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

User:   thorkong@node030.cluster
Date:   Sat Oct  8 21:58:30 2022
Arch:   x86_64
Pid:    5447
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

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

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

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

Reference energy: -2531597.994586

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 241.34 MiB
  Calculator: 757.84 MiB
    Density: 42.61 MiB
      Arrays: 17.67 MiB
      Localized functions: 18.14 MiB
      Mixer: 6.80 MiB
    Hamiltonian: 12.00 MiB
      Arrays: 11.56 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.44 MiB
    Wavefunctions: 703.23 MiB
      Arrays psit_nG: 328.88 MiB
      Eigensolver: 356.76 MiB
      Projections: 1.62 MiB
      Projectors: 2.09 MiB
      PW-descriptor: 13.88 MiB

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

Number of atoms: 62
Number of atomic orbitals: 914
Number of bands in calculation: 394
Number of valence electrons: 650
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                              
                                              
                                              
                                              
                           Cl       Cl        
                                              
           Cl      Cl                         
                        Cu    Cu     Cu       
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
               Cu     Cu     Cu               
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu    CCu                   
       Cu     Cu              Cu     Cu       
                   CCu    Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
               Cu     Cu     Cu               
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu    Cu                        
                         Cl      Cl           
                                              
        Cl       Cl                           
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.856456   -0.033548   10.004442    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.201620    2.271609    9.924706    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269556   -0.023160   10.061154    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.599427    2.253458    9.911443    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.891239    3.005584   12.131495    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584744    0.761214   12.149064    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510005    3.007347   12.129795    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203646    0.755582   12.093565    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509082    1.507301   14.259643    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.816393    3.774829   14.269161    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.901964    1.508659   14.276017    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206367    3.774516   14.280859    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894063   -0.005794   16.419171    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204436    2.268961   16.415251    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279735   -0.007372   16.411991    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582095    2.263682   16.411231    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888384    3.022672   18.576148    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594804    0.746831   18.557842    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510739    3.036617   18.554788    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.191897    0.760738   18.535219    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.540712    1.512318   20.602183    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.819191    3.772408   20.760451    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.886040    1.500041   20.756788    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.201049    3.765449   20.774500    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.480165    4.531724   10.082422    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.917638    4.546073   10.070797    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.199876    5.289765   12.189854    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.828766    5.283103   12.149414    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126705    6.049628   14.265248    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515239    6.046430   14.284929    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511705    4.536520   16.424587    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898073    4.533691   16.415160    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.215786    5.277725   18.574739    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817072    5.288302   18.591230    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.164390    6.077428   20.680633    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.502426    6.041013   20.781568    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.518363    0.002832    9.903683    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.819887    2.278368    9.910637    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132385    3.021176   12.108587    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.805062    0.766059   12.109732    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.122625    1.510195   14.269150    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438580    3.780145   14.273273    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505597   -0.002576   16.399496    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814417    2.269318   16.403589    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.129529    3.038361   18.553299    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.820995    0.754053   18.494528    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.103559    1.498008   20.614181    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.421426    3.790533   20.773793    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.134949    4.543756    9.928358    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.426040    5.296945   12.126911    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741054    6.051292   14.272293    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118779    4.535207   16.408506    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436005    5.282559   18.535625    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.751392    6.066814   20.623596    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.616078    1.893667   23.165510    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.404868    4.150343    7.519758    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.748719    5.003559   23.173711    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.273072    1.039229    7.511585    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.839848    4.032183    7.526380    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.183158    2.011987   23.158988    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.129498    5.392401   23.171892    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.891245    0.651825    7.513698    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:03:53 -4711.560882
iter:   2 22:04:43 -4732.685459  +1.11  -0.76
iter:   3 22:05:34 -4550.649554  +0.77  -0.82
iter:   4 22:06:24 -4419.631349  -0.82  -0.99
iter:   5 22:07:10 -4386.329231  -1.02  -1.37
iter:   6 22:07:56 -4391.457156  -1.75  -1.46
iter:   7 22:08:43 -4380.576116  -2.29  -1.40
iter:   8 22:09:29 -4380.376883  -2.69  -1.57
iter:   9 22:10:23 -4384.024564  -2.06  -1.62
iter:  10 22:11:09 -4382.846677  -2.70  -1.56
iter:  11 22:11:56 -4382.109035  -2.35  -1.63
iter:  12 22:12:49 -4380.558153  -2.56  -1.61
iter:  13 22:13:39 -4380.315858  -2.40  -1.83
iter:  14 22:14:25 -4381.156660  -3.38  -2.01
iter:  15 22:15:23 -4380.528776  -4.17  -1.93
iter:  16 22:16:19 -4379.168835  -2.87  -1.99
iter:  17 22:17:05 -4378.743033  -2.96  -2.15
iter:  18 22:17:52 -4378.852033  -3.51  -2.37
iter:  19 22:18:52 -4378.780131c -3.63  -2.39
iter:  20 22:19:39 -4378.837366c -3.61  -2.51
iter:  21 22:20:25 -4378.716173c -3.34  -2.48
iter:  22 22:21:12 -4378.699774c -4.12  -2.60
iter:  23 22:21:58 -4378.665206c -4.47  -2.72
iter:  24 22:22:55 -4378.629991c -4.38  -2.82
iter:  25 22:23:54 -4378.637260c -4.85  -3.14
iter:  26 22:24:40 -4378.632320c -4.85  -3.11
iter:  27 22:25:25 -4378.630511c -5.44  -3.22
iter:  28 22:26:11 -4378.633833c -5.10  -3.24
iter:  29 22:27:07 -4378.631024c -6.09  -3.46
iter:  30 22:27:54 -4378.629653c -5.98  -3.60
iter:  31 22:28:46 -4378.630224c -6.35  -3.76
iter:  32 22:29:46 -4378.630354c -6.12  -3.84
iter:  33 22:30:39 -4378.629691c -6.57  -4.10c
iter:  34 22:31:27 -4378.629929c -7.24  -4.23c
iter:  35 22:32:22 -4378.630098c -7.01  -4.25c
iter:  36 22:33:28 -4378.630037c -7.49c -4.42c

Converged after 36 iterations.

Dipole moment: (14.961140, -4.004032, -0.000711) |e|*Ang

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

Kinetic:       +391.705194
Potential:     -441.126836
External:        +0.000000
XC:            -4328.135373
Entropy (-ST):   -0.673602
Local:           -0.736221
--------------------------
Free energy:   -4378.966838
Extrapolated:  -4378.630037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.65800    0.99278
  0   324     -0.59916    0.70735
  0   325     -0.54189    0.47169
  0   326     -0.51311    0.37590

  1   323     -0.95898    1.90472
  1   324     -0.92924    1.87381
  1   325     -0.87121    1.78521
  1   326     -0.83102    1.69514


Fermi level: -0.65945

No gap

Forces in eV/Ang:
  0 Cu    0.31709    0.21407   -0.80008
  1 Cu   -0.03764   -0.26594   -0.47475
  2 Cu   -0.02163    0.36222   -0.92088
  3 Cu   -0.10577    0.05816   -0.65407
  4 Cu    0.00944   -0.02717   -0.16211
  5 Cu    0.06353    0.01223   -0.18760
  6 Cu   -0.01385   -0.03864   -0.16335
  7 Cu   -0.01089   -0.00865   -0.06692
  8 Cu   -0.00554    0.00947   -0.00992
  9 Cu    0.01412    0.00179   -0.02991
 10 Cu   -0.01026    0.01239    0.00167
 11 Cu   -0.00726   -0.00065    0.00767
 12 Cu   -0.01467    0.00450   -0.00956
 13 Cu   -0.01472   -0.00146    0.03183
 14 Cu   -0.00531    0.00970    0.01443
 15 Cu    0.00165    0.00332    0.03659
 16 Cu    0.00015   -0.01092    0.18245
 17 Cu    0.03746   -0.01761    0.15851
 18 Cu    0.01397    0.03819    0.16336
 19 Cu   -0.02487   -0.03743    0.16232
 20 Cu   -0.33832    0.14265    0.99090
 21 Cu    0.03768    0.26531    0.47393
 22 Cu    0.02291    0.09544    0.69253
 23 Cu   -0.06939    0.02400    0.60755
 24 Cu    0.34000   -0.14406   -0.99250
 25 Cu   -0.34620   -0.18636   -0.94758
 26 Cu    0.01066   -0.00440   -0.22723
 27 Cu    0.02557    0.03742   -0.16213
 28 Cu    0.01458   -0.00452    0.01164
 29 Cu   -0.00393   -0.00483    0.01270
 30 Cu    0.00536   -0.00929    0.01248
 31 Cu   -0.01452   -0.00960    0.05813
 32 Cu    0.03826   -0.00066    0.12297
 33 Cu    0.01103    0.00861    0.06718
 34 Cu   -0.31662   -0.21364    0.79915
 35 Cu    0.21953   -0.08614    0.42453
 36 Cu   -0.21974    0.08636   -0.42512
 37 Cu    0.06898   -0.02357   -0.60793
 38 Cu   -0.00021    0.01091   -0.18262
 39 Cu   -0.03860    0.00099   -0.12241
 40 Cu    0.01469    0.00929   -0.05577
 41 Cu   -0.00139   -0.00314   -0.03465
 42 Cu    0.00324    0.00464   -0.01103
 43 Cu    0.00711    0.00102   -0.00608
 44 Cu   -0.00965    0.02677    0.16214
 45 Cu   -0.01082    0.00466    0.22830
 46 Cu    0.34382    0.18489    0.94484
 47 Cu    0.10615   -0.05875    0.65353
 48 Cu   -0.02354   -0.09496   -0.69260
 49 Cu   -0.03796    0.01792   -0.15857
 50 Cu    0.00541   -0.01016   -0.01233
 51 Cu    0.01003   -0.01238   -0.00002
 52 Cu   -0.06357   -0.01163    0.18772
 53 Cu    0.02166   -0.35976    0.91854
 54 Cl    0.39898    0.03968   -1.95354
 55 Cl   -0.40100   -0.03953    1.95948
 56 Cl    0.20851    0.33226   -1.97602
 57 Cl   -0.20995   -0.33414    1.98101
 58 Cl    0.36888    0.22451    1.97482
 59 Cl   -0.36699   -0.22290   -1.96994
 60 Cl   -0.30100   -0.15959   -2.03770
 61 Cl    0.30333    0.15988    2.04014

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.887111   -0.012852    9.927093    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.197981    2.245899    9.878809    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.267464    0.011858    9.972126    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.589202    2.259081    9.848210    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892152    3.002958   12.115823    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.590886    0.762396   12.130928    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508666    3.003611   12.114003    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202593    0.754745   12.087095    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508547    1.508217   14.258684    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817758    3.775002   14.266269    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.900972    1.509857   14.276179    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205666    3.774454   14.281601    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.892645   -0.005359   16.418246    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203013    2.268820   16.418328    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279221   -0.006434   16.413386    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582255    2.264002   16.414769    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888398    3.021616   18.593787    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.598426    0.745128   18.573166    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512089    3.040309   18.570581    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.189493    0.757120   18.550911    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.508005    1.526109   20.697980    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.822833    3.798058   20.806269    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.888255    1.509268   20.823739    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.194341    3.767769   20.833236    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.513035    4.517797    9.986470    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.884168    4.528057    9.979188    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200906    5.289340   12.167886    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.831238    5.286720   12.133740    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128114    6.049191   14.266373    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514859    6.045963   14.286157    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.512223    4.535622   16.425793    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896669    4.532763   16.420780    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.219485    5.277661   18.586627    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818139    5.289135   18.597724    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133781    6.056774   20.757892    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.523650    6.032685   20.822611    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.497120    0.011181    9.862584    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.826556    2.276089    9.851864    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132364    3.022231   12.090932    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.801330    0.766155   12.097898    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124045    1.511093   14.263759    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438446    3.779842   14.269924    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505910   -0.002128   16.398429    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815104    2.269417   16.403001    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.128596    3.040949   18.568974    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.819949    0.754503   18.516600    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.136798    1.515883   20.705525    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.431688    3.784853   20.836974    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.132673    4.534575    9.861400    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.422370    5.298678   12.111581    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741577    6.050310   14.271101    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119749    4.534011   16.408504    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.429859    5.281434   18.553773    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.753486    6.032034   20.712397    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.654650    1.897503   22.976648    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.366101    4.146522    7.709194    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.768877    5.035681   22.982676    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.252775    1.006925    7.703102    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.875510    4.053888    7.717299    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.147679    1.990438   22.968540    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.100398    5.376972   22.974894    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.920570    0.667281    7.710932    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:34:51 -4587.075784  -0.53
iter:   2 22:35:37 -4548.179374  +0.52  -0.90
iter:   3 22:36:24 -4438.021041  +0.15  -1.03
iter:   4 22:37:12 -4407.148163  -1.41  -1.42
iter:   5 22:37:59 -4395.339190  -1.61  -1.61
iter:   6 22:38:47 -4385.718349  -2.11  -1.73
iter:   7 22:39:35 -4385.012355  -2.87  -1.86
iter:   8 22:40:23 -4401.018944  -1.74  -1.93
iter:   9 22:41:11 -4384.057600  -2.39  -1.56
iter:  10 22:42:00 -4382.880998  -2.46  -2.22
iter:  11 22:42:52 -4382.844383  -3.64  -2.43
iter:  12 22:43:39 -4382.715585c -3.54  -2.46
iter:  13 22:44:36 -4382.757502c -3.78  -2.63
iter:  14 22:45:37 -4382.646827c -3.33  -2.62
iter:  15 22:46:28 -4382.640210c -4.31  -2.76
iter:  16 22:47:15 -4382.629229c -3.98  -2.84
iter:  17 22:48:16 -4382.624666c -4.85  -3.11
iter:  18 22:49:18 -4382.625852c -4.60  -3.22
iter:  19 22:50:13 -4382.623758c -4.60  -3.25
iter:  20 22:51:14 -4382.623926c -5.23  -3.54
iter:  21 22:52:03 -4382.622853c -5.21  -3.66
iter:  22 22:53:03 -4382.622466c -5.87  -3.75
iter:  23 22:53:52 -4382.622457c -5.96  -3.85
iter:  24 22:54:39 -4382.622362c -6.39  -3.93
iter:  25 22:55:25 -4382.622298c -6.37  -4.05c
iter:  26 22:56:26 -4382.622284c -6.95  -4.23c
iter:  27 22:57:23 -4382.622209c -6.69  -4.35c
iter:  28 22:58:20 -4382.622214c -7.72c -4.63c

Converged after 28 iterations.

Dipole moment: (16.471936, -6.622663, -0.001736) |e|*Ang

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

Kinetic:       +401.354362
Potential:     -449.882103
External:        +0.000000
XC:            -4332.996047
Entropy (-ST):   -0.522914
Local:           -0.836969
--------------------------
Free energy:   -4382.883671
Extrapolated:  -4382.622214

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.24794    0.91156
  0   324     -0.19755    0.67196
  0   325     -0.13620    0.43007
  0   326     -0.09629    0.31052

  1   323     -0.77555    1.98787
  1   324     -0.71091    1.97697
  1   325     -0.50364    1.83052
  1   326     -0.42751    1.66912


