038689    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.605251    4.484047    9.978031    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.278818    3.162106   11.914196    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.894729    3.157045   11.894823    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.568986    1.838473   13.770826    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.571553    4.439167   13.783478    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.257059    3.136116   15.633367    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.882118    3.130907   15.612396    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.588589    1.829560   17.482441    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.581182    4.457574   17.448705    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.279799    3.158210   19.248630    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.955212    3.178560   19.348935    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.989788    4.446370   10.073079    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.917093    7.078943   10.060565    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.630025    5.743136   11.901772    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.261620    5.748470   11.930423    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.949748    4.453412   13.785673    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.935704    7.066257   13.764747    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.644675    5.763709   15.641038    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.261180    5.772427   15.607191    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.955430    4.444263   17.446427    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.970024    7.093762   17.469368    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.644033    5.751105   19.203764    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.302390    5.823329   19.346521    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.240342    4.424245    9.966116    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.171564    7.083742   10.036563    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.874220    5.728623   11.905882    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.189175    4.457727   13.778455    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.185462    7.060337   13.775201    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.874462    5.764684   15.614906    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.177334    4.432592   17.456847    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.164901    7.079665   17.468547    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.804620    5.712229   19.330830    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.536252    7.067840   10.132154    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.577726    7.068262   13.761808    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.555836    7.086501   17.476902    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.918846    1.248649   21.203096    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.596246    2.220588   20.938778    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.569898    5.665305   21.347180    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.963173    4.517801   20.764887    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.951663    7.856466   21.352731    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.178460    6.850840   20.803000    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.168759    3.497969   21.363424    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.746899    0.535413    8.440000    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.007341   -0.215634    4.788504    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.244898    3.006505    8.409723    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.349335    2.992929    8.203666    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.150323    5.740207    8.288990    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.739093    6.154688    8.339546    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.222370    0.917937    5.938641    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:35:30 -4597.789456  -3.18
iter:   2 16:36:46 -4597.717972  -3.93  -2.83
iter:   3 16:38:03 -4597.718528c -5.03  -3.12
iter:   4 16:39:19 -4597.715654c -5.03  -3.27
iter:   5 16:40:36 -4597.716783c -4.76  -3.20
iter:   6 16:41:52 -4597.712766c -5.35  -3.44
iter:   7 16:43:08 -4597.711355c -5.75  -3.74
iter:   8 16:44:24 -4597.711416c -5.48  -3.87
iter:   9 16:45:40 -4597.711447c -6.76  -3.94
iter:  10 16:46:56 -4597.711447c -6.27  -4.12c
iter:  11 16:48:12 -4597.711737c -6.70  -4.39c
iter:  12 16:49:28 -4597.711605c -7.47c -4.44c

Converged after 12 iterations.

Dipole moment: (-14.751858, -23.782820, -0.333667) |e|*Ang

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

Kinetic:       +552.282331
Potential:     -572.060364
External:        +0.000000
XC:            -4576.858494
Entropy (-ST):   -0.658818
Local:           -0.745670
--------------------------
Free energy:   -4598.041014
Extrapolated:  -4597.711605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38251    1.89717
  0   345     -0.33022    1.83244
  0   346     -0.24756    1.65429
  0   347     -0.05204    0.80759

  1   344     -0.16360    1.34780
  1   345     -0.08298    0.95989
  1   346     -0.05033    0.79933
  1   347      0.13114    0.19568


