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

User:   thorkong@node027.cluster
Date:   Sat Oct  8 21:47:32 2022
Arch:   x86_64
Pid:    99008
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: -2506488.095795

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: 241.50 MiB
  Calculator: 743.46 MiB
    Density: 42.61 MiB
      Arrays: 17.67 MiB
      Localized functions: 18.14 MiB
      Mixer: 6.80 MiB
    Hamiltonian: 12.00 MiB
      Arrays: 11.56 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.44 MiB
    Wavefunctions: 688.85 MiB
      Arrays psit_nG: 322.21 MiB
      Eigensolver: 349.13 MiB
      Projections: 1.55 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: 60
Number of atomic orbitals: 888
Number of bands in calculation: 386
Number of valence electrons: 636
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                              
                                              
                                              
                                              
                                 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                                 
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.920091   -0.010942    9.968792    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.184086    2.255865    9.973610    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.258363   -0.010652    9.974142    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588976    2.294609    9.968780    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894934    3.021427   12.136242    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586677    0.756280   12.119879    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512173    3.022668   12.118925    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202483    0.756690   12.136241    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510935    1.512055   14.271490    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.816455    3.775704   14.272375    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890776    1.509212   14.273636    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203317    3.776915   14.271491    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893159    0.000179   16.412758    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205193    2.268091   16.412349    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279234    0.001438   16.411784    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585106    2.265794   16.412757    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892535    3.022534   18.548442    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583923    0.754682   18.560228    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509443    3.021083   18.566077    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.202245    0.754048   18.548442    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507298    1.482831   20.716306    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.837612    3.787855   20.711295    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.911808    1.521291   20.703014    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.176259    3.788273   20.716315    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514436    4.560947    9.968649    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.919494    4.522095    9.976798    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204606    5.289467   12.136377    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819370    5.289698   12.136341    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128333    6.043619   14.271975    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510967    6.045016   14.272770    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510639    4.531620   16.413244    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892510    4.533330   16.411985    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200120    5.286867   18.548408    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819128    5.287056   18.548545    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.101692    6.054652   20.716178    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.507330    6.016206   20.708183    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514406    0.027573    9.976781    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.845525    2.255438    9.968667    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129081    3.021214   12.136342    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.821496    0.756879   12.136377    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128993    1.510463   14.272771    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436466    3.777867   14.271975    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510607   -0.001344   16.411984    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818188    2.266877   16.413245    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126676    3.022314   18.548545    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817011    0.754285   18.548408    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.102300    1.521610   20.708192    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432755    3.749166   20.716168    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.109901    4.522433    9.981899    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437696    5.289069   12.124768    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742425    6.042363   14.272937    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130872    4.534583   16.411100    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434944    5.287471   18.565114    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.763340    6.054376   20.710748    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.512859    3.022958   23.057606    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.509025    3.020755    7.627159    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.439416    5.289954   23.058189    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.582480    0.753772    7.626542    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.433787    5.286718    7.640930    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.588117    0.757002   23.043987    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:52:28 -4490.327376
iter:   2 21:53:14 -4486.433751  +0.65  -0.86
iter:   3 21:53:58 -4382.815400  +0.16  -0.96
iter:   4 21:54:43 -4322.666505  -1.20  -1.18
iter:   5 21:55:35 -4311.850222  -1.33  -1.41
iter:   6 21:56:29 -4311.342595  -2.05  -1.50
iter:   7 21:57:14 -4314.962650  -2.23  -1.56
iter:   8 21:57:59 -4313.702898  -1.50  -1.58
iter:   9 21:58:43 -4311.731523  -2.85  -1.76
iter:  10 21:59:31 -4310.026150  -2.28  -1.81
iter:  11 22:00:16 -4309.773573  -2.18  -1.98
iter:  12 22:01:04 -4309.045586  -2.96  -2.25
iter:  13 22:01:56 -4308.803595  -2.67  -2.48
iter:  14 22:02:50 -4308.721161  -4.11  -2.65
iter:  15 22:03:35 -4308.727938c -4.02  -2.80
iter:  16 22:04:20 -4308.713374c -4.26  -2.92
iter:  17 22:05:11 -4308.712151c -4.56  -3.04
iter:  18 22:05:56 -4308.710699c -4.97  -3.12
iter:  19 22:06:52 -4308.708521c -4.46  -3.16
iter:  20 22:07:49 -4308.707077c -5.59  -3.44
iter:  21 22:08:36 -4308.705607c -5.61  -3.59
iter:  22 22:09:28 -4308.704697c -5.60  -3.70
iter:  23 22:10:21 -4308.704480c -5.93  -3.75
iter:  24 22:11:10 -4308.704650c -5.76  -3.81
iter:  25 22:11:57 -4308.704609c -6.43  -3.89
iter:  26 22:12:43 -4308.704568c -6.91  -4.01c
iter:  27 22:13:29 -4308.704542c -7.05  -4.09c
iter:  28 22:14:15 -4308.704537c -6.83  -4.17c
iter:  29 22:15:01 -4308.704538c -7.26  -4.32c
iter:  30 22:15:57 -4308.704537c -7.33  -4.40c
iter:  31 22:16:50 -4308.704531c -7.57c -4.53c

Converged after 31 iterations.