Fermi level: -0.26568

No gap

Forces in eV/Ang:
  0 Cu    0.09344    0.07446   -0.38576
  1 Cu   -0.00317   -0.06492   -0.21654
  2 Cu   -0.01319    0.06571   -0.49281
  3 Cu   -0.03817    0.02210   -0.35687
  4 Cu    0.01179    0.03308   -0.24618
  5 Cu    0.01897   -0.03506   -0.29074
  6 Cu   -0.01437    0.03602   -0.26573
  7 Cu   -0.02028   -0.01249   -0.09782
  8 Cu    0.00059    0.01133   -0.03658
  9 Cu    0.00214    0.00636   -0.07172
 10 Cu   -0.00997    0.00915   -0.02982
 11 Cu   -0.00405    0.01101   -0.04605
 12 Cu   -0.00604    0.00551    0.02779
 13 Cu   -0.00243   -0.00600    0.07004
 14 Cu   -0.01492    0.01355    0.05813
 15 Cu   -0.00692   -0.00036    0.05887
 16 Cu    0.00545   -0.00655    0.21584
 17 Cu   -0.01931    0.01394    0.24558
 18 Cu    0.01454   -0.03585    0.26667
 19 Cu    0.03232   -0.03021    0.28509
 20 Cu   -0.06926    0.02366    0.53901
 21 Cu    0.00325    0.06537    0.21750
 22 Cu    0.02657    0.02317    0.39369
 23 Cu    0.01986    0.04488    0.34976
 24 Cu    0.06799   -0.02314   -0.53526
 25 Cu   -0.06396   -0.03533   -0.50514
 26 Cu    0.01043   -0.00925   -0.46767
 27 Cu   -0.03240    0.02997   -0.28425
 28 Cu    0.00579   -0.00568   -0.02930
 29 Cu   -0.00937   -0.00671   -0.05581
 30 Cu   -0.00053   -0.01095    0.03527
 31 Cu   -0.01192    0.00113    0.07971
 32 Cu   -0.02043    0.03167    0.22427
 33 Cu    0.01998    0.01239    0.09919
 34 Cu   -0.09442   -0.07500    0.38768
 35 Cu    0.05803   -0.01723    0.17699
 36 Cu   -0.05740    0.01703   -0.17581
 37 Cu   -0.01956   -0.04436   -0.34778
 38 Cu   -0.00549    0.00657   -0.21459
 39 Cu    0.02073   -0.03153   -0.22315
 40 Cu    0.01211   -0.00120   -0.08118
 41 Cu    0.00710    0.00050   -0.06039
 42 Cu    0.00918    0.00668    0.05417
 43 Cu    0.00402   -0.01066    0.04434
 44 Cu   -0.01229   -0.03301    0.24692
 45 Cu   -0.01066    0.00935    0.46796
 46 Cu    0.06473    0.03576    0.50816
 47 Cu    0.03769   -0.02216    0.35898
 48 Cu   -0.02702   -0.02348   -0.39123
 49 Cu    0.01916   -0.01433   -0.24486
 50 Cu    0.01512   -0.01387   -0.05966
 51 Cu    0.00971   -0.00910    0.02825
 52 Cu   -0.01937    0.03527    0.29144
 53 Cu    0.01317   -0.06666    0.49572
 54 Cl    0.31607    0.03719   -1.52078
 55 Cl   -0.31348   -0.03889    1.52047
 56 Cl    0.16314    0.26120   -1.54136
 57 Cl   -0.16410   -0.25829    1.54096
 58 Cl    0.27781    0.16804    1.50843
 59 Cl   -0.28125   -0.16914   -1.50960
 60 Cl   -0.28992   -0.15357   -1.56642
 61 Cl    0.29130    0.15325    1.56690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.917766    0.007844    9.849744    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194342    2.220189    9.832912    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.265373    0.046877    9.883098    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.578977    2.264703    9.784977    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.893065    3.000332   12.100151    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.597028    0.763578   12.112791    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.507328    2.999875   12.098211    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201540    0.753909   12.080626    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508011    1.509132   14.257724    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819123    3.775174   14.263378    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.899980    1.511054   14.276341    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204964    3.774391   14.282342    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891226   -0.004924   16.417322    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201589    2.268679   16.421405    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.278707   -0.005496   16.414781    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582415    2.264323   16.418306    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888412    3.020560   18.611426    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.602047    0.743426   18.588490    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.513440    3.044001   18.586374    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.187088    0.753501   18.566604    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.475297    1.539900   20.793777    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.826476    3.823707   20.852086    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.890469    1.518495   20.890691    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.187632    3.770090   20.891971    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.545905    4.503870    9.890518    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.850699    4.510041    9.887579    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201936    5.288914   12.145918    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.833711    5.290337   12.118066    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129523    6.048754   14.267498    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514480    6.045496   14.287385    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.512741    4.534723   16.426999    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895265    4.531836   16.426400    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.223184    5.277597   18.598516    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819205    5.289968   18.604219    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.103171    6.036121   20.835152    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.544874    6.024357   20.863653    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.475876    0.019529    9.821485    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.833225    2.273810    9.793091    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132344    3.023286   12.073277    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.797598    0.766251   12.086064    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125466    1.511991   14.258367    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438312    3.779539   14.266574    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506223   -0.001679   16.397363    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815791    2.269515   16.402413    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127663    3.043538   18.584649    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.818904    0.754953   18.538671    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.170037    1.533757   20.796870    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.441951    3.779174   20.900155    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.130398    4.525394    9.794441    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.418700    5.300411   12.096251    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742100    6.049328   14.269909    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120718    4.532814   16.408503    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.423713    5.280310   18.571920    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.755581    5.997254   20.801198    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.693222    1.901339   22.787787    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.327333    4.142700    7.898630    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.789035    5.067802   22.791641    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.232478    0.974621    7.894620    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.911173    4.075593    7.908217    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.112199    1.968889   22.778092    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.071298    5.361544   22.777896    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.949896    0.682738    7.908165    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:59:32 -4558.977898  -0.50
iter:   2 23:00:19 -4500.705947  +0.37  -0.94
iter:   3 23:01:05 -4419.813727  -0.12  -1.10
iter:   4 23:01:52 -4396.654555  -1.67  -1.50
iter:   5 23:02:38 -4389.560584  -2.00  -1.79
iter:   6 23:03:24 -4385.997450  -2.64  -1.91
iter:   7 23:04:17 -4385.512474  -3.10  -2.01
iter:   8 23:05:14 -4386.461493  -1.75  -2.08
iter:   9 23:06:01 -4384.708699  -3.18  -2.11
iter:  10 23:06:48 -4384.435341  -3.33  -2.30
iter:  11 23:07:39 -4384.102593  -2.95  -2.38
iter:  12 23:08:17 -4383.965183  -3.50  -2.64
iter:  13 23:09:12 -4383.948839c -4.23  -2.92
iter:  14 23:09:55 -4383.950953c -4.09  -2.98
iter:  15 23:10:34 -4383.948959c -4.24  -3.04
iter:  16 23:11:17 -4383.945032c -5.43  -3.21
iter:  17 23:12:02 -4383.942053c -4.43  -3.27
iter:  18 23:12:48 -4383.940720c -5.45  -3.51
iter:  19 23:13:35 -4383.940373c -6.07  -3.76
iter:  20 23:14:23 -4383.940401c -6.37  -3.85
iter:  21 23:15:11 -4383.940356c -5.87  -3.89
iter:  22 23:15:59 -4383.940228c -6.54  -4.17c
iter:  23 23:16:48 -4383.940195c -6.90  -4.26c
iter:  24 23:17:35 -4383.940203c -6.73  -4.35c
iter:  25 23:18:22 -4383.940218c -7.26  -4.56c
iter:  26 23:19:15 -4383.940207c -7.31  -4.69c
iter:  27 23:20:01 -4383.940210c -7.82c -4.74c

Converged after 27 iterations.

Dipole moment: (17.904542, -9.239974, -0.003209) |e|*Ang

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

Kinetic:       +443.664182
Potential:     -484.348767
External:        +0.000000
XC:            -4342.149028
Entropy (-ST):   -0.509526
Local:           -0.851834
--------------------------
Free energy:   -4384.194972
Extrapolated:  -4383.940210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.31267    0.97605
  0   324      0.36167    0.73736
  0   325      0.43239    0.44709
  0   326      0.47877    0.30661

  1   323     -0.23006    1.99082
  1   324     -0.15067    1.97981
  1   325      0.07309    1.82553
  1   326      0.17258    1.58922


Fermi level: 0.30788

No gap

Forces in eV/Ang:
  0 Cu   -0.39922   -0.23547    0.54350
  1 Cu    0.06283    0.30613    0.31002
  2 Cu    0.00669   -0.64337    0.90600
  3 Cu    0.06918   -0.03891    0.19955
  4 Cu    0.01538    0.07825   -0.30125
  5 Cu   -0.01972   -0.07014   -0.35782
  6 Cu   -0.01479    0.08845   -0.33532
  7 Cu   -0.02394   -0.01372   -0.11323
  8 Cu    0.00610    0.01169   -0.05698
  9 Cu   -0.00989    0.01059   -0.10668
 10 Cu   -0.00919    0.00438   -0.05311
 11 Cu   -0.00126    0.02083   -0.08931
 12 Cu    0.00301    0.00582    0.06057
 13 Cu    0.01009   -0.01048    0.10530
 14 Cu   -0.02336    0.01595    0.09789
 15 Cu   -0.01473   -0.00430    0.07779
 16 Cu    0.00887   -0.00183    0.23385
 17 Cu   -0.06451    0.03503    0.30144
 18 Cu    0.01448   -0.08812    0.33559
 19 Cu    0.07452   -0.02156    0.36290
 20 Cu    0.59380   -0.26979   -1.01943
 21 Cu   -0.06227   -0.30427   -0.30751
 22 Cu    0.02981   -0.09093   -0.17311
 23 Cu    0.16971    0.06808   -0.17115
 24 Cu   -0.60276    0.27420    1.03921
 25 Cu    0.60399    0.33268    1.01847
 26 Cu    0.00914   -0.00801   -0.61397
 27 Cu   -0.07525    0.02166   -0.36280
 28 Cu   -0.00323   -0.00579   -0.06211
 29 Cu   -0.01390   -0.00802   -0.11329
 30 Cu   -0.00608   -0.01148    0.05529
 31 Cu   -0.00809    0.01289    0.10103
 32 Cu   -0.06378    0.05577    0.29470
 33 Cu    0.02354    0.01370    0.11297
 34 Cu    0.39631    0.23343   -0.53892
 35 Cu   -0.23268    0.10581   -0.30083
 36 Cu    0.23428   -0.10637    0.30274
 37 Cu   -0.16978   -0.06827    0.17407
 38 Cu   -0.00903    0.00180   -0.23310
 39 Cu    0.06407   -0.05605   -0.29455
 40 Cu    0.00811   -0.01252   -0.10233
 41 Cu    0.01457    0.00425   -0.07901
 42 Cu    0.01437    0.00830    0.11208
 43 Cu    0.00124   -0.02109    0.08825
 44 Cu   -0.01540   -0.07781    0.30101
 45 Cu   -0.00955    0.00791    0.61288
 46 Cu   -0.59526   -0.32735   -0.99594
 47 Cu   -0.06962    0.03906   -0.19660
 48 Cu   -0.02949    0.09100    0.17614
 49 Cu    0.06495   -0.03537   -0.30157
 50 Cu    0.02305   -0.01577   -0.09901
 51 Cu    0.00921   -0.00433    0.05181
 52 Cu    0.01943    0.06967    0.35778
 53 Cu   -0.00674    0.63403   -0.88724
 54 Cl   -0.16904    0.19940    0.36700
 55 Cl    0.17788   -0.20309   -0.38977
 56 Cl    0.10817   -0.19701    0.20826
 57 Cl   -0.10804    0.20650   -0.23032
 58 Cl   -0.19495   -0.10325   -0.39346
 59 Cl    0.18466    0.09783    0.36740
 60 Cl   -0.37678   -0.19572   -0.14900
 61 Cl    0.37732    0.19521    0.13863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884779   -0.011752    9.896551    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.199471    2.245602    9.859706    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.266009   -0.005518    9.958998    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584955    2.261348    9.804020    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894224    3.006617   12.077326    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.595152    0.758007   12.085655    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.506238    3.007021   12.072717    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.199716    0.752876   12.072077    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508519    1.510002   14.253301    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818273    3.775997   14.255153    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.899311    1.511335   14.272161    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204903    3.776031   14.275288    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891538   -0.004490   16.422128    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202457    2.267863   16.429511    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276900   -0.004293   16.422395    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581249    2.263968   16.424227    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889108    3.020473   18.628851    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596787    0.746268   18.611347    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.514505    3.036883   18.611889    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.193069    0.752001   18.594269    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.523677    1.517976   20.708607    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.821391    3.798444   20.825493    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.892692    1.510862   20.873527    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.201319    3.775313   20.875399    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.496813    4.526148    9.977250    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.899919    4.537129    9.972450    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202599    5.288308   12.098869    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.827669    5.291846   12.090407    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129194    6.048323   14.262560    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513408    6.044890   14.278423    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.512236    4.533869   16.431277    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894705    4.532898   16.434035    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.217978    5.281980   18.621028    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.820997    5.290999   18.612745    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.135928    6.055555   20.788709    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.525468    6.033111   20.837839    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.495408    0.010731    9.847452    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.819536    2.268570    9.809895    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131636    3.023371   12.055911    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.802828    0.761844   12.063562    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126027    1.510960   14.250618    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439463    3.779888   14.260547    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507335   -0.001051   16.406222    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815852    2.267854   16.409376    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126503    3.037289   18.607454    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.818209    0.755550   18.585630    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.121515    1.507096   20.713782    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435936    3.782544   20.881347    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.128203    4.533030    9.811844    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.423997    5.297540   12.073383    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743882    6.048142   14.262196    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121390    4.532538   16.412572    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425566    5.285842   18.599053    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.754940    6.048903   20.726783    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.677891    1.916795   22.826676    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.343370    4.126954    7.857922    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.796456    5.050617   22.818179    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.225074    0.992561    7.866324    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.893961    4.066328    7.867141    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.128592    1.977721   22.817097    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.043258    5.346994   22.776693    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.977967    0.697246    7.908542    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:21:12 -4389.187421  -1.28
iter:   2 23:22:07 -4386.324282  -2.44  -1.91
iter:   3 23:23:04 -4385.278455  -1.84  -2.05
iter:   4 23:24:08 -4384.990529  -2.77  -2.27
iter:   5 23:25:10 -4384.632515  -3.60  -2.35
iter:   6 23:26:02 -4384.591820  -2.58  -2.50
iter:   7 23:26:47 -4384.480686c -3.66  -2.92
iter:   8 23:27:32 -4384.465734c -3.62  -2.94
iter:   9 23:28:17 -4384.466997c -4.44  -3.04
iter:  10 23:29:16 -4384.464603c -4.49  -3.21
iter:  11 23:30:17 -4384.463517c -4.60  -3.24
iter:  12 23:31:07 -4384.456655c -5.11  -3.24
iter:  13 23:31:53 -4384.456415c -4.87  -3.49
iter:  14 23:32:37 -4384.455893c -6.07  -3.85
iter:  15 23:33:32 -4384.455603c -5.63  -3.93
iter:  16 23:34:17 -4384.455652c -6.50  -4.05c
iter:  17 23:35:16 -4384.455648c -6.95  -4.12c
iter:  18 23:36:05 -4384.455631c -7.61c -4.15c

Converged after 18 iterations.

Dipole moment: (16.045954, -5.822988, 0.001595) |e|*Ang

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

Kinetic:       +427.299734
Potential:     -471.125321
External:        +0.000000
XC:            -4339.451426
Entropy (-ST):   -0.515908
Local:           -0.920663
--------------------------
Free energy:   -4384.713585
Extrapolated:  -4384.455631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.12528    1.01937
  0   324      0.17580    0.77086
  0   325      0.26474    0.40982
  0   326      0.30171    0.30230

  1   323     -0.41032    1.99096
  1   324     -0.32981    1.97989
  1   325     -0.11056    1.83321
  1   326     -0.01973    1.63180