Fermi level: -0.09101

No gap

Forces in eV/Ang:
  0 Cu    0.00307   -0.00160   -0.00458
  1 Cu   -0.00978    0.01092    0.00469
  2 Cu   -0.00639    0.00349    0.00388
  3 Cu    0.00765    0.00507    0.00374
  4 Cu    0.00180   -0.00712   -0.00725
  5 Cu    0.00017   -0.00140   -0.00582
  6 Cu   -0.00020    0.00808    0.00780
  7 Cu    0.00516    0.00493    0.00651
  8 Cu   -0.00069   -0.00056   -0.00251
  9 Cu   -0.00903   -0.00160    0.00398
 10 Cu    0.00476    0.00203   -0.00224
 11 Cu    0.00260   -0.00665   -0.00073
 12 Cu   -0.00492    0.00377    0.00139
 13 Cu   -0.00006    0.00077   -0.00389
 14 Cu    0.00336   -0.00296    0.00937
 15 Cu    0.00001   -0.00048   -0.00631
 16 Cu    0.00204   -0.00567   -0.00525
 17 Cu    0.00579    0.01369    0.01086
 18 Cu   -0.01729   -0.01083   -0.00152
 19 Cu    0.01771    0.01181    0.00996
 20 Cu    0.00167   -0.00029   -0.00424
 21 Cu    0.00068   -0.00653    0.01239
 22 Cu    0.00608    0.00007    0.00652
 23 Cu    0.00665   -0.00195   -0.00502
 24 Cu    0.00843   -0.00318   -0.00419
 25 Cu    0.00445    0.00786    0.00085
 26 Cu   -0.00200    0.00288   -0.00160
 27 Cu   -0.00473   -0.00282    0.00580
 28 Cu    0.00403   -0.00103   -0.00209
 29 Cu    0.00128    0.00392   -0.00106
 30 Cu   -0.00138    0.00909   -0.01187
 31 Cu   -0.00223   -0.00811    0.00658
 32 Cu    0.00125   -0.00518   -0.01707
 33 Cu    0.01704    0.00381    0.00547
 34 Cu    0.00804    0.00176   -0.00105
 35 Cu   -0.00573   -0.00582   -0.00634
 36 Cu   -0.00275   -0.00432   -0.00370
 37 Cu    0.00082   -0.00161   -0.00269
 38 Cu    0.01307    0.00243   -0.00308
 39 Cu   -0.00492    0.00425    0.01321
 40 Cu    0.00555    0.00547   -0.00492
 41 Cu    0.00296   -0.00033    0.00347
 42 Cu    0.00969    0.00804   -0.00399
 43 Cu    0.00402   -0.00409   -0.01792
 44 Cu    0.00545    0.01680   -0.00729
 45 Cu   -0.00181   -0.00057    0.00024
 46 Cu    0.00506   -0.00133   -0.00452
 47 Cu   -0.00424    0.00343   -0.00379
 48 Cu   -0.00540   -0.00491    0.00696
 49 Cu    0.00155    0.00872   -0.00170
 50 Cu    0.00456   -0.01207   -0.00911
 51 Cu    0.00490    0.01424   -0.01766
 52 Cu   -0.00046    0.00597    0.00550
 53 Cu   -0.00496   -0.00464   -0.00100
 54 Cl   -0.00889   -0.00300   -0.00644
 55 Cl   -0.01735   -0.00228   -0.00253
 56 Cl    0.00932   -0.01576    0.00113
 57 Cl    0.00005    0.00225   -0.00972
 58 Cl   -0.01306   -0.00049   -0.00071
 59 Cl    0.00648    0.00326    0.01133
 60 Cl   -0.01066   -0.00855   -0.01149
 61 Cl   -0.01407   -0.01260    0.01128
 62 Cl    0.01446   -0.03833    0.06952
 63 Cl   -0.01761    0.01332    0.02160
 64 Cl    0.03235    0.01191    0.00758
 65 Cl   -0.02326   -0.00803    0.02458
 66 Cl   -0.03092   -0.00119    0.02570
 67 Cl   -0.04911   -0.05879   -0.00582

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.971098    1.832617   10.093741    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.627973    0.525053   11.934234    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.267903    0.529841   11.934531    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.955442    1.836833   13.766739    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.643026    0.528751   15.582959    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.262394    0.527096   15.613686    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.936119    1.813973   17.479196    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.618804    0.515764   19.418856    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.226367    0.531343   19.340873    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.659108    3.158623   11.915340    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.647881    3.123126   15.604891    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.621702    3.086742   19.398491    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.183149    1.830823   10.080477    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.852228    0.535390   11.904692    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.182347    1.835974   13.753950    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.876826    0.528992   15.606081    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.208031    1.818460   17.479173    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.921969    0.538748   19.372758    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.618290    1.825176   10.060851    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.593027    4.481798    9.981064    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.266314    3.162742   11.918741    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.894258    3.166216   11.910001    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.563966    1.846285   13.768856    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.560405    4.437393   13.788414    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.257119    3.136669   15.631762    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.892493    3.128939   15.602850    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.601231    1.834294   17.463721    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.589768    4.463857   17.432486    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.281253    3.162941   19.234679    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.967261    3.180513   19.325242    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.981937    4.433453   10.065794    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.884678    7.088065   10.076257    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.608738    5.743328   11.905562    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.236269    5.736744   11.929443    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.941994    4.457116   13.791939    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.931030    7.065505   13.763280    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.643146    5.767914   15.638714    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.257043    5.775071   15.607956    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.956909    4.443424   17.440001    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.983141    7.089756   17.462363    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.650694    5.739436   19.199385    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.313146    5.825412   19.344887    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.216213    4.446094    9.977099    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.149421    7.109315   10.071577    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.851492    5.725588   11.914690    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.188573    4.459672   13.780195    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.179536    7.061011   13.773018    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.873119    5.767634   15.601946    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.187557    4.433176   17.437844    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.175777    7.077742   17.457073    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.814310    5.722919   19.307655    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.505269    7.066678   10.149621    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.560726    7.059335   13.758768    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.567140    7.093729   17.462036    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.941595    1.221141   21.203329    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.622163    2.206793   20.898477    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.590834    5.642218   21.330131    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.984883    4.508891   20.763117    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.956707    7.852809   21.326490    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.193068    6.836643   20.789033    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.186184    3.490808   21.348186    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.707947    0.571237    8.453534    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.989801   -0.325081    4.938568    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.269149    2.969134    8.396658    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.384192    3.045344    8.212964    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.168421    5.731973    8.295248    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.744487    6.233944    8.355553    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.191223    0.891902    6.020111    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:51:29 -4598.805462  -1.97
iter:   2 16:52:45 -4597.799116  -2.76  -2.23
iter:   3 16:54:01 -4597.773125  -3.89  -2.58
iter:   4 16:55:17 -4597.790138c -3.83  -2.67
iter:   5 16:56:33 -4597.744205c -3.74  -2.63
iter:   6 16:57:49 -4597.704891c -4.14  -2.83
iter:   7 16:59:05 -4597.693634c -4.44  -3.10
iter:   8 17:00:21 -4597.692298c -5.46  -3.27
iter:   9 17:01:37 -4597.692752c -4.38  -3.25
iter:  10 17:02:53 -4597.690620c -5.70  -3.48
iter:  11 17:04:09 -4597.690675c -5.43  -3.62
iter:  12 17:05:25 -4597.690745c -6.69  -3.92
iter:  13 17:06:41 -4597.690115c -6.04  -3.97
iter:  14 17:07:57 -4597.691464c -5.97  -3.93
iter:  15 17:09:13 -4597.690691c -6.65  -4.03c
iter:  16 17:10:29 -4597.690596c -7.14  -4.39c
iter:  17 17:11:45 -4597.690521c -7.19  -4.43c
iter:  18 17:13:02 -4597.690594c -7.99c -4.59c

Converged after 18 iterations.

Dipole moment: (-14.567165, -22.190266, -0.324484) |e|*Ang

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

Kinetic:       +555.448815
Potential:     -574.556930
External:        +0.000000
XC:            -4577.528560
Entropy (-ST):   -0.658387
Local:           -0.724725
--------------------------
Free energy:   -4598.019787
Extrapolated:  -4597.690594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.37980    1.89266
  0   345     -0.32936    1.82829
  0   346     -0.25242    1.66291
  0   347     -0.06207    0.84740

  1   344     -0.16185    1.33205
  1   345     -0.08822    0.97696
  1   346     -0.04501    0.76535
  1   347      0.13599    0.18421


Fermi level: -0.09283

No gap

Forces in eV/Ang:
  0 Cu    0.00187    0.00495    0.00893
  1 Cu   -0.02282    0.02123    0.00591
  2 Cu   -0.00701    0.00824   -0.03013
  3 Cu    0.02136    0.00589   -0.03132
  4 Cu    0.00263   -0.01031    0.00740
  5 Cu   -0.00513    0.00947   -0.00114
  6 Cu    0.00083    0.05216    0.01118
  7 Cu    0.02768    0.01664    0.00507
  8 Cu   -0.02308    0.02376    0.00146
  9 Cu   -0.05300   -0.00888    0.01533
 10 Cu   -0.01251    0.02806    0.00902
 11 Cu    0.02543   -0.02271   -0.01325
 12 Cu   -0.01478   -0.01126    0.00186
 13 Cu   -0.00956   -0.01657   -0.01909
 14 Cu   -0.01020   -0.00448    0.01335
 15 Cu    0.01117    0.00486    0.01041
 16 Cu   -0.01617    0.00975    0.00076
 17 Cu    0.03462    0.03449    0.00858
 18 Cu   -0.05080    0.00369   -0.01021
 19 Cu    0.00870    0.00716    0.00672
 20 Cu    0.03332   -0.00922   -0.01628
 21 Cu    0.00520   -0.02225   -0.02849
 22 Cu    0.02673   -0.01523    0.02857
 23 Cu    0.01727    0.00569   -0.01238
 24 Cu    0.02636   -0.00424    0.00567
 25 Cu   -0.02303    0.02042    0.01786
 26 Cu   -0.02911   -0.00863    0.02306
 27 Cu   -0.02224   -0.01499    0.03034
 28 Cu    0.02988   -0.02805   -0.02491
 29 Cu    0.02366    0.04158   -0.02889
 30 Cu   -0.01508    0.04263   -0.01843
 31 Cu    0.02119   -0.01965   -0.02258
 32 Cu    0.02536    0.00604   -0.02110
 33 Cu    0.03591    0.03783    0.00642
 34 Cu    0.01455   -0.01089   -0.01310
 35 Cu   -0.01832   -0.00564   -0.02022
 36 Cu    0.01001   -0.01867   -0.01955
 37 Cu    0.00995   -0.01685   -0.01237
 38 Cu    0.03100   -0.00325   -0.00149
 39 Cu   -0.03203    0.00567    0.02748
 40 Cu    0.03256    0.01367   -0.03404
 41 Cu   -0.00346    0.00709   -0.03464
 42 Cu    0.06309    0.02263    0.00029
 43 Cu   -0.00579   -0.04394   -0.03587
 44 Cu    0.01268    0.04050   -0.00946
 45 Cu   -0.00867   -0.00419   -0.00232
 46 Cu    0.00103    0.00223   -0.01387
 47 Cu   -0.00278   -0.00490    0.02214
 48 Cu   -0.03015   -0.01298    0.03658
 49 Cu   -0.00863    0.02011   -0.00304
 50 Cu   -0.00299   -0.05383   -0.01533
 51 Cu    0.01164    0.00147   -0.04099
 52 Cu    0.02875    0.03514    0.00607
 53 Cu   -0.02596   -0.04161    0.03225
 54 Cl   -0.00643    0.02496    0.00196
 55 Cl   -0.10638   -0.02964    0.03494
 56 Cl    0.01038    0.00281    0.02689
 57 Cl   -0.04647   -0.02054   -0.01065
 58 Cl    0.03782   -0.01397    0.03486
 59 Cl   -0.02271    0.00683    0.05979
 60 Cl    0.00657   -0.01835    0.00639
 61 Cl   -0.00614   -0.03745   -0.00616
 62 Cl    0.05819    0.04744   -0.00053
 63 Cl   -0.13002    0.05521    0.08092
 64 Cl    0.11508    0.01507    0.02876
 65 Cl   -0.00705   -0.03410    0.00648
 66 Cl    0.00810   -0.03331   -0.00313
 67 Cl   -0.03351   -0.05395   -0.07568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.962784    1.836603   10.097725    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.632045    0.522516   11.931296    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.278621    0.526103   11.917250    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.959502    1.836463   13.758798    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.642238    0.530605   15.589912    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.258499    0.528917   15.622115    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.928254    1.821547   17.485016    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.609012    0.513546   19.425535    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.213113    0.533372   19.351520    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.652048    3.155283   11.917104    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.641244    3.127784   15.607667    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.615646    3.083837   19.407238    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.181810    1.811141   10.079520    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.852635    0.523430   11.891659    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.177934    1.832645   13.755399    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.875176    0.529606   15.615614    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.196031    1.823455   17.489604    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.917619    0.546959   19.394551    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.611053    1.819063   10.042400    