Fermi level: 0.12915

No gap

Forces in eV/Ang:
  0 Cu   -0.06398   -0.03248    0.10040
  1 Cu    0.00163    0.05603    0.07463
  2 Cu   -0.00711   -0.01657   -0.03817
  3 Cu   -0.00043    0.01584   -0.05593
  4 Cu   -0.01463   -0.02670   -0.11386
  5 Cu    0.01342    0.02562   -0.14157
  6 Cu    0.01493   -0.03273   -0.11921
  7 Cu    0.00465    0.00161   -0.03443
  8 Cu    0.01296    0.01183   -0.05836
  9 Cu   -0.00391    0.00371   -0.09115
 10 Cu   -0.01398    0.00881   -0.05422
 11 Cu   -0.00173    0.02231   -0.08839
 12 Cu   -0.00340    0.01082    0.06210
 13 Cu    0.00356   -0.00366    0.09183
 14 Cu   -0.02357    0.01407    0.09678
 15 Cu   -0.00728   -0.00061    0.06765
 16 Cu    0.00720    0.00088    0.15272
 17 Cu    0.03530    0.00252    0.11977
 18 Cu   -0.01514    0.03163    0.12209
 19 Cu   -0.03099   -0.00684    0.13879
 20 Cu   -0.01400    0.01229    0.11054
 21 Cu   -0.00199   -0.05725   -0.07670
 22 Cu    0.01587   -0.00286    0.09246
 23 Cu    0.04475    0.01473    0.07718
 24 Cu    0.01968   -0.01513   -0.12019
 25 Cu   -0.03116   -0.01340   -0.10160
 26 Cu    0.00013    0.00633   -0.13022
 27 Cu    0.03168    0.00743   -0.13597
 28 Cu    0.00326   -0.01077   -0.06113
 29 Cu   -0.02188   -0.00744   -0.10614
 30 Cu   -0.01319   -0.01191    0.05997
 31 Cu   -0.00642    0.00698    0.08795
 32 Cu    0.01341   -0.01944    0.10841
 33 Cu   -0.00456   -0.00151    0.03629
 34 Cu    0.06569    0.03344   -0.10347
 35 Cu   -0.02684    0.03322   -0.08476
 36 Cu    0.02600   -0.03284    0.08271
 37 Cu   -0.04367   -0.01451   -0.08029
 38 Cu   -0.00719   -0.00083   -0.15104
 39 Cu   -0.01440    0.01991   -0.10580
 40 Cu    0.00618   -0.00715   -0.08686
 41 Cu    0.00724    0.00073   -0.06703
 42 Cu    0.02160    0.00740    0.10731
 43 Cu    0.00149   -0.02228    0.08952
 44 Cu    0.01476    0.02559    0.11655
 45 Cu   -0.00004   -0.00595    0.13659
 46 Cu    0.02414    0.00965    0.09056
 47 Cu   -0.00023   -0.01490    0.05258
 48 Cu   -0.01534    0.00192   -0.09578
 49 Cu   -0.03627   -0.00174   -0.11712
 50 Cu    0.02338   -0.01414   -0.09558
 51 Cu    0.01387   -0.00888    0.05511
 52 Cu   -0.01270   -0.02519    0.14417
 53 Cu    0.00659    0.02300    0.02985
 54 Cl    0.09352    0.06318   -0.63760
 55 Cl   -0.09403   -0.06248    0.64424
 56 Cl    0.08870    0.04675   -0.60499
 57 Cl   -0.08855   -0.04723    0.61033
 58 Cl    0.06893    0.04182    0.63132
 59 Cl   -0.06876   -0.04130   -0.62370
 60 Cl   -0.27677   -0.13473   -0.57889
 61 Cl    0.27624    0.13384    0.58021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.863154   -0.023417    9.919101    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.202353    2.262334    9.873791    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.265244   -0.035541    9.986439    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586501    2.261911    9.795642    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.893934    3.007949   12.045996    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.596696    0.756703   12.047958    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.506493    3.008113   12.038926    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.198553    0.752059   12.060953    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509957    1.511983   14.244381    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817658    3.776984   14.239901    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897252    1.512682   14.264105    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204509    3.779289   14.262110    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891066   -0.003046   16.431172    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203037    2.266894   16.444791    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273248   -0.001856   16.437335    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579768    2.263740   16.435787    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.890289    3.020211   18.660453    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.597267    0.748101   18.643162    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.514215    3.035696   18.645965    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.193839    0.749311   18.631435    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.548552    1.506985   20.683066    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.818507    3.781688   20.811339    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.896376    1.507547   20.887676    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.213601    3.781083   20.886350    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.471999    4.537091   10.002971    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.923589    4.550615    9.999730    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203364    5.288351   12.046840    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.826939    5.294597   12.053514    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129639    6.046884   14.253566    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510482    6.043632   14.262331    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510773    4.531897   16.440309    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893323    4.534071   16.449291    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.216464    5.283304   18.650612    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.822148    5.291824   18.624034    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.157558    6.067204   20.766109    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.514611    6.040321   20.822216    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.506273    0.003530    9.862978    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.807342    2.262819    9.798809    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130445    3.023636   12.024505    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.804258    0.760555   12.034244    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127390    1.509785   14.235443    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440938    3.780128   14.249019    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510246    0.000215   16.422391    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816218    2.264592   16.422636    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126801    3.035868   18.639024    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817425    0.755544   18.638218    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.097628    1.493528   20.686683    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434311    3.782064   20.889565    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.124573    4.536271    9.797552    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.423441    5.295768   12.041806    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747499    6.045698   14.247351    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123434    4.531186   16.420674    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.424072    5.287173   18.636995    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.755654    6.079054   20.699574    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.685887    1.934897   22.744565    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.335783    4.108712    7.939497    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.815508    5.051170   22.729630    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.206012    0.992459    7.954234    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.897518    4.069354    7.947634    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.124509    1.974472   22.735948    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.989307    5.319745   22.668976    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.031951    0.724389    8.015848    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:37:27 -4428.272685  -0.92
iter:   2 23:38:16 -4395.720299  -0.88  -1.35
iter:   3 23:39:01 -4385.758431  -2.21  -1.84
iter:   4 23:40:03 -4385.334515  -3.16  -2.31
iter:   5 23:40:48 -4385.299487  -3.00  -2.36
iter:   6 23:41:37 -4384.869213  -2.76  -2.41
iter:   7 23:42:22 -4384.819753  -4.09  -2.80
iter:   8 23:43:22 -4384.807626c -3.76  -2.94
iter:   9 23:44:15 -4384.809532c -4.60  -3.12
iter:  10 23:45:00 -4384.803281c -4.70  -3.21
iter:  11 23:45:45 -4384.802360c -4.91  -3.43
iter:  12 23:46:30 -4384.800130c -5.40  -3.47
iter:  13 23:47:26 -4384.800007c -5.37  -3.62
iter:  14 23:48:26 -4384.799564c -5.57  -3.80
iter:  15 23:49:19 -4384.799509c -6.60  -4.11c
iter:  16 23:50:05 -4384.799460c -6.78  -4.18c
iter:  17 23:51:04 -4384.799541c -6.14  -4.22c
iter:  18 23:52:05 -4384.799546c -7.30  -4.49c
iter:  19 23:52:55 -4384.799531c -7.66c -4.52c

Converged after 19 iterations.

Dipole moment: (15.296021, -3.667564, 0.004311) |e|*Ang

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

Kinetic:       +444.921903
Potential:     -485.333932
External:        +0.000000
XC:            -4343.339814
Entropy (-ST):   -0.517625
Local:           -0.788876
--------------------------
Free energy:   -4385.058343
Extrapolated:  -4384.799531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.26448    1.12571
  0   324      0.31701    0.86461
  0   325      0.43830    0.36923
  0   326      0.45845    0.31237

  1   323     -0.26028    1.99186
  1   324     -0.17195    1.98043
  1   325      0.05426    1.82667
  1   326      0.15134    1.59933


Fermi level: 0.28976

No gap

Forces in eV/Ang:
  0 Cu    0.00291    0.00775    0.13401
  1 Cu   -0.02662    0.02538    0.16341
  2 Cu   -0.00244    0.10153   -0.02296
  3 Cu    0.00254    0.00522    0.03688
  4 Cu   -0.02870   -0.07401    0.06194
  5 Cu    0.01120    0.08388    0.07404
  6 Cu    0.03130   -0.08629    0.07778
  7 Cu    0.02204    0.01387    0.05242
  8 Cu    0.01131    0.00503   -0.03883
  9 Cu   -0.00039    0.00039   -0.06845
 10 Cu   -0.00804    0.00512   -0.04071
 11 Cu   -0.00162    0.00979   -0.07950
 12 Cu   -0.00496    0.00587    0.03990
 13 Cu    0.00066   -0.00046    0.06613
 14 Cu   -0.00928    0.00487    0.07624
 15 Cu   -0.00172    0.00023    0.05044
 16 Cu    0.00718    0.00446    0.04892
 17 Cu    0.07806   -0.01330   -0.05249
 18 Cu   -0.03108    0.08620   -0.07714
 19 Cu   -0.07996    0.02285   -0.07783
 20 Cu   -0.11980    0.06222    0.10155
 21 Cu    0.02624   -0.02553   -0.16506
 22 Cu    0.00883   -0.00431   -0.00727
 23 Cu    0.01186   -0.00952   -0.01581
 24 Cu    0.12642   -0.06555   -0.11605
 25 Cu   -0.15456   -0.08008   -0.10419
 26 Cu   -0.00597    0.00960    0.33118
 27 Cu    0.08004   -0.02331    0.07808
 28 Cu    0.00497   -0.00562   -0.04276
 29 Cu   -0.01206   -0.00014   -0.09057
 30 Cu   -0.01146   -0.00503    0.03567
 31 Cu   -0.00228    0.00359    0.06089
 32 Cu    0.05151   -0.05903   -0.06595
 33 Cu   -0.02225   -0.01393   -0.05438
 34 Cu   -0.00177   -0.00707   -0.13711
 35 Cu    0.01294    0.02769   -0.14811
 36 Cu   -0.01303   -0.02781    0.14639
 37 Cu   -0.01168    0.00929    0.01305
 38 Cu   -0.00738   -0.00441   -0.05018
 39 Cu   -0.05164    0.05945    0.06630
 40 Cu    0.00230   -0.00327   -0.06331
 41 Cu    0.00164   -0.00033   -0.05279
 42 Cu    0.01225    0.00046    0.08771
 43 Cu    0.00138   -0.01003    0.07661
 44 Cu    0.02814    0.07361   -0.06183
 45 Cu    0.00614   -0.00958   -0.32507
 46 Cu    0.14685    0.07578    0.08806
 47 Cu   -0.00246   -0.00496   -0.03964
 48 Cu   -0.00852    0.00429    0.00437
 49 Cu   -0.07887    0.01313    0.05285
 50 Cu    0.00896   -0.00465   -0.07920
 51 Cu    0.00814   -0.00495    0.03792
 52 Cu   -0.01144   -0.08341   -0.07376
 53 Cu    0.00191   -0.09399    0.00963
 54 Cl    0.00463    0.05443   -0.20155
 55 Cl   -0.00783   -0.05257    0.22144
 56 Cl    0.03822   -0.02913   -0.14480
 57 Cl   -0.03817    0.02577    0.16417
 58 Cl   -0.00961   -0.01021    0.22332
 59 Cl    0.01247    0.01214   -0.20170
 60 Cl   -0.20689   -0.07735   -0.09584
 61 Cl    0.20655    0.07665    0.10617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.857038   -0.026135    9.941437    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.200293    2.270147    9.896645    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.264925   -0.034465    9.996145    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.587552    2.262180    9.799776    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.890865    3.000571   12.045622    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.598055    0.765297   12.047558    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509852    2.999405   12.039682    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.200609    0.753360   12.064218    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511439    1.512925   14.238328    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817474    3.777272   14.229107    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895991    1.513489   14.258001    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204244    3.780971   14.250606    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890443   -0.002156   16.437332    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203250    2.266603   16.455303    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271534   -0.000833   16.448807    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579242    2.263697   16.443812    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891344    3.020637   18.672739    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.605500    0.747160   18.644654    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510875    3.044391   18.645307    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.185682    0.751285   18.631332    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.544324    1.509785   20.681101    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.820533    3.773884   20.788325    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.898220    1.505780   20.887952    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.218207    3.781548   20.885091    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.476865    4.533966   10.003573    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.915370    4.546724   10.001672    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202913    5.289322   12.071124    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.835100    5.292574   12.053666    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130256    6.046025   14.247062    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508650    6.043384   14.248988    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509271    4.530960   16.445986    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892776    4.534731   16.459237    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.221496    5.277419   18.650132    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.820061    5.290515   18.620550    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.163763    6.069970   20.743480    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.512617    6.045338   20.800972    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.508283   -0.001509    9.884042    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.802760    2.262327    9.799784    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129364    3.023217   12.012096    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.799209    0.766488   12.034787    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127940    1.509167   14.225211    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441453    3.780160   14.240712    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.512105    0.000504   16.435396    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816452    2.262879   16.433799    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.129803    3.043200   18.639421    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817888    0.754577   18.614668    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.105067    1.496994   20.683228    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.433258    3.781830   20.885146    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.122771    4.538033    9.796978    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.415114    5.296688   12.040371    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749170    6.044701   14.235532    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124705    4.530399   16.426442    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.422683    5.278629   18.637442    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.755907    6.078723   20.688624    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.685948    1.945779   22.713273    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.335510    4.097979    7.972727    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.823827    5.046084   22.701871    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.197693    0.997328    7.983871    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.895089    4.067671    7.981019    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.127079    1.976284   22.704636    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.954391    5.305146   22.639655    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.066848    0.738892    8.046186    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:54:06 -4385.809773  -2.26
iter:   2 23:54:53 -4384.963786  -2.85  -2.30
iter:   3 23:55:48 -4384.945551  -3.88  -2.69
iter:   4 23:56:40 -4384.919080c -4.11  -2.74
iter:   5 23:57:27 -4384.894162c -3.45  -2.82
iter:   6 23:58:32 -4384.880244c -4.33  -3.25
iter:   7 23:59:25 -4384.880381c -4.85  -3.37
iter:   8 00:00:18 -4384.880428c -5.47  -3.54
iter:   9 00:01:04 -4384.879433c -5.34  -3.67
iter:  10 00:01:50 -4384.879575c -5.76  -3.81
iter:  11 00:02:36 -4384.879090c -5.70  -3.80
iter:  12 00:03:21 -4384.878995c -5.83  -3.92
iter:  13 00:04:07 -4384.878802c -5.86  -4.17c
iter:  14 00:04:53 -4384.878807c -6.98  -4.28c
iter:  15 00:05:38 -4384.878811c -6.92  -4.34c
iter:  16 00:06:27 -4384.878769c -6.81  -4.53c
iter:  17 00:07:23 -4384.878769c -8.09c -4.72c

Converged after 17 iterations.

Dipole moment: (14.777652, -3.115422, -0.002563) |e|*Ang

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

Kinetic:       +451.179434
Potential:     -490.273619
External:        +0.000000
XC:            -4344.728644
Entropy (-ST):   -0.516292
Local:           -0.797793
--------------------------
Free energy:   -4385.136915
Extrapolated:  -4384.878769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.30584    1.15158
  0   324      0.35923    0.88633
  0   325      0.48926    0.35639
  0   326      0.49742    0.33309

  1   323     -0.21695    1.99213
  1   324     -0.12902    1.98113
  1   325      0.11059    1.81067
  1   326      0.20927    1.56191


Fermi level: 0.33639

No gap

Forces in eV/Ang:
  0 Cu    0.05487    0.04532    0.06699
  1 Cu   -0.02762   -0.01393    0.14454
  2 Cu   -0.00007    0.00447    0.08362
  3 Cu    0.00034   -0.02080    0.05949
  4 Cu   -0.01647   -0.01287    0.07890
  5 Cu   -0.00879    0.03860    0.09503
  6 Cu    0.01607   -0.01478    0.08465
  7 Cu    0.00252    0.00365    0.08073
  8 Cu    0.00313   -0.00290    0.04058
  9 Cu    0.00594   -0.00561   -0.00095
 10 Cu    0.00256   -0.00081    0.02550
 11 Cu   -0.00174   -0.01725    0.01092
 12 Cu   -0.00490   -0.00474   -0.02675
 13 Cu   -0.00613    0.00552    0.00216
 14 Cu    0.01754   -0.01087   -0.01615
 15 Cu    0.00460    0.00231    0.00554
 16 Cu    0.00525    0.00145    0.01180
 17 Cu    0.02314    0.00666   -0.06899
 18 Cu   -0.01651    0.01549   -0.08589
 19 Cu   -0.02048    0.02700   -0.08832
 20 Cu    0.00573   -0.00845   -0.09452
 21 Cu    0.02782    0.01435   -0.14221
 22 Cu    0.01211   -0.01582   -0.04120
 23 Cu    0.00693    0.00572   -0.04465
 24 Cu   -0.01184    0.01141    0.10413
 25 Cu   -0.00763    0.00026    0.10528
 26 Cu   -0.00301   -0.01355    0.14510
 27 Cu    0.01983   -0.02674    0.08721
 28 Cu    0.00490    0.00496    0.02832
 29 Cu    0.01287    0.01224    0.00576
 30 Cu   -0.00339    0.00269   -0.03870
 31 Cu    0.00251   -0.00602   -0.00178
 32 Cu    0.01346   -0.02351   -0.07839
 33 Cu   -0.00250   -0.00365   -0.08050
 34 Cu   -0.05540   -0.04541   -0.06443
 35 Cu    0.02988    0.00453   -0.12878
 36 Cu   -0.02979   -0.00435    0.13077
 37 Cu   -0.00790   -0.00601    0.04702
 38 Cu   -0.00527   -0.00141   -0.01189
 39 Cu   -0.01333    0.02297    0.07763
 40 Cu   -0.00276    0.00592    0.00306
 41 Cu   -0.00474   -0.00221   -0.00451
 42 Cu   -0.01292   -0.01204   -0.00348
 43 Cu    0.00159    0.01699   -0.00881
 44 Cu    0.01685    0.01367   -0.07983
 45 Cu    0.00270    0.01328   -0.15377
 46 Cu    0.01403    0.00328   -0.09567
 47 Cu    0.00032    0.01996   -0.05732
 48 Cu   -0.01240    0.01662    0.04347
 49 Cu   -0.02228   -0.00657    0.06808
 50 Cu   -0.01810    0.01116    0.01856
 51 Cu   -0.00258    0.00070   -0.02404
 52 Cu    0.00869   -0.03912   -0.09610
 53 Cu    0.00020   -0.01110   -0.07478
 54 Cl   -0.03537    0.04664    0.03567
 55 Cl    0.03841   -0.04791   -0.04664
 56 Cl    0.01170   -0.03169    0.00045
 57 Cl   -0.01172    0.03524   -0.01111
 58 Cl   -0.05547   -0.03899   -0.04578
 59 Cl    0.05185    0.03715    0.03432
 60 Cl   -0.13016   -0.03590   -0.05198
 61 Cl    0.13019    0.03548    0.04536

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.860922   -0.021627    9.961345    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.195783    2.272362    9.926870    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.264703   -0.034624   10.012224    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588087    2.259544    9.809112    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.887235    2.995758   12.054428    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.597496    0.774153   12.058128    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513540    2.993758   12.049585    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201758    0.754357   12.076051    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512623    1.513058   14.240823    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818165    3.776663   14.223492    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895665    1.513809   14.258434    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203876    3.779537   14.246450    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889481   -0.002324   16.436868    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202540    2.267197   16.460991    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272975   -0.001746   16.452354    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579563    2.263988   16.448658    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892587    3.021007   18.681498    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.612210    0.747828   18.637732    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507129    3.050115   18.635309    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.179449    0.755662   18.621480    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.544223    1.509426   20.667251    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.825054    3.771716   20.758339    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.900869    1.502737   20.883375    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.221782    3.782832   20.879244    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.476418    4.534583   10.018150    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.911686    4.545608   10.017144    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202340    5.287870   12.097665    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.841253    5.288224   12.063422    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131213    6.046236   14.247629    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.509431    6.044883   14.243136    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508041    4.530800   16.443633    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892818    4.534256   16.464102    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.225348    5.271747   18.640990    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818904    5.289517   18.608693    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.159857    6.065478   20.723782    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.515322    6.048470   20.773416    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.505585   -0.004620    9.911783    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.799075    2.260995    9.805817    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128108    3.022855   12.003304    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.795355    0.772109   12.043883    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127859    1.509644   14.220432    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441107    3.779879   14.235912    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511323   -0.000952   16.441454    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816784    2.264264   16.438138    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.133463    3.048092   18.630532    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.818423    0.755998   18.587279    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.109267    1.498399   20.668410    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432805    3.784375   20.875962    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.120105    4.541172    9.801718    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.408476    5.296036   12.047223    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747632    6.045663   14.232209    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125030    4.530070   16.426098    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.423226    5.269725   18.626779    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.756114    6.078313   20.673225    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.682123    1.957547   22.697995    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.339687    4.086094    7.987256    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.829992    5.040145   22.683220    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.191528    1.003690    8.001776    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.887138    4.062046    7.995535    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.134565    1.981700   22.689362    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.918681    5.292474   22.612944    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.102548    0.751456    8.072356    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:08:42 -4385.480210  -2.33
iter:   2 00:09:37 -4384.996391  -3.05  -2.40
iter:   3 00:10:38 -4384.963290  -4.06  -2.72
iter:   4 00:11:29 -4384.943897c -3.32  -2.80
iter:   5 00:12:32 -4384.935038c -4.53  -3.22
iter:   6 00:13:18 -4384.931131c -5.15  -3.34
iter:   7 00:14:04 -4384.930631c -5.45  -3.48
iter:   8 00:14:51 -4384.930477c -6.25  -3.58
iter:   9 00:15:40 -4384.930582c -5.52  -3.66
iter:  10 00:16:36 -4384.930245c -5.78  -3.94
iter:  11 00:17:23 -4384.930329c -5.88  -4.13c
iter:  12 00:18:09 -4384.930229c -6.78  -4.35c
iter:  13 00:18:53 -4384.930178c -6.57  -4.43c
iter:  14 00:19:39 -4384.930187c -7.03  -4.48c
iter:  15 00:20:34 -4384.930185c -7.45c -4.51c

Converged after 15 iterations.