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.603204    4.483670    9.978539    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.276725    3.162212   11.914957    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.894650    3.158581   11.897364    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.568146    1.839781   13.770496    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.569686    4.438870   13.784304    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.257069    3.136209   15.633099    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.883855    3.130577   15.610797    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.590706    1.830352   17.479306    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.582620    4.458626   17.445990    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.280042    3.159002   19.246294    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.957229    3.178887   19.344967    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.988474    4.444207   10.071859    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.911666    7.080471   10.063192    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.626461    5.743168   11.902407    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.257375    5.746507   11.930259    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.948450    4.454032   13.786723    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.934922    7.066131   13.764501    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.644419    5.764413   15.640649    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.260487    5.772870   15.607319    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.955678    4.444123   17.445351    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.972220    7.093091   17.468195    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.645148    5.749151   19.203031    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.304191    5.823678   19.346248    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.236302    4.427903    9.967955    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.167857    7.088024   10.042426    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.870415    5.728115   11.907357    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.189074    4.458052   13.778746    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.184470    7.060450   13.774835    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.874237    5.765178   15.612736    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.179046    4.432689   17.453665    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.166723    7.079343   17.466625    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.806243    5.714019   19.326950    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.531064    7.067646   10.135078    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.574879    7.066767   13.761299    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.557729    7.087711   17.474413    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.922655    1.244043   21.203135    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.600585    2.218278   20.932030    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.573404    5.661439   21.344325    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.966809    4.516309   20.764590    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.952507    7.855853   21.348337    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.180906    6.848463   20.800661    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.171677    3.496770   21.360872    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.740377    0.541411    8.442266    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.004404   -0.233960    4.813631    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.248959    3.000247    8.407536    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.355172    3.001706    8.205223    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.153354    5.738828    8.290038    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.739996    6.167959    8.342227    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.217155    0.913577    5.952283    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:15:04 -4598.406830  -2.14
iter:   2 17:16:21 -4597.841587  -2.86  -2.28
iter:   3 17:17:37 -4597.762086  -4.09  -2.66
iter:   4 17:18:54 -4597.817902c -3.96  -2.74
iter:   5 17:20:10 -4597.732212c -3.71  -2.69
iter:   6 17:21:26 -4597.720433c -4.59  -2.89
iter:   7 17:22:43 -4597.712201c -4.52  -3.11
iter:   8 17:23:59 -4597.715056c -4.96  -3.26
iter:   9 17:25:16 -4597.715545c -4.98  -3.39
iter:  10 17:26:33 -4597.710732c -5.07  -3.52
iter:  11 17:27:50 -4597.712817c -5.69  -3.57
iter:  12 17:29:07 -4597.710951c -5.62  -3.77
iter:  13 17:30:24 -4597.711634c -6.66  -3.92
iter:  14 17:31:41 -4597.710932c -6.46  -4.19c
iter:  15 17:32:58 -4597.711288c -6.86  -4.15c
iter:  16 17:34:15 -4597.711541c -6.89  -4.48c
iter:  17 17:35:32 -4597.711410c -7.61c -4.46c

Converged after 17 iterations.