Dipole moment: (13.883442, -2.682522, 0.000866) |e|*Ang

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

Kinetic:       +454.227430
Potential:     -492.629320
External:        +0.000000
XC:            -4345.486766
Entropy (-ST):   -0.514840
Local:           -0.784109
--------------------------
Free energy:   -4385.187605
Extrapolated:  -4384.930185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.30836    1.16704
  0   324      0.36414    0.89016
  0   325      0.49081    0.36865
  0   326      0.50560    0.32624

  1   323     -0.21115    1.99212
  1   324     -0.12550    1.98154
  1   325      0.12588    1.79357
  1   326      0.22258    1.53526


Fermi level: 0.34208

No gap

Forces in eV/Ang:
  0 Cu    0.04219    0.03490    0.03542
  1 Cu   -0.01295   -0.01405    0.10142
  2 Cu    0.00773   -0.01747    0.09340
  3 Cu   -0.00398   -0.01343    0.03872
  4 Cu   -0.00394    0.02627    0.08194
  5 Cu   -0.01142   -0.01854    0.07241
  6 Cu   -0.00088    0.02758    0.07769
  7 Cu   -0.01574   -0.00714    0.10085
  8 Cu   -0.00453   -0.00369    0.07570
  9 Cu    0.01128   -0.00756    0.03731
 10 Cu    0.00679   -0.00011    0.06130
 11 Cu   -0.00299   -0.02270    0.06550
 12 Cu   -0.00155   -0.00624   -0.05689
 13 Cu   -0.01143    0.00760   -0.03723
 14 Cu    0.02227   -0.01056   -0.07239
 15 Cu    0.00865    0.00496   -0.02576
 16 Cu    0.00354   -0.00192   -0.02582
 17 Cu   -0.01726    0.01301   -0.07546
 18 Cu    0.00118   -0.02761   -0.07779
 19 Cu    0.02419    0.00018   -0.06414
 20 Cu    0.02343   -0.03034   -0.10965
 21 Cu    0.01285    0.01366   -0.10262
 22 Cu    0.01207   -0.00876   -0.03012
 23 Cu    0.01232    0.00319   -0.04005
 24 Cu   -0.02114    0.02922    0.10483
 25 Cu    0.01554    0.01251    0.09995
 26 Cu   -0.00249   -0.00709    0.01468
 27 Cu   -0.02404   -0.00034    0.06382
 28 Cu    0.00141    0.00620    0.05681
 29 Cu    0.01930    0.01123    0.05738
 30 Cu    0.00448    0.00382   -0.07591
 31 Cu    0.00337   -0.01543   -0.04450
 32 Cu   -0.01607    0.01336   -0.07267
 33 Cu    0.01568    0.00717   -0.10133
 34 Cu   -0.04217   -0.03483   -0.03662
 35 Cu    0.01022   -0.00509   -0.09994
 36 Cu   -0.01031    0.00517    0.09889
 37 Cu   -0.01245   -0.00314    0.03919
 38 Cu   -0.00362    0.00196    0.02523
 39 Cu    0.01616   -0.01314    0.07248
 40 Cu   -0.00346    0.01544    0.04432
 41 Cu   -0.00877   -0.00493    0.02552
 42 Cu   -0.01990   -0.01146   -0.05781
 43 Cu    0.00294    0.02325   -0.06606
 44 Cu    0.00357   -0.02620   -0.08233
 45 Cu    0.00228    0.00710   -0.01290
 46 Cu   -0.01753   -0.01355   -0.10424
 47 Cu    0.00400    0.01326   -0.03972
 48 Cu   -0.01230    0.00887    0.02927
 49 Cu    0.01716   -0.01322    0.07506
 50 Cu   -0.02187    0.01036    0.07186
 51 Cu   -0.00696    0.00018   -0.06158
 52 Cu    0.01126    0.01877   -0.07269
 53 Cu   -0.00782    0.01986   -0.09767
 54 Cl   -0.02201    0.01884    0.04118
 55 Cl    0.02004   -0.01777   -0.03443
 56 Cl   -0.01063   -0.01353    0.03030
 57 Cl    0.01066    0.01177   -0.02408
 58 Cl   -0.03940   -0.03551   -0.03259
 59 Cl    0.04064    0.03629    0.03880
 60 Cl   -0.07478   -0.01464   -0.02458
 61 Cl    0.07461    0.01459    0.02681

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.876461   -0.003596   10.040979    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.177743    2.281224   10.047769    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.263818   -0.035260   10.076542    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.590224    2.249002    9.846457    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.872715    2.976505   12.089654    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.595261    0.809577   12.100408    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.528292    2.971174   12.089198    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206355    0.758344   12.123382    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517358    1.513589   14.250804    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820930    3.774229   14.201032    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894363    1.515091   14.260169    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202404    3.773802   14.229825    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.885635   -0.002995   16.435010    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199697    2.269577   16.483742    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.278736   -0.005397   16.466538    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580844    2.265155   16.468041    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897559    3.022488   18.716532    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.639047    0.750502   18.610047    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.492148    3.073014   18.595315    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.154515    0.773173   18.582072    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.543821    1.507988   20.611853    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.843138    3.763045   20.638397    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.911469    1.490567   20.865067    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.236080    3.787968   20.855855    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.474629    4.537053   10.076456    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.896949    4.541147   10.079033    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200047    5.282062   12.203826    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.865863    5.270822   12.102443    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.135039    6.047078   14.249900    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512555    6.050880   14.219729    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503118    4.530160   16.434224    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892987    4.532352   16.483561    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.240758    5.249058   18.604424    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814276    5.285523   18.561265    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.144231    6.047508   20.644990    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.526145    6.060998   20.663192    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.494795   -0.017062   10.022746    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.784335    2.255668    9.829949    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123088    3.021407   11.968135    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.779938    0.794593   12.080268    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127536    1.511552   14.201317    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439726    3.778755   14.216711    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508197   -0.006775   16.465686    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818112    2.269805   16.455493    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.148107    3.067658   18.594976    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.820561    0.761682   18.477723    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.126065    1.504021   20.609139    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.430994    3.794555   20.839228    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.109440    4.553728    9.820679    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.381925    5.293430   12.074630    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741480    6.049511   14.218916    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126333    4.528754   16.424720    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425397    5.234106   18.584125    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.756943    6.076670   20.611630    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.666821    2.004622   22.636886    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.356394    4.038554    8.045373    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.854651    5.016386   22.608619    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.166869    1.029138    8.073395    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.855335    4.039544    8.053599    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.164506    2.003362   22.628264    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.775843    5.241784   22.506098    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.245348    0.801712    8.177035    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:21:57 -4392.267738  -1.15
iter:   2 00:22:43 -4385.818206  -1.91  -1.83
iter:   3 00:23:44 -4385.339679  -2.84  -2.14
iter:   4 00:24:33 -4385.591251  -2.60  -2.21
iter:   5 00:25:18 -4385.001728  -2.50  -2.28
iter:   6 00:26:16 -4384.832117  -3.32  -2.68
iter:   7 00:27:10 -4384.816514c -3.84  -2.84
iter:   8 00:28:12 -4384.816283c -4.82  -2.99
iter:   9 00:29:11 -4384.815557c -4.28  -3.05
iter:  10 00:30:00 -4384.816353c -4.97  -3.34
iter:  11 00:30:47 -4384.810897c -4.58  -3.43
iter:  12 00:31:35 -4384.810214c -5.92  -3.53
iter:  13 00:32:29 -4384.810592c -5.12  -3.57
iter:  14 00:33:22 -4384.809745c -5.43  -3.72
iter:  15 00:34:10 -4384.809618c -6.39  -4.02c
iter:  16 00:34:56 -4384.809433c -6.02  -4.05c
iter:  17 00:35:53 -4384.809474c -6.09  -4.21c
iter:  18 00:36:48 -4384.809455c -7.04  -4.31c
iter:  19 00:37:34 -4384.809448c -7.18  -4.38c
iter:  20 00:38:28 -4384.809452c -6.80  -4.53c
iter:  21 00:39:28 -4384.809446c -7.80c -4.76c

Converged after 21 iterations.

Dipole moment: (10.250235, -1.033832, 0.009857) |e|*Ang

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

Kinetic:       +470.302226
Potential:     -505.233727
External:        +0.000000
XC:            -4348.921780
Entropy (-ST):   -0.509140
Local:           -0.701596
--------------------------
Free energy:   -4385.064016
Extrapolated:  -4384.809446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.30807    1.26600
  0   324      0.38740    0.87655
  0   325      0.47794    0.47968
  0   326      0.55466    0.25556

  1   323     -0.18612    1.99175
  1   324     -0.10840    1.98215
  1   325      0.18223    1.71716
  1   326      0.27400    1.41605


Fermi level: 0.36259

No gap

Forces in eV/Ang:
  0 Cu   -0.02932   -0.02427   -0.08567
  1 Cu    0.04685   -0.01216   -0.13779
  2 Cu    0.04094   -0.10948    0.11195
  3 Cu   -0.00905    0.00463   -0.05281
  4 Cu    0.03741    0.20373    0.10409
  5 Cu   -0.03031   -0.25270   -0.03998
  6 Cu   -0.06507    0.22254    0.04894
  7 Cu   -0.09553   -0.05740    0.19407
  8 Cu   -0.03332   -0.00529    0.25447
  9 Cu    0.03399   -0.01678    0.22875
 10 Cu    0.01872    0.00251    0.24278
 11 Cu   -0.00617   -0.07006    0.34734
 12 Cu    0.01430   -0.00775   -0.20627
 13 Cu   -0.03481    0.01742   -0.22836
 14 Cu    0.06239   -0.02257   -0.34567
 15 Cu    0.02810    0.01508   -0.17508
 16 Cu    0.00108   -0.01623   -0.18166
 17 Cu   -0.19354    0.05050   -0.10809
 18 Cu    0.06876   -0.22808   -0.03944
 19 Cu    0.21524   -0.10257    0.05951
 20 Cu    0.09575   -0.11524   -0.14562
 21 Cu   -0.04707    0.00399    0.12095
 22 Cu    0.01629   -0.00026    0.01173
 23 Cu    0.05700    0.00080   -0.02963
 24 Cu   -0.06049    0.09641    0.08938
 25 Cu    0.11281    0.06063    0.05655
 26 Cu   -0.00481    0.01722   -0.59685
 27 Cu   -0.20967    0.10230   -0.05148
 28 Cu   -0.01513    0.00640    0.20623
 29 Cu    0.06896    0.02084    0.32369
 30 Cu    0.03404    0.00653   -0.25561
 31 Cu    0.00932   -0.05505   -0.24408
 32 Cu   -0.15784    0.17323   -0.04631
 33 Cu    0.09580    0.05769   -0.18887
 34 Cu    0.03370    0.02619    0.07277
 35 Cu   -0.08452   -0.02524    0.04266
 36 Cu    0.07954    0.02833   -0.05707
 37 Cu   -0.05163    0.00098    0.01480
 38 Cu   -0.00111    0.01616    0.18414
 39 Cu    0.15558   -0.16838    0.05367
 40 Cu   -0.00916    0.05465    0.24377
 41 Cu   -0.02812   -0.01504    0.17531
 42 Cu   -0.07444   -0.02436   -0.33048
 43 Cu    0.00642    0.07632   -0.35389
 44 Cu   -0.04087   -0.20871   -0.09618
 45 Cu    0.00474   -0.01580    0.64365
 46 Cu   -0.14764   -0.07990   -0.11144
 47 Cu    0.00438   -0.00076    0.03957
 48 Cu   -0.01617   -0.00500   -0.02537
 49 Cu    0.18758   -0.05043    0.11536
 50 Cu   -0.05619    0.01897    0.33862
 51 Cu   -0.01985   -0.00206   -0.24357
 52 Cu    0.03205    0.25720    0.04802
 53 Cu   -0.04290    0.14941   -0.16506
 54 Cl    0.05659   -0.11447    0.06731
 55 Cl   -0.07245    0.12334   -0.01686
 56 Cl   -0.11787    0.10464    0.14140
 57 Cl    0.11868   -0.12206   -0.09124
 58 Cl    0.05779   -0.00559   -0.02822
 59 Cl   -0.04226    0.01418    0.07914
 60 Cl    0.13573    0.05088    0.16956
 61 Cl   -0.13508   -0.04945   -0.14658

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.865217   -0.016643    9.983356    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.190797    2.274812    9.960286    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.264459   -0.034800   10.030001    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588678    2.256631    9.819434    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883222    2.990436   12.064165    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.596878    0.783944   12.069815    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517618    2.987516   12.060534    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203029    0.755459   12.089133    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513932    1.513205   14.243582    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818929    3.775990   14.217284    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895305    1.514163   14.258914    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203469    3.777952   14.241855    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888418   -0.002510   16.436354    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201754    2.267855   16.467279    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274567   -0.002755   16.456274    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579917    2.264311   16.454015    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893961    3.021416   18.691181    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.619627    0.748567   18.630080    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.502989    3.056445   18.624255    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.172557    0.760502   18.610588    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.544112    1.509028   20.651940    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.830052    3.769319   20.725187    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.903799    1.499373   20.878315    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.225733    3.784252   20.872779    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.475923    4.535266   10.034266    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.907612    4.544375   10.034250    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201706    5.286265   12.127008    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.848055    5.283414   12.074207    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132271    6.046468   14.248257    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510294    6.046541   14.236666    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506680    4.530623   16.441033    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892865    4.533729   16.469480    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.229607    5.265476   18.630883    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817625    5.288413   18.595584    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.155538    6.060511   20.702004    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.518314    6.051933   20.742951    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.502603   -0.008059    9.942453    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.795001    2.259523    9.812487    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126721    3.022455   11.993583    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.791094    0.778323   12.053940    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127770    1.510171   14.215149    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440726    3.779568   14.230605    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510459   -0.002561   16.448151    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817151    2.265796   16.442935    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.137511    3.053500   18.620704    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.819014    0.757569   18.556998    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.113910    1.499953   20.652028    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432305    3.787189   20.865809    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.117157    4.544642    9.806959    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.401137    5.295316   12.054798    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745932    6.046727   14.228535    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125390    4.529706   16.425717    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.423826    5.259880   18.614989    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.756343    6.077858   20.656200    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.677893    1.970559   22.681105    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.344305    4.072954    8.003319    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.836808    5.033578   22.662601    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.184713    1.010724    8.021571    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.878347    4.055826    8.011584    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.142841    1.987687   22.672475    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.879201    5.278463   22.583412    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.142018    0.765346    8.101289    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:40:51 -4392.671530  -1.34
iter:   2 00:41:44 -4386.211269  -1.74  -1.79
iter:   3 00:42:32 -4385.345666  -2.98  -2.19
iter:   4 00:43:29 -4385.227425  -3.47  -2.30
iter:   5 00:44:14 -4385.058279c -2.97  -2.36
iter:   6 00:44:59 -4384.987900c -3.24  -2.61
iter:   7 00:45:44 -4384.957396c -4.02  -2.91
iter:   8 00:46:28 -4384.954888c -4.25  -3.06
iter:   9 00:47:15 -4384.953422c -4.94  -3.16
iter:  10 00:48:14 -4384.952174c -4.90  -3.30
iter:  11 00:49:00 -4384.950946c -5.20  -3.57
iter:  12 00:49:54 -4384.950922c -5.46  -3.70
iter:  13 00:50:39 -4384.950651c -5.80  -3.88
iter:  14 00:51:24 -4384.950616c -6.57  -4.11c
iter:  15 00:52:18 -4384.950594c -6.35  -4.19c
iter:  16 00:53:05 -4384.950590c -7.15  -4.33c
iter:  17 00:53:52 -4384.950586c -7.71c -4.48c

Converged after 17 iterations.

Dipole moment: (12.883759, -2.213243, 0.003730) |e|*Ang

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

Kinetic:       +458.281124
Potential:     -495.846052
External:        +0.000000
XC:            -4346.369927
Entropy (-ST):   -0.513275
Local:           -0.759094
--------------------------
Free energy:   -4385.207224
Extrapolated:  -4384.950586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.30963    1.18944
  0   324      0.36979    0.89139
  0   325      0.48793    0.39579
  0   326      0.51866    0.30716

  1   323     -0.20485    1.99209
  1   324     -0.12132    1.98185
  1   325      0.14221    1.77346
  1   326      0.23702    1.50411


Fermi level: 0.34798

No gap

Forces in eV/Ang:
  0 Cu    0.02650    0.02067   -0.00542
  1 Cu    0.00552   -0.01577    0.04128
  2 Cu    0.01801   -0.04185    0.09204
  3 Cu   -0.00744   -0.00650    0.01618
  4 Cu    0.01193    0.07106    0.08192
  5 Cu   -0.01431   -0.08480    0.04078
  6 Cu   -0.02102    0.07992    0.06750
  7 Cu   -0.03672   -0.02051    0.12042
  8 Cu   -0.01313   -0.00402    0.11865
  9 Cu    0.01608   -0.00832    0.08546
 10 Cu    0.00903    0.00105    0.10812
 11 Cu   -0.00410   -0.02839    0.13684
 12 Cu    0.00312   -0.00574   -0.09462
 13 Cu   -0.01648    0.00863   -0.08536
 14 Cu    0.02726   -0.00956   -0.14035
 15 Cu    0.01282    0.00763   -0.06409
 16 Cu    0.00314   -0.00523   -0.07195
 17 Cu   -0.06493    0.01802   -0.07920
 18 Cu    0.02218   -0.08140   -0.06452
 19 Cu    0.07661   -0.03042   -0.02925
 20 Cu    0.04298   -0.05454   -0.11417
 21 Cu   -0.00586    0.01351   -0.04669
 22 Cu    0.01206   -0.00388   -0.02110
 23 Cu    0.02227    0.00225   -0.03514
 24 Cu   -0.03087    0.04831    0.09388
 25 Cu    0.04305    0.02563    0.08311
 26 Cu   -0.00247    0.00041   -0.14839
 27 Cu   -0.07507    0.03021    0.03185
 28 Cu   -0.00347    0.00527    0.09444
 29 Cu    0.02684    0.00985    0.12399
 30 Cu    0.01335    0.00449   -0.11939
 31 Cu    0.00338   -0.02506   -0.09436
 32 Cu   -0.05277    0.05852   -0.06406
 33 Cu    0.03672    0.02060   -0.11913
 34 Cu   -0.02516   -0.02002    0.00026
 35 Cu   -0.01367   -0.01530   -0.06171
 36 Cu    0.01248    0.01584    0.05732
 37 Cu   -0.02094   -0.00166    0.03039
 38 Cu   -0.00323    0.00523    0.07253
 39 Cu    0.05229   -0.05712    0.06643
 40 Cu   -0.00333    0.02489    0.09406
 41 Cu   -0.01282   -0.00757    0.06406
 42 Cu   -0.02847   -0.01081   -0.12587
 43 Cu    0.00415    0.03024   -0.13879
 44 Cu   -0.01303   -0.07227   -0.07972
 45 Cu    0.00233    0.00001    0.16314
 46 Cu   -0.05473   -0.03200   -0.10223
 47 Cu    0.00630    0.00741   -0.02085
 48 Cu   -0.01213    0.00259    0.01654
 49 Cu    0.06337   -0.01817    0.08133
 50 Cu   -0.02548    0.00855    0.13815
 51 Cu   -0.00953   -0.00085   -0.10861
 52 Cu    0.01462    0.08605   -0.03830
 53 Cu   -0.01856    0.05514   -0.11054
 54 Cl   -0.00096   -0.02211    0.04566
 55 Cl   -0.00478    0.02522   -0.02943
 56 Cl   -0.04539    0.02087    0.05891
 57 Cl    0.04559   -0.02671   -0.04354
 58 Cl   -0.00767   -0.02653   -0.03492
 59 Cl    0.01281    0.02934    0.05099
 60 Cl   -0.01168    0.01308    0.02799
 61 Cl    0.01147   -0.01270   -0.02193

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.869880   -0.012617    9.990940    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.189236    2.273875    9.976530    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.266063   -0.035159   10.041309    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588060    2.255391    9.824535    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882582    2.994034   12.076947    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.595575    0.780460   12.079574    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517454    2.991430   12.072685    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.200385    0.754125   12.105825    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513272    1.512936   14.255094    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820696    3.774979   14.222607    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895926    1.514457   14.268718    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202936    3.774944   14.252272    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888321   -0.002999   16.427826    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199948    2.268890   16.461947    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277490   -0.003896   16.445232    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581249    2.265151   16.450194    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894779    3.021135   18.687298    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.617252    0.750155   18.618348    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.503251    3.052408   18.612380    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.176131    0.759478   18.602091    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.544209    1.505663   20.641209    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.831573    3.770042   20.708451    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.905871    1.498163   20.874755    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.228834    3.784459   20.867353    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.476995    4.538025   10.042894    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.905851    4.543978   10.042414    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201130    5.286089   12.129519    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.844610    5.284418   12.082935    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132334    6.046930   14.256747    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512887    6.047968   14.245134    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507344    4.530929   16.429437    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893187    4.531221   16.462898    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.226940    5.267958   18.619690    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.820264    5.289754   18.578974    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.151033    6.056574   20.693906    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.518571    6.051793   20.725871    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.502224   -0.007860    9.959123    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.792001    2.259353    9.817442    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.125888    3.022740   11.997487    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.793709    0.775970   12.065360    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127440    1.512670   14.221683    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439385    3.778735   14.234394    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507712   -0.004062   16.439513    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817674    2.268962   16.432334    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.138043    3.049799   18.608117    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.819569    0.757776   18.555783    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.114510    1.499718   20.641808    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432840    3.788496   20.860235    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.115080    4.545756    9.810055    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.403365    5.293718   12.066727    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743145    6.047789   14.239379    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124724    4.529432   16.415842    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425152    5.263480   18.605451    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.754670    6.079514   20.642978    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.677040    1.972598   22.676250    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.344621    4.071229    8.009986    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.834719    5.033564   22.659721    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.186823    1.010208    8.026165    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.875350    4.051513    8.017724    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.146278    1.992262   22.668176    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.863848    5.274779   22.577321    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.157335    0.769018    8.108037    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:55:10 -4387.099071  -2.22
iter:   2 00:55:57 -4385.022528  -2.49  -2.12
iter:   3 00:56:53 -4385.004720  -4.28  -2.98
iter:   4 00:57:51 -4385.007953c -4.58  -2.97
iter:   5 00:58:51 -4384.991741c -4.24  -3.00
iter:   6 00:59:53 -4384.990749c -5.18  -3.45
iter:   7 01:00:51 -4384.989992c -5.45  -3.51
iter:   8 01:01:46 -4384.990170c -5.48  -3.70
iter:   9 01:02:35 -4384.990016c -6.12  -3.89
iter:  10 01:03:20 -4384.989898c -5.88  -3.95
iter:  11 01:04:05 -4384.989811c -6.48  -3.97
iter:  12 01:04:50 -4384.989742c -6.65  -4.06c
iter:  13 01:05:36 -4384.989717c -6.55  -4.21c
iter:  14 01:06:36 -4384.989704c -7.00  -4.44c
iter:  15 01:07:34 -4384.989708c -7.61c -4.62c

Converged after 15 iterations.

Dipole moment: (12.801244, -2.245861, -0.003732) |e|*Ang

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

Kinetic:       +458.627045
Potential:     -496.074241
External:        +0.000000
XC:            -4346.522812
Entropy (-ST):   -0.513126
Local:           -0.763137
--------------------------
Free energy:   -4385.246271
Extrapolated:  -4384.989708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.30145    1.18411
  0   324      0.36073    0.89028
  0   325      0.47824    0.39711
  0   326      0.51269    0.29864

  1   323     -0.21093    1.99183
  1   324     -0.12770    1.98132
  1   325      0.13205    1.77521
  1   326      0.22612    1.51014


Fermi level: 0.33870

No gap

Forces in eV/Ang:
  0 Cu    0.01224    0.01151   -0.00230
  1 Cu    0.00741   -0.00537    0.03745
  2 Cu    0.01202   -0.02010    0.05180
  3 Cu   -0.00912   -0.00451    0.01649
  4 Cu    0.00735    0.04419    0.06205
  5 Cu   -0.00215   -0.05397    0.03184
  6 Cu   -0.01836    0.04902    0.05307
  7 Cu   -0.02098   -0.00789    0.09747
  8 Cu   -0.00855   -0.00032    0.08004
  9 Cu    0.00766   -0.00001    0.05817
 10 Cu   -0.00123    0.00374    0.07728
 11 Cu   -0.00355   -0.00152    0.09146
 12 Cu    0.00591    0.00172   -0.05830
 13 Cu   -0.00794    0.00020   -0.05702
 14 Cu   -0.00047    0.00435   -0.09409
 15 Cu    0.00603    0.00576   -0.05636
 16 Cu    0.00176   -0.00222   -0.06188
 17 Cu   -0.03933    0.01198   -0.06543
 18 Cu    0.01803   -0.04829   -0.05462
 19 Cu    0.04695   -0.02704   -0.02304
 20 Cu    0.02373   -0.03179   -0.06602
 21 Cu   -0.00740    0.00525   -0.03521
 22 Cu    0.00526   -0.00223   -0.01675
 23 Cu    0.01053    0.00435   -0.02778
 24 Cu   -0.03066    0.03563    0.07983
 25 Cu    0.03883    0.02099    0.06914
 26 Cu   -0.00543   -0.00369   -0.09064
 27 Cu   -0.04765    0.02713    0.02171
 28 Cu   -0.00620   -0.00186    0.05967
 29 Cu    0.00367   -0.00159    0.07516
 30 Cu    0.00831    0.00042   -0.07856
 31 Cu   -0.00264   -0.01272   -0.07208
 32 Cu   -0.02904    0.03214   -0.06102
 33 Cu    0.02107    0.00803   -0.09650
 34 Cu   -0.01277   -0.01169    0.00476
 35 Cu   -0.01699   -0.01102   -0.05034
 36 Cu    0.01683    0.01101    0.05295
 37 Cu   -0.01098   -0.00442    0.03162
 38 Cu   -0.00175    0.00221    0.06244
 39 Cu    0.02951   -0.03275    0.05985
 40 Cu    0.00251    0.01270    0.07311
 41 Cu   -0.00621   -0.00570    0.05746
 42 Cu   -0.00351    0.00155   -0.07357
 43 Cu    0.00351    0.00129   -0.08981
 44 Cu   -0.00697   -0.04345   -0.06340
 45 Cu    0.00539    0.00378    0.08359
 46 Cu   -0.03190   -0.01703   -0.05542
 47 Cu    0.00924    0.00421   -0.01297
 48 Cu   -0.00538    0.00268    0.02061
 49 Cu    0.04028   -0.01199    0.06392
 50 Cu    0.00013   -0.00435    0.09572
 51 Cu    0.00106   -0.00378   -0.07598
 52 Cu    0.00178    0.05341   -0.03315
 53 Cu   -0.01144    0.01282   -0.03996
 54 Cl    0.01359   -0.03071    0.00451
 55 Cl   -0.01098    0.02922   -0.01759
 56 Cl   -0.04444    0.04291   -0.00481
 57 Cl    0.04425   -0.04002   -0.00626
 58 Cl   -0.00040   -0.02022   -0.01587
 59 Cl   -0.00265    0.01843    0.00293
 60 Cl    0.00073    0.01345    0.00209
 61 Cl   -0.00084   -0.01329   -0.00501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.881256   -0.002794   10.009441    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.185429    2.271589   10.016158    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269977   -0.036034   10.068894    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586552    2.252368    9.836979    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881022    3.002809   12.108132    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592396    0.771960   12.103382    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517054    3.000977   12.102328    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193934    0.750872   12.146545    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511661    1.512278   14.283178    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825004    3.772512   14.235592    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897439    1.515175   14.292635    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201636    3.767607   14.277685    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888082   -0.004193   16.407020    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195543    2.271416   16.448939    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.284619   -0.006679   16.418293    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584500    2.267201   16.440872    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896773    3.020448   18.677825    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.611457    0.754029   18.589727    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.503892    3.042559   18.583410    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.184850    0.756980   18.581363    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.544446    1.497454   20.615030    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.835284    3.771806   20.667623    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.910926    1.495210   20.866073    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.236397    3.784966   20.854115    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.479609    4.544757   10.063943    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.901553    4.543008   10.062332    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.199726    5.285661   12.135644    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.836205    5.286867   12.104227    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132490    6.048057   14.277461    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519212    6.051450   14.265791    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508963    4.531675   16.401149    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893971    4.525100   16.446842    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.220434    5.274013   18.592382    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.826702    5.293025   18.538454    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.140042    6.046970   20.674149    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.519200    6.051453   20.684202    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.501300   -0.007377    9.999789    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.784682    2.258940    9.829531    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123856    3.023436   12.007010    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.800088    0.770230   12.093220    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126636    1.518764   14.237625    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436113    3.776704   14.243638    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.501009   -0.007724   16.418441    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818948    2.276687   16.406472    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.139339    3.040771   18.577408    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.820925    0.758282   18.552819    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.115975    1.499143   20.616876    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434146    3.791684   20.846636    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.110013    4.548472    9.817608    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.408799    5.289820   12.095829    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.736346    6.050380   14.265835    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123097    4.528762   16.391752    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.428386    5.272264   18.582180    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.750588    6.083553   20.610722    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.674960    1.977574   22.664406    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.345393    4.067020    8.026250    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.829624    5.033532   22.652696    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.191972    1.008949    8.037373    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.868038    4.040991    8.032703    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.154665    2.003421   22.657688    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.826393    5.265792   22.562460    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.194704    0.777977    8.124499    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:08:52 -4398.220047  -1.45
iter:   2 01:09:39 -4385.531510  -1.58  -1.71
iter:   3 01:10:26 -4385.133748  -3.56  -2.59
iter:   4 01:11:13 -4385.113821  -3.91  -2.60
iter:   5 01:12:14 -4385.060695c -3.73  -2.62
iter:   6 01:13:26 -4385.033998c -3.66  -2.79
iter:   7 01:14:18 -4385.028373c -4.86  -3.14
iter:   8 01:15:15 -4385.026189c -4.35  -3.19
iter:   9 01:16:17 -4385.025933c -4.98  -3.37
iter:  10 01:17:03 -4385.024694c -5.04  -3.58
iter:  11 01:17:49 -4385.024008c -5.76  -3.61
iter:  12 01:18:35 -4385.023866c -6.01  -3.72
iter:  13 01:19:25 -4385.023870c -6.09  -3.81
iter:  14 01:20:22 -4385.023621c -5.89  -3.93
iter:  15 01:21:25 -4385.023618c -6.99  -4.36c
iter:  16 01:22:11 -4385.023638c -7.06  -4.42c
iter:  17 01:22:56 -4385.023635c -7.57c -4.53c

Converged after 17 iterations.