Dipole moment: (-14.615008, -23.220577, -0.330005) |e|*Ang

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

Kinetic:       +553.039854
Potential:     -572.706251
External:        +0.000000
XC:            -4576.978257
Entropy (-ST):   -0.658547
Local:           -0.737482
--------------------------
Free energy:   -4598.040683
Extrapolated:  -4597.711410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38256    1.89632
  0   345     -0.33085    1.83200
  0   346     -0.24902    1.65584
  0   347     -0.05402    0.81270

  1   344     -0.16412    1.34609
  1   345     -0.08440    0.96240
  1   346     -0.05002    0.79348
  1   347      0.13147    0.19349


Fermi level: -0.09193

No gap

Forces in eV/Ang:
  0 Cu    0.00186   -0.00005   -0.00091
  1 Cu   -0.01142    0.01346    0.00599
  2 Cu   -0.00605    0.00567   -0.00228
  3 Cu    0.00966    0.00604   -0.00207
  4 Cu    0.00287   -0.00731   -0.00684
  5 Cu   -0.00156    0.00039   -0.00744
  6 Cu   -0.00141    0.01548    0.00559
  7 Cu    0.00923    0.00646    0.00456
  8 Cu   -0.00396    0.00196   -0.00303
  9 Cu   -0.01571   -0.00286    0.00614
 10 Cu    0.00255    0.00636   -0.00284
 11 Cu    0.00756   -0.00757   -0.00437
 12 Cu   -0.00645    0.00190    0.00076
 13 Cu   -0.00311   -0.00107   -0.00661
 14 Cu    0.00174   -0.00266    0.01030
 15 Cu    0.00250   -0.00050   -0.00514
 16 Cu    0.00080   -0.00289   -0.00691
 17 Cu    0.01153    0.01577    0.01033
 18 Cu   -0.02190   -0.00854   -0.00105
 19 Cu    0.01635    0.01003    0.01033
 20 Cu    0.00641   -0.00217   -0.00651
 21 Cu    0.00063   -0.00890    0.00451
 22 Cu    0.00937   -0.00200    0.00969
 23 Cu    0.00784   -0.00057   -0.00643
 24 Cu    0.01028   -0.00303   -0.00506
 25 Cu    0.00075    0.01041    0.00112
 26 Cu   -0.00665    0.00014   -0.00002
 27 Cu   -0.00737   -0.00317    0.00672
 28 Cu    0.00828   -0.00540   -0.00603
 29 Cu    0.00601    0.01085   -0.00664
 30 Cu   -0.00382    0.01318   -0.01198
 31 Cu    0.00227   -0.00949    0.00210
 32 Cu    0.00466   -0.00380   -0.01668
 33 Cu    0.02022    0.00838    0.00604
 34 Cu    0.00891   -0.00153   -0.00266
 35 Cu   -0.00752   -0.00605   -0.00750
 36 Cu   -0.00025   -0.00773   -0.00782
 37 Cu    0.00179   -0.00372   -0.00632
 38 Cu    0.01512    0.00149   -0.00494
 39 Cu   -0.00895    0.00413    0.01346
 40 Cu    0.01037    0.00579   -0.01135
 41 Cu    0.00169    0.00159   -0.00328
 42 Cu    0.01787    0.01003   -0.00232
 43 Cu    0.00116   -0.00778   -0.01964
 44 Cu    0.00669    0.02002   -0.00695
 45 Cu   -0.00295   -0.00186    0.00003
 46 Cu    0.00349   -0.00093   -0.00531
 47 Cu   -0.00351    0.00251   -0.00069
 48 Cu   -0.00824   -0.00598    0.00989
 49 Cu   -0.00049    0.00939   -0.00403
 50 Cu    0.00429   -0.01630   -0.01182
 51 Cu    0.00442    0.01384   -0.02060
 52 Cu    0.00392    0.01119    0.00613
 53 Cu   -0.00850   -0.01051    0.00306
 54 Cl   -0.01033    0.00225    0.00463
 55 Cl   -0.03746   -0.00933    0.01328
 56 Cl    0.00462   -0.01063    0.01050
 57 Cl   -0.01077   -0.00083   -0.00859
 58 Cl   -0.00308   -0.00690    0.01232
 59 Cl   -0.00267    0.00290    0.02416
 60 Cl   -0.00084   -0.00832   -0.00084
 61 Cl   -0.00967   -0.01006   -0.00399
 62 Cl    0.02435   -0.00268    0.03068
 63 Cl   -0.03787    0.02095    0.02279
 64 Cl    0.04384    0.01177    0.00539
 65 Cl   -0.01186   -0.02009    0.00604
 66 Cl   -0.01295   -0.00795    0.00036
 67 Cl   -0.02930   -0.04492   -0.01874