Dipole moment: (12.606078, -2.325243, -0.018985) |e|*Ang

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

Kinetic:       +459.815316
Potential:     -496.921263
External:        +0.000000
XC:            -4346.919266
Entropy (-ST):   -0.513159
Local:           -0.741842
--------------------------
Free energy:   -4385.280215
Extrapolated:  -4385.023635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.28216    1.17145
  0   324      0.33936    0.88763
  0   325      0.45531    0.40036
  0   326      0.49939    0.27744

  1   323     -0.22515    1.99118
  1   324     -0.14255    1.97997
  1   325      0.10804    1.77937
  1   326      0.20020    1.52482


Fermi level: 0.31680

No gap

Forces in eV/Ang:
  0 Cu   -0.01166   -0.00633   -0.00540
  1 Cu    0.01762    0.00855    0.01342
  2 Cu   -0.00414    0.04278   -0.06468
  3 Cu   -0.01287    0.00139    0.01728
  4 Cu    0.00051   -0.02371    0.01263
  5 Cu    0.03037    0.01959    0.01096
  6 Cu   -0.01300   -0.02433    0.01889
  7 Cu    0.01691    0.02216    0.03803
  8 Cu    0.00126    0.00906   -0.04070
  9 Cu   -0.01385    0.02233   -0.02794
 10 Cu   -0.03012    0.01250   -0.01622
 11 Cu   -0.00430    0.06541   -0.03389
 12 Cu    0.01374    0.02296    0.05390
 13 Cu    0.01427   -0.02248    0.03266
 14 Cu   -0.06950    0.04131    0.03370
 15 Cu   -0.01191    0.00165   -0.02538
 16 Cu    0.00109    0.00529   -0.05341
 17 Cu    0.02427   -0.00790   -0.03533
 18 Cu    0.00883    0.03124   -0.03238
 19 Cu   -0.02771   -0.02090   -0.01007
 20 Cu   -0.03141    0.03199    0.06629
 21 Cu   -0.01682   -0.00134    0.00490
 22 Cu   -0.01403    0.00301   -0.01067
 23 Cu   -0.01458    0.01190   -0.01274
 24 Cu   -0.02241   -0.00236    0.02718
 25 Cu    0.02291    0.00513    0.01863
 26 Cu   -0.01356   -0.01516    0.03802
 27 Cu    0.02033    0.02136   -0.00160
 28 Cu   -0.01402   -0.02231   -0.04791
 29 Cu   -0.05445   -0.03042   -0.06132
 30 Cu   -0.00236   -0.00991    0.04842
 31 Cu   -0.01980    0.01919   -0.00041
 32 Cu    0.02861   -0.03201   -0.05994
 33 Cu   -0.01703   -0.02202   -0.03956
 34 Cu    0.00521    0.00322    0.02346
 35 Cu   -0.01726   -0.01079   -0.01121
 36 Cu    0.02174    0.00816    0.02831
 37 Cu    0.00898   -0.01412    0.03422
 38 Cu   -0.00080   -0.00533    0.05258
 39 Cu   -0.02502    0.02597    0.04896
 40 Cu    0.01940   -0.01859    0.00598
 41 Cu    0.01110   -0.00175    0.03036
 42 Cu    0.05896    0.03275    0.07104
 43 Cu    0.00397   -0.07045    0.04425
 44 Cu    0.00363    0.03002   -0.02419
 45 Cu    0.01416    0.01489   -0.10213
 46 Cu    0.02948    0.02443    0.07085
 47 Cu    0.01700   -0.00523    0.00283
 48 Cu    0.01414    0.00268    0.03204
 49 Cu   -0.01647    0.00781    0.02393
 50 Cu    0.06436   -0.03884   -0.02268
 51 Cu    0.03059   -0.01309    0.02306
 52 Cu   -0.03322   -0.02555   -0.02280
 53 Cu    0.00734   -0.09999    0.14567
 54 Cl    0.05283   -0.05958   -0.11063
 55 Cl   -0.03049    0.04652    0.01670
 56 Cl   -0.05059    0.10114   -0.17535
 57 Cl    0.04909   -0.07821    0.09237
 58 Cl    0.02775   -0.00260    0.03772
 59 Cl   -0.05045   -0.01042   -0.13018
 60 Cl    0.03526    0.01813   -0.10027
 61 Cl   -0.03482   -0.01818    0.06516

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.882276   -0.001022   10.017662    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.185554    2.273099   10.032114    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.270370   -0.034676   10.074795    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585327    2.251165    9.843187    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880143    3.001880   12.116295    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.594359    0.773442   12.110073    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.516393    3.000035   12.110835    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.194257    0.752364   12.160312    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511663    1.513021   14.285682    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824747    3.773965   14.234369    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894916    1.516535   14.296117    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200890    3.771813   14.278887    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889099   -0.002378   16.407619    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195816    2.269958   16.450605    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279982   -0.003621   16.416676    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584102    2.267818   16.437770    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897548    3.020842   18.673547    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.613490    0.754373   18.580367    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.504207    3.044097   18.573770    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.183246    0.755342   18.575536    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.543901    1.497550   20.609284    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.835220    3.770873   20.653176    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.911327    1.493990   20.862258    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.237824    3.786730   20.848867    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.475606    4.547171   10.077527    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.904449    4.544382   10.074986    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.198135    5.283791   12.143079    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.837174    5.288542   12.109067    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131428    6.046297   14.277413    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515692    6.049670   14.263125    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508853    4.530868   16.399341    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892292    4.525530   16.444714    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.222225    5.271475   18.580531    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.826362    5.291549   18.524579    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.138485    6.044947   20.667410    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.517705    6.051246   20.668591    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.503157   -0.007380   10.016825    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.782762    2.256981    9.836584    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123097    3.023043   12.011214    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798605    0.772262   12.104157    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128267    1.518385   14.240258    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436428    3.776081   14.247191    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504868   -0.005758   16.421957    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819650    2.272086   16.406168    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.140552    3.042252   18.568252    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.822550    0.760134   18.539919    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.117497    1.500274   20.611719    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435728    3.792544   20.842101    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.109614    4.550191    9.823220    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.407431    5.289464   12.104215    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.740557    6.047520   14.268414    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125640    4.527355   16.388882    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.426165    5.270278   18.574482    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.750453    6.077389   20.611587    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.678068    1.976261   22.649896    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.344189    4.067243    8.032726    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.825666    5.041035   22.631578    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.195801    1.003426    8.051421    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.866842    4.037146    8.040893    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.153845    2.006130   22.641590    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.813559    5.262418   22.543125    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.207567    0.781318    8.140756    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:24:06 -4385.535196  -2.62
iter:   2 01:24:51 -4385.061390  -3.14  -2.43
iter:   3 01:25:36 -4385.054244  -4.49  -2.97
iter:   4 01:26:40 -4385.066357c -4.34  -3.00
iter:   5 01:27:36 -4385.042871c -4.16  -3.03
iter:   6 01:28:39 -4385.040510c -5.17  -3.42
iter:   7 01:29:52 -4385.040265c -5.48  -3.59
iter:   8 01:30:38 -4385.040290c -6.02  -3.77
iter:   9 01:31:31 -4385.040114c -5.91  -3.91
iter:  10 01:32:25 -4385.040003c -6.05  -4.02c
iter:  11 01:33:23 -4385.040030c -6.02  -4.15c
iter:  12 01:34:26 -4385.039935c -6.41  -4.35c
iter:  13 01:35:23 -4385.039916c -7.11  -4.42c
iter:  14 01:36:17 -4385.039916c -8.38c -4.52c

Converged after 14 iterations.

Dipole moment: (13.486492, -2.731311, 0.006742) |e|*Ang

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

Kinetic:       +462.234746
Potential:     -498.797591
External:        +0.000000
XC:            -4347.516318
Entropy (-ST):   -0.512134
Local:           -0.704687
--------------------------
Free energy:   -4385.295983
Extrapolated:  -4385.039916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.29204    1.18438
  0   324      0.35205    0.88696
  0   325      0.46444    0.41143
  0   326      0.51529    0.26952

  1   323     -0.21017    1.99096
  1   324     -0.12839    1.97965
  1   325      0.12326    1.77409
  1   326      0.21559    1.51447


Fermi level: 0.32934

No gap

Forces in eV/Ang:
  0 Cu   -0.00801   -0.00870   -0.00861
  1 Cu    0.01345    0.00094   -0.01107
  2 Cu   -0.00566    0.02216   -0.00746
  3 Cu    0.00101    0.01929    0.01733
  4 Cu   -0.00662   -0.01773    0.00729
  5 Cu    0.01256    0.01187   -0.00648
  6 Cu   -0.00481   -0.01383    0.01058
  7 Cu    0.01044    0.01678    0.00372
  8 Cu    0.00090    0.00474   -0.02489
  9 Cu   -0.01049    0.00836   -0.01101
 10 Cu   -0.01358    0.00458   -0.01322
 11 Cu   -0.00111    0.02907   -0.02267
 12 Cu    0.00442    0.00847    0.01683
 13 Cu    0.00955   -0.00826    0.00908
 14 Cu   -0.02550    0.01600    0.01504
 15 Cu   -0.00552   -0.00173   -0.01998
 16 Cu   -0.00058    0.00284   -0.04864
 17 Cu    0.00797   -0.00163   -0.01385
 18 Cu    0.00513    0.01154   -0.00617
 19 Cu   -0.01456   -0.01343    0.01453
 20 Cu    0.00098    0.00910   -0.00408
 21 Cu   -0.01342   -0.00340    0.00319
 22 Cu   -0.01243    0.00246   -0.03270
 23 Cu   -0.00406   -0.00795   -0.04260
 24 Cu    0.02200   -0.02234   -0.03645
 25 Cu   -0.01476   -0.01017   -0.03279
 26 Cu   -0.01172    0.00907    0.02786
 27 Cu    0.01690    0.01426   -0.01053
 28 Cu   -0.00396   -0.00857   -0.01919
 29 Cu   -0.02793   -0.01359   -0.03246
 30 Cu   -0.00034   -0.00458    0.02237
 31 Cu   -0.00704    0.01130   -0.00225
 32 Cu    0.00012   -0.01136   -0.02402
 33 Cu   -0.01067   -0.01692   -0.00458
 34 Cu    0.00985    0.00930    0.00188
 35 Cu   -0.01507   -0.00427   -0.02090
 36 Cu    0.01309    0.00578    0.01321
 37 Cu    0.00622    0.00988    0.03188
 38 Cu    0.00060   -0.00282    0.04955
 39 Cu   -0.00156    0.01257    0.02753
 40 Cu    0.00671   -0.01228    0.00030
 41 Cu    0.00625    0.00226    0.01821
 42 Cu    0.02573    0.01264    0.02706
 43 Cu    0.00114   -0.02689    0.01717
 44 Cu    0.00596    0.01544   -0.00309
 45 Cu    0.01133   -0.00856   -0.00064
 46 Cu   -0.00676   -0.00230   -0.00476
 47 Cu   -0.00314   -0.01684   -0.02737
 48 Cu    0.01171   -0.00551    0.02141
 49 Cu   -0.01055    0.00233    0.01837
 50 Cu    0.02732   -0.01678   -0.02070
 51 Cu    0.01339   -0.00435    0.01107
 52 Cu   -0.01117   -0.01047    0.01020
 53 Cu    0.00428    0.00064   -0.02457
 54 Cl    0.02129   -0.03753   -0.01054
 55 Cl   -0.04138    0.04869    0.07370
 56 Cl   -0.04443    0.03200    0.03360
 57 Cl    0.04486   -0.05148    0.01792
 58 Cl    0.04520    0.00463    0.08047
 59 Cl   -0.02589    0.00628   -0.02081
 60 Cl    0.04705    0.02065   -0.03439
 61 Cl   -0.04736   -0.02018    0.05636

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.881729   -0.001379   10.019669    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.187304    2.273729   10.036835    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269854   -0.032292   10.077468    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585058    2.253032    9.847971    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879042    2.999741   12.120384    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.596492    0.775102   12.111783    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515458    2.998458   12.115381    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.195513    0.754929   12.166140    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511714    1.513840   14.284079    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823399    3.775479   14.232982    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892381    1.517571   14.296230    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200474    3.776756   14.277122    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890012   -0.000738   16.409399    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197046    2.268456   16.451907    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275344   -0.000628   16.417289    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583326    2.267843   16.433843    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897762    3.021315   18.665643    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.614828    0.754444   18.575064    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.505064    3.045583   18.569404    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.181276    0.753032   18.575247    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.544866    1.498105   20.604666    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.833496    3.770122   20.647961    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.909972    1.493727   20.856324    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.237982    3.786431   20.841129    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.476020    4.545780   10.079661    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.904601    4.544145   10.077181    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.196087    5.284202   12.148171    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.839228    5.290972   12.109532    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130557    6.044663   14.275530    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511108    6.047422   14.258733    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508836    4.530047   16.400870    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890843    4.527003   16.443231    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.222548    5.269439   18.573101    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.825072    5.288973   18.518612    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.139078    6.045292   20.665055    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.515193    6.050584   20.659871    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.505536   -0.006595   10.025047    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.782709    2.257462    9.843572    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122891    3.022571   12.019213    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798204    0.774282   12.111727    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129657    1.516803   14.241673    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437269    3.776125   14.251054    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509278   -0.003571   16.425957    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820057    2.267293   16.407544    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.141681    3.044287   18.564363    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.824557    0.759782   18.536442    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.116118    1.499781   20.607318    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435845    3.790871   20.836607    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.110873    4.550234    9.828326    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.405992    5.289477   12.109766    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745288    6.044492   14.267413    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128156    4.526334   16.388712    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.424123    5.268627   18.572907    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.750882    6.076271   20.607151    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.681453    1.971185   22.645129    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.338886    4.073374    8.042785    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.818476    5.047486   22.629733    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.203002    0.995165    8.057393    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.871725    4.036036    8.052398    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.150738    2.008243   22.634956    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.814821    5.263872   22.532222    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.206277    0.779915    8.153380    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:37:32 -4385.151278  -3.14
iter:   2 01:38:17 -4385.062688  -3.79  -2.79
iter:   3 01:39:03 -4385.060275c -4.61  -3.10
iter:   4 01:39:59 -4385.051625c -5.29  -3.16
iter:   5 01:40:49 -4385.049279c -4.36  -3.26
iter:   6 01:41:51 -4385.048223c -5.37  -3.64
iter:   7 01:42:38 -4385.048136c -6.34  -3.85
iter:   8 01:43:24 -4385.048157c -6.10  -3.91
iter:   9 01:44:10 -4385.048154c -6.35  -4.08c
iter:  10 01:45:08 -4385.048098c -6.88  -4.24c
iter:  11 01:45:55 -4385.048057c -6.22  -4.29c
iter:  12 01:46:41 -4385.048056c -7.41c -4.54c

Converged after 12 iterations.

Dipole moment: (14.760795, -3.155771, -0.006993) |e|*Ang

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

Kinetic:       +463.820417
Potential:     -500.060268
External:        +0.000000
XC:            -4347.851414
Entropy (-ST):   -0.511205
Local:           -0.701189
--------------------------
Free energy:   -4385.303659
Extrapolated:  -4385.048056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.29639    1.19062
  0   324      0.35739    0.88844
  0   325      0.46749    0.41995
  0   326      0.52252    0.26584

  1   323     -0.20354    1.99087
  1   324     -0.12046    1.97918
  1   325      0.12873    1.77441
  1   326      0.22323    1.50705


Fermi level: 0.33498

No gap

Forces in eV/Ang:
  0 Cu   -0.00894   -0.00883    0.00794
  1 Cu    0.00533    0.00435    0.00259
  2 Cu   -0.00330   -0.00642    0.03876
  3 Cu    0.00003    0.00934    0.02757
  4 Cu   -0.00304    0.00376   -0.00545
  5 Cu    0.00139   -0.00069   -0.01198
  6 Cu   -0.00251    0.01156   -0.00443
  7 Cu    0.00072    0.00186   -0.01244
  8 Cu   -0.00338   -0.00184    0.01257
  9 Cu   -0.00272   -0.00013    0.01522
 10 Cu    0.00653   -0.00824    0.00512
 11 Cu    0.00295   -0.01363    0.00795
 12 Cu    0.00034   -0.00739   -0.01675
 13 Cu    0.00294    0.00015   -0.01238
 14 Cu    0.01595   -0.00867   -0.00019
 15 Cu    0.00267   -0.00401   -0.00772
 16 Cu   -0.00090   -0.00382   -0.03099
 17 Cu   -0.00353    0.00232   -0.00240
 18 Cu    0.00309   -0.01305    0.00529
 19 Cu    0.00055   -0.00434    0.01410
 20 Cu   -0.00279    0.00380   -0.00863
 21 Cu   -0.00575   -0.00421    0.00215
 22 Cu   -0.00648    0.00315   -0.02829
 23 Cu   -0.01607   -0.00808   -0.02632
 24 Cu   -0.00642    0.00105    0.03202
 25 Cu    0.01078    0.00811    0.03317
 26 Cu   -0.00068    0.00682   -0.02616
 27 Cu    0.00098    0.00436   -0.01306
 28 Cu   -0.00100    0.00718    0.01998
 29 Cu    0.01270    0.00477    0.01252
 30 Cu    0.00276    0.00193   -0.00926
 31 Cu    0.00399    0.00087   -0.00336
 32 Cu   -0.01152    0.00349   -0.00407
 33 Cu   -0.00027   -0.00154    0.01635
 34 Cu    0.00886    0.00931   -0.00350
 35 Cu   -0.00793   -0.00074   -0.01547
 36 Cu    0.00780    0.00048    0.02001
 37 Cu    0.01620    0.00702    0.03410
 38 Cu    0.00091    0.00387    0.03265
 39 Cu    0.01005   -0.00178    0.00532
 40 Cu   -0.00385   -0.00034    0.00635
 41 Cu   -0.00337    0.00359    0.01048
 42 Cu   -0.01168   -0.00442   -0.00765
 43 Cu   -0.00311    0.01257   -0.00296
 44 Cu    0.00278   -0.00521    0.00672
 45 Cu    0.00085   -0.00733    0.02397
 46 Cu   -0.00324   -0.00380   -0.01307
 47 Cu    0.00009   -0.01009   -0.02035
 48 Cu    0.00723   -0.00223    0.03669
 49 Cu    0.00210   -0.00180    0.00310
 50 Cu   -0.01699    0.00880    0.00538
 51 Cu   -0.00684    0.00805   -0.00214
 52 Cu   -0.00023    0.00250    0.01346
 53 Cu    0.00385   -0.00100   -0.02175
 54 Cl    0.00778   -0.02511   -0.02870
 55 Cl    0.00413    0.01798   -0.02005
 56 Cl   -0.03383    0.02290   -0.01711
 57 Cl    0.03310   -0.01091   -0.02219
 58 Cl    0.01022   -0.00932   -0.01513
 59 Cl   -0.02154    0.00292   -0.02855
 60 Cl    0.03619    0.02133   -0.01245
 61 Cl   -0.03645   -0.02135   -0.00540

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.880918   -0.002141   10.022790    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.188956    2.274535   10.042372    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269391   -0.031125   10.084661    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584629    2.255124    9.855103    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.877982    2.999405   12.124340    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.598019    0.775445   12.112997    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514386    2.999479   12.119680    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.196033    0.756611   12.171081    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511193    1.514125   14.286275    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822439    3.776407   14.234831    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891549    1.517299   14.298464    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200476    3.778062   14.278633    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890730   -0.000567   16.407426    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197967    2.267540   16.450425    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274439    0.000253   16.416025    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583324    2.267512   16.429623    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897906    3.021100   18.655773    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.614938    0.754930   18.569310    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506136    3.044383   18.565200    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.180596    0.750681   18.575307    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.544446    1.498805   20.600443    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.831806    3.769316   20.642884    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.908542    1.493876   20.848749    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.236319    3.785365   20.832464    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.475594    4.545484   10.086232    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.905838    4.544922   10.083737    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194599    5.285134   12.148471    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.840084    5.293393   12.109603    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129768    6.044470   14.277918    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.509956    6.046634   14.258708    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509285    4.529771   16.399128    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890361    4.527726   16.440735    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.221110    5.268864   18.565791    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824588    5.287327   18.514086    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.139857    6.046087   20.662429    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.512587    6.049922   20.650311    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.508087   -0.005919   10.035042    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.784401    2.258473    9.852987    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122752    3.022793   12.029340    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.799447    0.775015   12.119181    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130118    1.516095   14.244567    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437208    3.776439   14.255645    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510493   -0.002757   16.426467    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820022    2.265903   16.406540    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.142753    3.044439   18.560575    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.826047    0.758822   18.536225    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.115578    1.499387   20.602802    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436239    3.788756   20.830160    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.112347    4.550131    9.836688    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.405711    5.289100   12.115641    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746075    6.043623   14.269216    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128934    4.526585   16.386893    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.422763    5.268468   18.571852    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.751393    6.074408   20.601774    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.684922    1.964572   22.636694    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.336044    4.079562    8.047136    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.809061    5.055337   22.624137    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.212316    0.988016    8.059584    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.875715    4.033543    8.058345    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.146097    2.010369   22.625367    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.818413    5.267179   22.522883    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.202635    0.776634    8.161105    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:47:59 -4385.265412  -3.02
iter:   2 01:48:45 -4385.061305  -3.48  -2.62
iter:   3 01:49:32 -4385.060161c -4.69  -3.24
iter:   4 01:50:19 -4385.056403c -5.17  -3.24
iter:   5 01:51:20 -4385.054108c -4.55  -3.33
iter:   6 01:52:08 -4385.053100c -5.56  -3.69
iter:   7 01:52:53 -4385.052953c -6.05  -3.82
iter:   8 01:53:38 -4385.052941c -6.48  -3.96
iter:   9 01:54:36 -4385.052950c -6.23  -4.06c
iter:  10 01:55:21 -4385.052917c -6.69  -4.29c
iter:  11 01:56:06 -4385.052907c -7.17  -4.36c
iter:  12 01:56:57 -4385.052936c -6.85  -4.44c
iter:  13 01:57:48 -4385.052878c -6.89  -4.44c
iter:  14 01:58:32 -4385.052878c -8.12c -4.83c

Converged after 14 iterations.

Dipole moment: (16.334401, -3.371590, 0.004724) |e|*Ang

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

Kinetic:       +465.045716
Potential:     -501.028036
External:        +0.000000
XC:            -4348.112684
Entropy (-ST):   -0.510863
Local:           -0.702444
--------------------------
Free energy:   -4385.308310
Extrapolated:  -4385.052878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.29536    1.18981
  0   324      0.35568    0.89100
  0   325      0.46482    0.42488
  0   326      0.52329    0.26136

  1   323     -0.20385    1.99079
  1   324     -0.11878    1.97858
  1   325      0.12519    1.77906
  1   326      0.22211    1.50678


Fermi level: 0.33379

No gap

Forces in eV/Ang:
  0 Cu   -0.00399   -0.00240    0.00113
  1 Cu    0.00077   -0.00236   -0.00592
  2 Cu   -0.00362    0.00351    0.01302
  3 Cu    0.00066    0.00349    0.01906
  4 Cu   -0.00010    0.00890   -0.00159
  5 Cu   -0.00405    0.00085    0.00139
  6 Cu    0.00143    0.01209   -0.00137
  7 Cu   -0.00051   -0.00280   -0.02006
  8 Cu   -0.00037   -0.00240    0.00680
  9 Cu    0.00110   -0.00307    0.00747
 10 Cu    0.00937   -0.00468   -0.00911
 11 Cu   -0.00191   -0.01971   -0.00272
 12 Cu   -0.00329   -0.00951   -0.00985
 13 Cu   -0.00085    0.00299   -0.00874
 14 Cu    0.02190   -0.01298   -0.00181
 15 Cu    0.00108   -0.00178    0.00460
 16 Cu   -0.00112   -0.00463   -0.01562
 17 Cu   -0.00526    0.00056   -0.00010
 18 Cu   -0.00055   -0.01275    0.00532
 19 Cu    0.00315    0.00368   -0.00208
 20 Cu    0.01199   -0.00666   -0.03297
 21 Cu   -0.00100    0.00045    0.00088
 22 Cu   -0.00502    0.00154   -0.03244
 23 Cu   -0.01866   -0.00427   -0.02804
 24 Cu    0.00084   -0.00025    0.00968
 25 Cu    0.00060    0.00409    0.01544
 26 Cu    0.00610    0.00380    0.00291
 27 Cu   -0.00231   -0.00424    0.00565
 28 Cu    0.00309    0.00936    0.00849
 29 Cu    0.01504    0.00925    0.00478
 30 Cu    0.00042    0.00264   -0.00865
 31 Cu    0.00494   -0.00140    0.00016
 32 Cu   -0.00705    0.00178    0.00441
 33 Cu    0.00036    0.00278    0.02043
 34 Cu    0.00565    0.00319   -0.00608
 35 Cu    0.00223   -0.00366   -0.00998
 36 Cu   -0.00346    0.00439    0.00516
 37 Cu    0.02016    0.00511    0.02159
 38 Cu    0.00096    0.00478    0.01686
 39 Cu    0.00704   -0.00092   -0.00146
 40 Cu   -0.00491    0.00180   -0.00161
 41 Cu   -0.00140    0.00152   -0.00575
 42 Cu   -0.01493   -0.00916   -0.00575
 43 Cu    0.00185    0.01958    0.00168
 44 Cu   -0.00091   -0.00922    0.00488
 45 Cu   -0.00636   -0.00362    0.00930
 46 Cu   -0.01254   -0.01060   -0.03563
 47 Cu   -0.00205   -0.00236   -0.02499
 48 Cu    0.00461   -0.00328    0.02595
 49 Cu    0.00437   -0.00113    0.00328
 50 Cu   -0.02189    0.01302    0.00037
 51 Cu   -0.00953    0.00486    0.00765
 52 Cu    0.00381    0.00004    0.00219
 53 Cu    0.00268    0.00954   -0.03253
 54 Cl   -0.01612   -0.00533    0.02024
 55 Cl    0.01005    0.00875    0.00904
 56 Cl   -0.02403   -0.00082    0.01113
 57 Cl    0.02405   -0.00510    0.01411
 58 Cl    0.00891   -0.00555    0.01085
 59 Cl   -0.00378    0.00884    0.01528
 60 Cl    0.02442    0.01702    0.00916
 61 Cl   -0.02460   -0.01684    0.00350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.880122   -0.002579   10.027362    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.190613    2.274914   10.049958    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268488   -0.028138   10.093451    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584044    2.257470    9.865998    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.876756    3.000222   12.130360    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.599222    0.776261   12.116561    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513514    3.001973   12.126143    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.196517    0.758098   12.176035    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510711    1.514213   14.289847    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821698    3.777088   14.237370    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891609    1.516771   14.299745    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199887    3.777250   14.279769    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891076   -0.001436   16.404279    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198701    2.266856   16.447998    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275903   -0.000217   16.413931    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583358    2.267132   16.425624    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898042    3.020286   18.642768    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.614678    0.755493   18.561224    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507088    3.041729   18.559338    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.180073    0.748683   18.573066    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.545509    1.498477   20.590339    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.830095    3.768673   20.634909    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.906466    1.494032   20.835444    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.232135    3.784004   20.818400    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.475649    4.545170   10.094830    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.906536    4.545954   10.093163    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.193805    5.286275   12.152364    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.840787    5.295372   12.112427    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129330    6.045305   14.281214    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510250    6.046926   14.258639    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509708    4.529722   16.395677    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890273    4.528248   16.437740    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.219123    5.267965   18.556515    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824093    5.285866   18.509460    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.140841    6.046647   20.657525    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510350    6.048534   20.636128    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.510100   -0.004407   10.048845    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.788803    2.259942    9.866636    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122595    3.023640   12.042757    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.801329    0.776092   12.128948    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130174    1.515642   14.247680    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437066    3.776774   14.259785    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510289   -0.002995   16.426795    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820566    2.266590   16.405679    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.143873    3.043507   18.555118    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.826797    0.757703   18.533898    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.113813    1.497781   20.592172    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436588    3.786572   20.818873    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.114368    4.549752    9.849581    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.405786    5.288531   12.124248    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744468    6.044135   14.271548    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128805    4.527123   16.385762    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.421611    5.267857   18.568881    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.752195    6.072625   20.591697    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.686171    1.957209   22.629394    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.334132    4.087233    8.056213    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.795334    5.064041   22.617184    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.225950    0.978766    8.068062    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.881156    4.029694    8.069498    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.141083    2.014529   22.615717    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.822884    5.272320   22.512033    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.198089    0.771547    8.172805    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:59:42 -4385.535877  -2.69
iter:   2 02:00:32 -4385.066739  -3.13  -2.44
iter:   3 02:01:16 -4385.062663  -4.55  -3.10
iter:   4 02:02:00 -4385.063022c -4.87  -3.14
iter:   5 02:02:56 -4385.059065c -4.20  -3.19
iter:   6 02:03:41 -4385.056002c -5.16  -3.59
iter:   7 02:04:48 -4385.055717c -5.72  -3.67
iter:   8 02:05:52 -4385.055681c -6.35  -3.83
iter:   9 02:06:50 -4385.055716c -5.94  -3.90
iter:  10 02:07:53 -4385.055700c -6.80  -4.14c
iter:  11 02:08:51 -4385.055679c -7.10  -4.16c
iter:  12 02:09:38 -4385.055646c -6.07  -4.19c
iter:  13 02:10:26 -4385.055606c -6.90  -4.63c
iter:  14 02:11:12 -4385.055604c -7.87c -4.71c

Converged after 14 iterations.

Dipole moment: (18.333304, -3.579604, -0.001033) |e|*Ang

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

Kinetic:       +466.742287
Potential:     -502.361738
External:        +0.000000
XC:            -4348.489770
Entropy (-ST):   -0.510542
Local:           -0.691113
--------------------------
Free energy:   -4385.310875
Extrapolated:  -4385.055604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.29107    1.19058
  0   324      0.35156    0.89096
  0   325      0.45745    0.43583
  0   326      0.52246    0.25394

  1   323     -0.20689    1.99069
  1   324     -0.11925    1.97779
  1   325      0.11854    1.78398
  1   326      0.21845    1.50505


Fermi level: 0.32966

No gap

Forces in eV/Ang:
  0 Cu   -0.00447   -0.00173    0.00311
  1 Cu    0.00100   -0.00230   -0.01287
  2 Cu   -0.00253   -0.01307    0.01946
  3 Cu    0.00678   -0.00056    0.01423
  4 Cu    0.00590    0.00616   -0.00405
  5 Cu   -0.00451    0.00105    0.00760
  6 Cu    0.00365    0.00191   -0.00266
  7 Cu   -0.00186   -0.00465   -0.01895
  8 Cu    0.00171   -0.00037    0.00161
  9 Cu    0.00362   -0.00216    0.00629
 10 Cu    0.00803   -0.00144   -0.01238
 11 Cu   -0.00307   -0.01237   -0.00270
 12 Cu   -0.00317   -0.00581    0.00121
 13 Cu   -0.00333    0.00179   -0.00566
 14 Cu    0.01243   -0.00928   -0.00278
 15 Cu    0.00159   -0.00017    0.00962
 16 Cu   -0.00238   -0.00438    0.00160
 17 Cu   -0.00275   -0.00452    0.00022
 18 Cu   -0.00420   -0.00045    0.00125
 19 Cu    0.00074    0.00539   -0.01966
 20 Cu   -0.00318   -0.00049    0.00650
 21 Cu   -0.00096    0.00467    0.01575
 22 Cu   -0.00076    0.00089   -0.01470
 23 Cu   -0.01028   -0.00479   -0.00927
 24 Cu   -0.00223    0.00373    0.00205
 25 Cu    0.00232    0.00734    0.00946
 26 Cu    0.01030    0.00483    0.01587
 27 Cu   -0.00246   -0.00562    0.01821
 28 Cu    0.00344    0.00612   -0.00089
 29 Cu    0.00969    0.00671    0.00479
 30 Cu   -0.00166    0.00011   -0.00163
 31 Cu    0.00286   -0.00307    0.00026
 32 Cu    0.00196   -0.00187    0.01050
 33 Cu    0.00174    0.00453    0.01843
 34 Cu    0.00261    0.00065   -0.00035
 35 Cu    0.01132   -0.00710    0.01617
 36 Cu   -0.00969    0.00584   -0.01352
 37 Cu    0.00969    0.00469    0.01142
 38 Cu    0.00224    0.00445   -0.00275
 39 Cu   -0.00112    0.00077   -0.01149
 40 Cu   -0.00309    0.00324   -0.00008
 41 Cu   -0.00182    0.00011   -0.00938
 42 Cu   -0.00987   -0.00637   -0.00327
 43 Cu    0.00287    0.01225    0.00391
 44 Cu   -0.00554   -0.00486    0.00284
 45 Cu   -0.00996   -0.00480   -0.02414
 46 Cu    0.00218   -0.00461   -0.00303
 47 Cu   -0.00639    0.00046   -0.01210
 48 Cu    0.00085   -0.00039    0.01675
 49 Cu    0.00394    0.00437   -0.00123
 50 Cu   -0.01270    0.00960    0.00386
 51 Cu   -0.00799    0.00145    0.01242
 52 Cu    0.00336   -0.00233   -0.00885
 53 Cu    0.00278    0.00697   -0.01178
 54 Cl   -0.02547    0.01220   -0.01539
 55 Cl    0.03142   -0.01549    0.00334
 56 Cl   -0.00619   -0.02088   -0.00343
 57 Cl    0.00594    0.02723   -0.00707
 58 Cl   -0.00532   -0.00597    0.00001
 59 Cl   -0.00026    0.00310   -0.00940
 60 Cl    0.00294    0.00857    0.00647
 61 Cl   -0.00300   -0.00877   -0.01015

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.879297   -0.003100   10.027487    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.191027    2.274690   10.048089    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268007   -0.028958   10.095610    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584710    2.257872    9.868415    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.877255    3.000816   12.129784    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.598926    0.776581   12.117039    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513788    3.002368   12.125791    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.196522    0.757836   12.173326    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510841    1.514163   14.289826    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821876    3.776956   14.238189    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892518    1.516459   14.298038    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199566    3.775841   14.279106    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890773   -0.002207   16.404357    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198555    2.266949   16.447252    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277430   -0.001304   16.413996    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583479    2.266985   16.426344    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897741    3.019722   18.641413    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.614397    0.755013   18.561100    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506778    3.041442   18.559655    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.179958    0.749058   18.571448    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.545176    1.498642   20.590722    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.829676    3.769092   20.637007    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.905956    1.494291   20.832476    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.230223    3.783223   20.816058    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.475642    4.545213   10.095039    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.906753    4.546753   10.094289    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194834    5.287015   12.154017    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.840772    5.294970   12.114003    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129649    6.046101   14.281184    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511315    6.047650   14.258846    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509577    4.529751   16.395703    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890614    4.528123   16.437758    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.219099    5.267639   18.557345    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824076    5.286119   18.512175    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.141514    6.047083   20.657623    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511241    6.047624   20.637454    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.509337   -0.003605   10.047725    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.790697    2.260728    9.869132    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122880    3.024216   12.044058    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.801413    0.776346   12.128106    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129808    1.515796   14.247691    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436908    3.776907   14.259104    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509220   -0.003678   16.426776    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820861    2.267970   16.406499    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.143390    3.043013   18.555675    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.825798    0.756967   18.531719    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.113848    1.497147   20.591460    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435922    3.786187   20.816613    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.114883    4.549504    9.852695    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.406142    5.288997   12.124365    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742897    6.045257   14.271622    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127891    4.527438   16.387487    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.421807    5.267452   18.568383    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.752686    6.073056   20.590072    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.683772    1.957237   22.627525    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.337055    4.086906    8.057097    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.792999    5.062954   22.616759    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.228248    0.980428    8.067636    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.881627    4.028963    8.070295    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.140107    2.015010   22.614180    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.825372    5.274337   22.512479    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.195586    0.769520    8.172109    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:12:25 -4385.057486  -4.41
iter:   2 02:13:11 -4385.057108  -5.79  -3.76
iter:   3 02:13:58 -4385.056826c -5.57  -3.84
iter:   4 02:14:59 -4385.056922c -6.32  -4.09c
iter:   5 02:16:16 -4385.056737c -6.85  -4.08c
iter:   6 02:17:19 -4385.056725c -6.58  -4.34c
iter:   7 02:18:15 -4385.056724c -7.19  -4.56c
iter:   8 02:19:03 -4385.056729c -7.64c -4.73c

Converged after 8 iterations.