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.961379    1.837462   10.096880    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.631051    0.523315   11.931167    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.278316    0.526454   11.915930    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.960493    1.837186   13.758423    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.642131    0.529627   15.589513    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.258076    0.528887   15.622026    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.927362    1.822809   17.486513    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.608018    0.513968   19.426477    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.212054    0.533013   19.352657    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.650802    3.154649   11.917717    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.641497    3.128065   15.607542    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.614548    3.083738   19.407740    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.181095    1.809777   10.080575    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.851869    0.522209   11.889629    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.177786    1.831660   13.756486    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.874549    0.529271   15.615383    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.194876    1.823229   17.489570    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.917239    0.549662   19.398792    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.608074    1.817228   10.039898    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.607079    4.485309    9.980232    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.277383    3.162354   11.913232    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.894168    3.157181   11.897562    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.568727    1.839325   13.770603    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.571237    4.439013   13.783020    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.257849    3.135917   15.632502    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.883880    3.131819   15.611301    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.589498    1.830899   17.480425    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.581378    4.458260   17.447912    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.279683    3.158525   19.248759    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.955591    3.179328   19.347113    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.989866    4.445724   10.071079    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.914087    7.079059   10.062522    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.628178    5.741964   11.899779    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.261656    5.747828   11.929776    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.949898    4.454112   13.785872    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.934400    7.064742   13.763513    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.643749    5.763553   15.640903    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.260408    5.772443   15.607181    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.956598    4.444568   17.445633    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.970790    7.094002   17.470150    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.644890    5.750761   19.202629    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.303881    5.824329   19.347617    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.239000    4.426141    9.966655    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.169924    7.085295   10.036295    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.873399    5.730766   11.905046    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.189109    4.458009   13.778272    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.185204    7.059900   13.773665    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.873615    5.765667   15.613214    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.177898    4.432082   17.455571    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.166152    7.080952   17.467193    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.806715    5.713319   19.327359    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.533638    7.071432   10.131669    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.575570    7.067740   13.761612    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.556437    7.087119   17.475173    ( 0.0000,  0.0000,  0.0000)
  54 Cl     1.919062    1.246898   21.202645    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.596663    2.217699   20.937111    ( 0.0000,  0.0000,  0.0000)
  56 Cl     4.572749    5.659776   21.345421    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.962784    4.517676   20.764785    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.952636    7.854103   21.351623    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.179010    6.848862   20.803893    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.170706    3.494908   21.361849    ( 0.0000,  0.0000,  0.0000)
  61 Cl     0.742695    0.537669    8.439457    ( 0.0000,  0.0000,  0.0000)
  62 Cl     4.005040   -0.225739    4.809699    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.245993    3.006900    8.409192    ( 0.0000,  0.0000,  0.0000)
  64 Cl    -1.345713    2.998583    8.203642    ( 0.0000,  0.0000,  0.0000)
  65 Cl     1.150131    5.737841    8.289651    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.737703    6.158276    8.340845    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.220498    0.913767    5.949863    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:37:34 -4597.721027  -3.86
iter:   2 17:38:51 -4597.718345  -4.54  -3.13
iter:   3 17:40:08 -4597.713239c -5.67  -3.48
iter:   4 17:41:25 -4597.715732c -5.78  -3.58
iter:   5 17:42:42 -4597.712109c -5.45  -3.59
iter:   6 17:44:00 -4597.713082c -6.07  -3.79
iter:   7 17:45:17 -4597.712970c -6.78  -4.10c
iter:   8 17:46:35 -4597.713030c -6.99  -4.23c
iter:   9 17:47:53 -4597.713076c -6.91  -4.34c
iter:  10 17:49:10 -4597.712719c -7.42c -4.44c

Converged after 10 iterations.

Dipole moment: (-14.673480, -23.271697, -0.332940) |e|*Ang

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

Kinetic:       +552.918006
Potential:     -572.634598
External:        +0.000000
XC:            -4576.929891
Entropy (-ST):   -0.659173
Local:           -0.736650
--------------------------
Free energy:   -4598.042306
Extrapolated:  -4597.712719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.38190    1.89683
  0   345     -0.32977    1.83216
  0   346     -0.24771    1.65547
  0   347     -0.05236    0.81038

  1   344     -0.16274    1.34520
  1   345     -0.08296    0.96110
  1   346     -0.05004    0.79922
  1   347      0.13200    0.19463


Fermi level: -0.09075

No gap

Forces in eV/Ang:
  0 Cu   -0.00019   -0.00123    0.00124
  1 Cu   -0.00521    0.00556    0.00549
  2 Cu   -0.00149    0.00069   -0.00177
  3 Cu    0.00468    0.00216   -0.00293
  4 Cu    0.00161   -0.00229    0.00135
  5 Cu   -0.00044    0.00219    0.00033
  6 Cu    0.00155    0.00743    0.00284
  7 Cu    0.00544    0.00338    0.00162
  8 Cu   -0.00224    0.00101   -0.00516
  9 Cu   -0.00663    0.00186    0.00323
 10 Cu    0.00205    0.00334    0.00301
 11 Cu    0.00691   -0.00751   -0.00824
 12 Cu   -0.01011    0.00217   -0.00248
 13 Cu   -0.00590   -0.00208   -0.00247
 14 Cu    0.00113   -0.00142    0.00519
 15 Cu    0.00390    0.00205    0.00118
 16 Cu    0.00197   -0.00125   -0.00035
 17 Cu    0.00729    0.00638    0.00443
 18 Cu   -0.01162   -0.00106    0.00930
 19 Cu    0.00578    0.00560    0.01085
 20 Cu    0.00215    0.00066    0.00068
 21 Cu    0.00140   -0.00042    0.00150
 22 Cu    0.00641   -0.00169    0.00704
 23 Cu    0.00438    0.00174   -0.00461
 24 Cu    0.00911   -0.00068    0.00282
 25 Cu   -0.00048    0.00412    0.00456
 26 Cu   -0.00134   -0.00064    0.00035
 27 Cu   -0.00240   -0.00254    0.00304
 28 Cu    0.00522   -0.00157   -0.00807
 29 Cu   -0.00012    0.00142   -0.00325
 30 Cu    0.00025    0.00829   -0.00059
 31 Cu   -0.00005   -0.00498    0.00630
 32 Cu    0.00393    0.00052   -0.00559
 33 Cu    0.00523    0.00522    0.00427
 34 Cu    0.00385   -0.00051   -0.00500
 35 Cu   -0.00473   -0.00061   -0.00856
 36 Cu    0.00113   -0.00272   -0.00241
 37 Cu    0.00187   -0.00215   -0.00199
 38 Cu    0.00963   -0.00112    0.00214
 39 Cu   -0.00264    0.00345    0.00770
 40 Cu    0.00366    0.00590   -0.00493
 41 Cu    0.00244   -0.00209   -0.00100
 42 Cu    0.01178    0.00663    0.00352
 43 Cu   -0.00203    0.00030   -0.00164
 44 Cu    0.00199    0.01005    0.00227
 45 Cu   -0.00084    0.00079   -0.00231
 46 Cu    0.00071    0.00063   -0.00487
 47 Cu   -0.00113   -0.00095    0.00310
 48 Cu   -0.00208   -0.00301    0.00527
 49 Cu   -0.00020    0.00401   -0.00010
 50 Cu    0.00292   -0.00797   -0.00747
 51 Cu    0.00066    0.00330   -0.00631
 52 Cu    0.00191    0.00655   -0.00003
 53 Cu   -0.00338   -0.00461    0.00559
 54 Cl   -0.01233   -0.00459    0.00535
 55 Cl   -0.02210    0.00330   -0.00200
 56 Cl   -0.00161   -0.00962    0.00163
 57 Cl    0.00111    0.00166   -0.01366
 58 Cl    0.00379   -0.00094    0.00228
 59 Cl    0.00125    0.00003    0.00663
 60 Cl   -0.00792   -0.00909   -0.00037
 61 Cl   -0.00578   -0.00376   -0.00226
 62 Cl   -0.00242   -0.02550    0.00225
 63 Cl   -0.01100    0.00947    0.00570
 64 Cl    0.01642    0.00966    0.00069
 65 Cl   -0.00537   -0.01157   -0.00091
 66 Cl   -0.01341    0.00149   -0.01183
 67 Cl   -0.00448   -0.00734   -0.00120