Dipole moment: (18.561788, -3.475339, 0.001465) |e|*Ang

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

Kinetic:       +466.697900
Potential:     -502.320295
External:        +0.000000
XC:            -4348.487511
Entropy (-ST):   -0.510480
Local:           -0.691583
--------------------------
Free energy:   -4385.311969
Extrapolated:  -4385.056729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.29024    1.18993
  0   324      0.35075    0.89014
  0   325      0.45568    0.43855
  0   326      0.52191    0.25302

  1   323     -0.20829    1.99073
  1   324     -0.12006    1.97775
  1   325      0.11732    1.78446
  1   326      0.21806    1.50289


Fermi level: 0.32869

No gap

Forces in eV/Ang:
  0 Cu   -0.00583   -0.00266    0.00047
  1 Cu    0.00197    0.00284   -0.01101
  2 Cu   -0.00053   -0.00021   -0.01017
  3 Cu    0.00347   -0.00350    0.00523
  4 Cu    0.00791    0.00280   -0.00551
  5 Cu   -0.00043    0.00099    0.00477
  6 Cu    0.00056   -0.00190   -0.00518
  7 Cu   -0.00121   -0.00160   -0.00911
  8 Cu    0.00221    0.00076    0.00222
  9 Cu    0.00127   -0.00065    0.00886
 10 Cu    0.00181    0.00035   -0.00004
 11 Cu   -0.00083    0.00063    0.00482
 12 Cu   -0.00163   -0.00132   -0.00017
 13 Cu   -0.00166    0.00069   -0.00690
 14 Cu   -0.00003   -0.00264   -0.00771
 15 Cu    0.00107    0.00035   -0.00057
 16 Cu   -0.00220   -0.00231    0.00611
 17 Cu   -0.00313   -0.00612    0.00356
 18 Cu   -0.00065    0.00229    0.00371
 19 Cu    0.00207    0.00204   -0.00966
 20 Cu    0.00406   -0.00397   -0.00679
 21 Cu   -0.00194   -0.00274    0.00867
 22 Cu   -0.00076   -0.00155   -0.01225
 23 Cu   -0.00434    0.00071   -0.00659
 24 Cu   -0.00167    0.00276   -0.00189
 25 Cu    0.00208    0.00401   -0.00093
 26 Cu    0.00598   -0.00078    0.00874
 27 Cu   -0.00251   -0.00208    0.00818
 28 Cu    0.00171    0.00148    0.00222
 29 Cu    0.00051    0.00132    0.01016
 30 Cu   -0.00209   -0.00084   -0.00042
 31 Cu    0.00049   -0.00151   -0.00530
 32 Cu    0.00580   -0.00149    0.00810
 33 Cu    0.00109    0.00155    0.00665
 34 Cu    0.00581    0.00267   -0.00301
 35 Cu    0.00311   -0.00253    0.01335
 36 Cu   -0.00304    0.00254   -0.01558
 37 Cu    0.00403   -0.00066    0.00361
 38 Cu    0.00211    0.00228   -0.00888
 39 Cu   -0.00552    0.00113   -0.00972
 40 Cu   -0.00073    0.00109    0.00721
 41 Cu   -0.00080   -0.00014    0.00243
 42 Cu   -0.00147   -0.00164   -0.00871
 43 Cu    0.00080    0.00020   -0.00346
 44 Cu   -0.00798   -0.00229    0.00371
 45 Cu   -0.00613    0.00080   -0.00938
 46 Cu   -0.00393   -0.00502   -0.00616
 47 Cu   -0.00347    0.00324   -0.00783
 48 Cu    0.00034    0.00168    0.00943
 49 Cu    0.00357    0.00605   -0.00526
 50 Cu    0.00073    0.00242    0.00906
 51 Cu   -0.00180   -0.00038    0.00186
 52 Cu    0.00003   -0.00131   -0.00645
 53 Cu    0.00038    0.00261    0.00245
 54 Cl   -0.02734    0.01846    0.00179
 55 Cl    0.02486   -0.01696    0.01242
 56 Cl   -0.00131   -0.01457   -0.01220
 57 Cl    0.00133    0.01191    0.02580
 58 Cl   -0.00297   -0.00321    0.01410
 59 Cl    0.00486    0.00446   -0.00153
 60 Cl   -0.00001    0.00756    0.01885
 61 Cl   -0.00024   -0.00762   -0.00994

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.876985   -0.004576   10.026053    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.191825    2.274914   10.041084    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.267361   -0.030195   10.094137    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586114    2.257650    9.870221    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879441    3.001896   12.126104    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.598396    0.776940   12.116742    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514206    3.002344   12.122355    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.196371    0.757074   12.166207    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511382    1.514160   14.289214    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822248    3.776603   14.240443    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894021    1.516015   14.295444    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199269    3.774251   14.278707    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890093   -0.003361   16.404935    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198156    2.267271   16.445434    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279228   -0.003114   16.413573    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583774    2.266792   16.427675    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896902    3.018731   18.642440    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.613420    0.753277   18.563792    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506320    3.041632   18.562771    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.180301    0.750077   18.569453    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.545428    1.498374   20.592028    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828876    3.769097   20.643901    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.905240    1.494507   20.828773    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.227266    3.782502   20.814399    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.475313    4.545565   10.093116    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.907499    4.548293   10.093448    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.197212    5.287676   12.155389    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.840234    5.293911   12.115672    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130357    6.047306   14.281033    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512790    6.048708   14.260882    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509055    4.529718   16.396654    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891216    4.527792   16.437540    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.220164    5.267294   18.562081    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824203    5.286865   18.518882    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.143667    6.048477   20.658890    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.512890    6.046343   20.644883    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.507843   -0.002445   10.040177    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.793574    2.261437    9.870527    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123688    3.025212   12.042468    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.800448    0.776573   12.123056    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129151    1.516089   14.248294    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436625    3.777115   14.258156    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507587   -0.004749   16.425226    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821133    2.269669   16.407336    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.141205    3.042109   18.559000    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.823431    0.756302   18.529595    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.113168    1.495669   20.591740    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434537    3.786356   20.814611    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.115545    4.549348    9.856170    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.407265    5.290705   12.121338    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741179    6.047062   14.272464    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126391    4.527874   16.390433    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.422177    5.266968   18.568351    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.753327    6.074188   20.590945    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.676305    1.960756   22.627729    ( 0.0000,  0.0000,  0.0000)
  55 Cl     6.344847    4.083218    8.057689    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.791604    5.058407   22.615874    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.229609    0.985300    8.069497    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.881434    4.028462    8.070915    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.139929    2.015366   22.614386    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.830219    5.278164   22.519306    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.190683    0.765670    8.166361    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:20:18 -4385.105972  -3.55
iter:   2 02:21:03 -4385.060497  -4.12  -2.94
iter:   3 02:21:48 -4385.060920c -5.19  -3.50
iter:   4 02:22:37 -4385.058644c -5.86  -3.50
iter:   5 02:23:27 -4385.058116c -5.27  -3.65
iter:   6 02:24:11 -4385.057960c -6.44  -4.05c
iter:   7 02:24:56 -4385.057931c -6.85  -4.14c
iter:   8 02:25:41 -4385.057933c -6.75  -4.23c
iter:   9 02:26:38 -4385.057902c -6.76  -4.39c
iter:  10 02:27:37 -4385.057897c -7.65c -4.59c

Converged after 10 iterations.

Dipole moment: (18.493891, -3.276946, 0.000229) |e|*Ang

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

Kinetic:       +466.908374
Potential:     -502.551926
External:        +0.000000
XC:            -4348.467937
Entropy (-ST):   -0.510681
Local:           -0.691067
--------------------------
Free energy:   -4385.313238
Extrapolated:  -4385.057897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323      0.29151    1.18667
  0   324      0.35121    0.89082
  0   325      0.45639    0.43816
  0   326      0.52231    0.25344

  1   323     -0.20907    1.99086
  1   324     -0.12047    1.97797
  1   325      0.11779    1.78469
  1   326      0.21917    1.50097


Fermi level: 0.32929

No gap

Forces in eV/Ang:
  0 Cu    0.00025   -0.00012    0.00421
  1 Cu    0.00267    0.00142   -0.00265
  2 Cu    0.00216   -0.00088    0.00344
  3 Cu    0.00480   -0.00087    0.00782
  4 Cu    0.00319   -0.00255    0.00716
  5 Cu    0.00035    0.00180    0.00822
  6 Cu   -0.00078   -0.00517    0.00846
  7 Cu    0.00105    0.00381    0.01109
  8 Cu    0.00012    0.00240   -0.01476
  9 Cu   -0.00115    0.00189   -0.00693
 10 Cu   -0.00495    0.00352   -0.00140
 11 Cu    0.00136    0.01229   -0.00477
 12 Cu    0.00071    0.00429    0.00503
 13 Cu    0.00122   -0.00148    0.00219
 14 Cu   -0.01271    0.00627    0.00366
 15 Cu   -0.00111   -0.00017   -0.00432
 16 Cu   -0.00313    0.00166   -0.00959
 17 Cu   -0.00329   -0.00605   -0.00465
 18 Cu    0.00119    0.00477   -0.00547
 19 Cu    0.00014   -0.00372   -0.00317
 20 Cu   -0.00229   -0.00041    0.00058
 21 Cu   -0.00264   -0.00011    0.00504
 22 Cu   -0.00089   -0.00297   -0.00634
 23 Cu    0.00468    0.00092   -0.00273
 24 Cu    0.00063    0.00108    0.00152
 25 Cu    0.00412    0.00205    0.00489
 26 Cu   -0.00364    0.00097    0.00597
 27 Cu    0.00046    0.00344    0.00644
 28 Cu   -0.00093   -0.00441   -0.01042
 29 Cu   -0.00793   -0.00452   -0.00435
 30 Cu   -0.00038   -0.00207    0.00987
 31 Cu   -0.00260    0.00048    0.00036
 32 Cu    0.00232    0.00030   -0.00748
 33 Cu   -0.00144   -0.00388   -0.00847
 34 Cu   -0.00167   -0.00057   -0.00152
 35 Cu   -0.00109   -0.00100    0.00584
 36 Cu    0.00209    0.00050   -0.00356
 37 Cu   -0.00658   -0.00146    0.00556
 38 Cu    0.00283   -0.00159    0.01253
 39 Cu   -0.00251    0.00037    0.01013
 40 Cu    0.00298   -0.00011   -0.00466
 41 Cu    0.00121    0.00012   -0.00012
 42 Cu    0.00819    0.00427   -0.00145
 43 Cu   -0.00143   -0.01220   -0.00091
 44 Cu   -0.00399    0.00196   -0.00427
 45 Cu    0.00344   -0.00107   -0.00048
 46 Cu   -0.00230   -0.00093   -0.00234
 47 Cu   -0.00334    0.00001   -0.00490
 48 Cu    0.00074    0.00461    0.00909
 49 Cu    0.00219    0.00551    0.00778
 50 Cu    0.01291   -0.00664   -0.00904
 51 Cu    0.00501   -0.00319   -0.00358
 52 Cu   -0.00024   -0.00121   -0.00541
 53 Cu   -0.00218   -0.00143   -0.00003
 54 Cl   -0.00997    0.00811   -0.02023
 55 Cl    0.01048   -0.00856    0.00896
 56 Cl   -0.00442   -0.00002   -0.01327
 57 Cl    0.00404    0.00121    0.00046
 58 Cl    0.00137   -0.00223    0.00464
 59 Cl   -0.00229    0.00169   -0.01647
 60 Cl    0.00522    0.00239    0.00800
 61 Cl   -0.00429   -0.00236   -0.01813

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    81.505    81.505   0.5% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    320.584   320.584   2.0% ||
Hamiltonian:                               151.951     0.340   0.0% |
 Atomic:                                     2.859     0.818   0.0% |
  XC Correction:                             2.042     2.042   0.0% |
 Calculate atomic Hamiltonians:             27.267    27.267   0.2% |
 Communicate:                                4.472     4.472   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.102     0.102   0.0% |
 XC 3D grid:                               116.909    17.871   0.1% |
  VdW-DF integral:                          99.038     3.629   0.0% |
   Convolution:                              5.648     5.648   0.0% |
   FFT:                                      2.784     2.784   0.0% |
   gather:                                  42.523    42.523   0.3% |
   hmm1:                                     1.720     1.720   0.0% |
   hmm2:                                     3.985     3.985   0.0% |
   iFFT:                                     2.921     2.921   0.0% |
   potential:                               30.751     0.421   0.0% |
    collect:                                 5.006     5.006   0.0% |
    p1:                                     13.242    13.242   0.1% |
    p2:                                      5.973     5.973   0.0% |
    sum:                                     6.109     6.109   0.0% |
   splines:                                  5.078     5.078   0.0% |
LCAO initialization:                       220.702     0.491   0.0% |
 LCAO eigensolver:                          12.414     0.002   0.0% |
  Blacs Orbital Layouts:                     0.720     0.001   0.0% |
   General diagonalize:                      0.703     0.703   0.0% |
   Redistribute coefs:                       0.010     0.010   0.0% |
   Send coefs to domains:                    0.006     0.006   0.0% |
  Calculate projections:                     0.015     0.015   0.0% |
  Distribute overlap matrix:                11.414     0.002   0.0% |
   Scalapack redistribute:                   0.017     0.017   0.0% |
   blocked summation:                       11.395    11.395   0.1% |
  Potential matrix:                          0.177     0.177   0.0% |
  SparseAtomicCorrection:                    0.019     0.019   0.0% |
  Sum over cells:                            0.067     0.067   0.0% |
 LCAO to grid:                             205.534   205.534   1.3% ||
 Set positions (LCAO WFS):                   2.263     0.043   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.054     0.054   0.0% |
  ST tci:                                    0.398     0.398   0.0% |
  Scalapack redistribute:                    0.017     0.017   0.0% |
  blocked summation:                         1.607     1.607   0.0% |
  mktci:                                     0.141     0.141   0.0% |
PWDescriptor:                                0.991     0.991   0.0% |
Redistribute:                                0.134     0.134   0.0% |
SCF-cycle:                               15278.396  1032.988   6.4% |--|
 Davidson:                               10285.591  2398.385  14.8% |-----|
  Apply H:                                1173.345  1154.492   7.1% |--|
   HMM T:                                   18.854    18.854   0.1% |
  Subspace diag:                          1821.544     0.081   0.0% |
   calc_h_matrix:                         1400.003   246.160   1.5% ||
    Apply H:                              1153.843  1134.970   7.0% |--|
     HMM T:                                 18.873    18.873   0.1% |
   diagonalize:                             61.737    61.737   0.4% |
   rotate_psi:                             359.724   359.724   2.2% ||
  calc. matrices:                         3880.027  1608.808  10.0% |---|
   Apply H:                               2271.219  2234.736  13.8% |-----|
    HMM T:                                  36.483    36.483   0.2% |
  diagonalize:                             352.164   352.164   2.2% ||
  rotate_psi:                              660.126   660.126   4.1% |-|
 Density:                                 1352.400     0.014   0.0% |
  Atomic density matrices:                   6.783     6.783   0.0% |
  Mix:                                     594.364   594.364   3.7% ||
  Multipole moments:                         0.375     0.375   0.0% |
  Pseudo density:                          750.864   750.850   4.6% |-|
   Symmetrize density:                       0.014     0.014   0.0% |
 Hamiltonian:                             2555.855     5.256   0.0% |
  Atomic:                                   51.369    17.076   0.1% |
   XC Correction:                           34.292    34.292   0.2% |
  Calculate atomic Hamiltonians:           479.866   479.866   3.0% ||
  Communicate:                             106.195   106.195   0.7% |
  Poisson:                                   1.562     1.562   0.0% |
  XC 3D grid:                             1911.608   265.213   1.6% ||
   VdW-DF integral:                       1646.395    57.577   0.4% |
    Convolution:                            89.787    89.787   0.6% |
    FFT:                                    46.367    46.367   0.3% |
    gather:                                765.850   765.850   4.7% |-|
    hmm1:                                   28.893    28.893   0.2% |
    hmm2:                                   67.723    67.723   0.4% |
    iFFT:                                   48.197    48.197   0.3% |
    potential:                             541.998     6.910   0.0% |
     collect:                               88.544    88.544   0.5% |
     p1:                                   224.995   224.995   1.4% ||
     p2:                                    95.597    95.597   0.6% |
     sum:                                  125.951   125.951   0.8% |
    splines:                                 0.003     0.003   0.0% |
 Orthonormalize:                            51.563     0.007   0.0% |
  calc_s_matrix:                             6.874     6.874   0.0% |
  inverse-cholesky:                          1.865     1.865   0.0% |
  projections:                              32.183    32.183   0.2% |
  rotate_psi_s:                             10.635    10.635   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     111.294   111.294   0.7% |
-------------------------------------------------------------------
Total:                                             16165.558 100.0%

Memory usage: 1.25 GiB
Date: Sun Oct  9 02:27:56 2022