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   439.931   439.927   0.4% |
 Symmetrize density:                         0.004     0.004   0.0% |
Forces:                                   2172.740  2172.740   2.2% ||
Hamiltonian:                               670.301     1.265   0.0% |
 Atomic:                                    30.648     7.036   0.0% |
  XC Correction:                            23.613    23.613   0.0% |
 Calculate atomic Hamiltonians:            182.469   182.469   0.2% |
 Communicate:                                3.771     3.771   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.513     0.513   0.0% |
 XC 3D grid:                               451.634    63.667   0.1% |
  VdW-DF integral:                         387.967    14.046   0.0% |
   Convolution:                             25.919    25.919   0.0% |
   FFT:                                     12.762    12.762   0.0% |
   gather:                                 140.704   140.704   0.1% |
   hmm1:                                    16.277    16.277   0.0% |
   hmm2:                                    16.568    16.568   0.0% |
   iFFT:                                    11.967    11.967   0.0% |
   potential:                              142.524     1.160   0.0% |
    collect:                                16.516    16.516   0.0% |
    p1:                                     72.321    72.321   0.1% |
    p2:                                     25.693    25.693   0.0% |
    sum:                                    26.833    26.833   0.0% |
   splines:                                  7.199     7.199   0.0% |
LCAO initialization:                       285.643     0.649   0.0% |
 LCAO eigensolver:                          17.198     0.002   0.0% |
  Blacs Orbital Layouts:                     1.091     0.001   0.0% |
   General diagonalize:                      1.080     1.080   0.0% |
   Redistribute coefs:                       0.006     0.006   0.0% |
   Send coefs to domains:                    0.004     0.004   0.0% |
  Calculate projections:                     0.007     0.007   0.0% |
  Distribute overlap matrix:                15.632     0.001   0.0% |
   Scalapack redistribute:                   0.013     0.013   0.0% |
   blocked summation:                       15.618    15.618   0.0% |
  Potential matrix:                          0.331     0.331   0.0% |
  SparseAtomicCorrection:                    0.013     0.013   0.0% |
  Sum over cells:                            0.122     0.122   0.0% |
 LCAO to grid:                             264.006   264.006   0.3% |
 Set positions (LCAO WFS):                   3.790     0.013   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.647     0.647   0.0% |
  Scalapack redistribute:                    0.016     0.016   0.0% |
  blocked summation:                         2.828     2.828   0.0% |
  mktci:                                     0.279     0.279   0.0% |
PWDescriptor:                                0.761     0.761   0.0% |
Redistribute:                                0.195     0.195   0.0% |
SCF-cycle:                               94571.838  2233.576   2.3% ||
 Davidson:                               74297.964 21167.983  21.4% |--------|
  Apply H:                                6125.645  6013.387   6.1% |-|
   HMM T:                                  112.258   112.258   0.1% |
  Subspace diag:                         11998.420     0.251   0.0% |
   calc_h_matrix:                         8242.518  2124.184   2.2% ||
    Apply H:                              6118.334  5993.728   6.1% |-|
     HMM T:                                124.606   124.606   0.1% |
   diagonalize:                            302.249   302.249   0.3% |
   rotate_psi:                            3453.402  3453.402   3.5% ||
  calc. matrices:                        26238.553 14290.546  14.5% |-----|
   Apply H:                              11948.008 11724.171  11.9% |----|
    HMM T:                                 223.836   223.836   0.2% |
  diagonalize:                            1980.264  1980.264   2.0% ||
  rotate_psi:                             6787.100  6787.100   6.9% |--|
 Density:                                 7081.274     0.082   0.0% |
  Atomic density matrices:                  23.434    23.434   0.0% |
  Mix:                                    3684.385  3684.385   3.7% ||
  Multipole moments:                         1.903     1.903   0.0% |
  Pseudo density:                         3371.470  3371.405   3.4% ||
   Symmetrize density:                       0.065     0.065   0.0% |
 Hamiltonian:                            10501.176    20.829   0.0% |
  Atomic:                                  499.341   111.519   0.1% |
   XC Correction:                          387.822   387.822   0.4% |
  Calculate atomic Hamiltonians:          2979.261  2979.261   3.0% ||
  Communicate:                              70.101    70.101   0.1% |
  Poisson:                                   8.358     8.358   0.0% |
  XC 3D grid:                             6923.287  1018.230   1.0% |
   VdW-DF integral:                       5905.057   229.386   0.2% |
    Convolution:                           422.800   422.800   0.4% |
    FFT:                                   204.663   204.663   0.2% |
    gather:                               1983.585  1983.585   2.0% ||
    hmm1:                                  271.548   271.548   0.3% |
    hmm2:                                  275.912   275.912   0.3% |
    iFFT:                                  195.449   195.449   0.2% |
    potential:                            2321.695    19.347   0.0% |
     collect:                              268.067   268.067   0.3% |
     p1:                                  1186.328  1186.328   1.2% |
     p2:                                   419.043   419.043   0.4% |
     sum:                                  428.909   428.909   0.4% |
    splines:                                 0.019     0.019   0.0% |
 Orthonormalize:                           457.849     0.027   0.0% |
  calc_s_matrix:                            59.970    59.970   0.1% |
  inverse-cholesky:                         13.034    13.034   0.0% |
  projections:                             285.824   285.824   0.3% |
  rotate_psi_s:                             98.995    98.995   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     612.060   612.060   0.6% |
-------------------------------------------------------------------
Total:                                             98753.471 100.0%

Memory usage: 1.39 GiB
Date: Sat Apr  1 17:49:41 2023