Dipole moment: (-16.279487, -8.235015, 0.001151) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +386.058919
Potential:     -435.950185
External:        +0.000000
XC:            -4257.797485
Entropy (-ST):   -0.545478
Local:           -0.743042
--------------------------
Free energy:   -4308.977270
Extrapolated:  -4308.704531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.58721    1.11490
  0   317     -0.53489    0.85489
  0   318     -0.50030    0.69129
  0   319     -0.37820    0.26958

  1   316     -1.11358    1.99182
  1   317     -0.97416    1.96741
  1   318     -0.97325    1.96711
  1   319     -0.51684    0.76787


Fermi level: -0.56412

No gap

Forces in eV/Ang:
  0 Cu   -0.28577    0.16339   -0.38089
  1 Cu    0.28206    0.16288   -0.39956
  2 Cu    0.28399    0.16400   -0.39975
  3 Cu   -0.00141   -0.32905   -0.38083
  4 Cu    0.00193    0.00380   -0.23595
  5 Cu    0.00237    0.00142   -0.04931
  6 Cu    0.00243    0.00146   -0.04882
  7 Cu    0.00422   -0.00016   -0.23596
  8 Cu    0.00636    0.01621   -0.02204
  9 Cu   -0.00599   -0.00341   -0.02164
 10 Cu   -0.00338   -0.00191   -0.02510
 11 Cu    0.01717   -0.00253   -0.02203
 12 Cu   -0.01536    0.00165    0.02036
 13 Cu    0.00511    0.00299    0.02087
 14 Cu    0.00421    0.00247    0.02031
 15 Cu   -0.00629   -0.01407    0.02036
 16 Cu   -0.00061   -0.00617    0.23610
 17 Cu   -0.00267   -0.00149    0.04753
 18 Cu   -0.00289   -0.00162    0.04512
 19 Cu   -0.00567    0.00261    0.23610
 20 Cu    0.00118    0.32690    0.38158
 21 Cu   -0.28184   -0.16270    0.39917
 22 Cu   -0.27935   -0.16126    0.41120
 23 Cu    0.28362   -0.16237    0.38154
 24 Cu   -0.00132   -0.32727   -0.38203
 25 Cu   -0.28112    0.16087   -0.39314
 26 Cu   -0.00295   -0.00023   -0.23600
 27 Cu    0.00551   -0.00257   -0.23617
 28 Cu    0.01647   -0.00215   -0.02116
 29 Cu    0.00626    0.01325   -0.02545
 30 Cu   -0.00633   -0.01501    0.02120
 31 Cu   -0.01356    0.00068    0.02446
 32 Cu    0.00159    0.00243    0.23594
 33 Cu   -0.00430    0.00016    0.23588
 34 Cu    0.28518   -0.16317    0.38035
 35 Cu    0.00112    0.32340    0.39260
 36 Cu   -0.00128   -0.32375   -0.39307
 37 Cu   -0.28419    0.16258   -0.38210
 38 Cu    0.00049    0.00613   -0.23616
 39 Cu   -0.00172   -0.00237   -0.23600
 40 Cu    0.01457   -0.00114   -0.02544
 41 Cu    0.00634    0.01541   -0.02116
 42 Cu   -0.00623   -0.01202    0.02445
 43 Cu   -0.01620    0.00209    0.02121
 44 Cu   -0.00205   -0.00375    0.23588
 45 Cu    0.00286    0.00021    0.23595
 46 Cu    0.28054   -0.16065    0.39255
 47 Cu    0.00126    0.32865    0.38039
 48 Cu    0.27951    0.16142   -0.41159
 49 Cu    0.00221    0.00133   -0.05115
 50 Cu   -0.00520   -0.00295   -0.02103
 51 Cu    0.00248    0.00148    0.02424
 52 Cu   -0.00285   -0.00159    0.04568
 53 Cu   -0.28376   -0.16380    0.39939
 54 Cl   -0.00194   -0.00102   -1.72479
 55 Cl    0.00177    0.00106    1.72323
 56 Cl   -0.00244   -0.00131   -1.72450
 57 Cl    0.00229    0.00135    1.72295
 58 Cl    0.00204    0.00121    1.71019
 59 Cl   -0.00220   -0.00117   -1.71197

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.891514    0.005397    9.930703    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.212292    2.272153    9.933654    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.286762    0.005748    9.934167    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588835    2.261704    9.930697    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.895127    3.021807   12.112647    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586914    0.756422   12.114948    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512416    3.022814   12.114043    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202905    0.756674   12.112645    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511571    1.513676   14.269286    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815856    3.775363   14.270211    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890438    1.509021   14.271126    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205034    3.776662   14.269288    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891623    0.000344   16.414794    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205704    2.268390   16.414436    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279655    0.001685   16.413815    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584477    2.264387   16.414793    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892474    3.021917   18.572052    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583656    0.754533   18.564981    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509154    3.020921   18.570589    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.201678    0.754309   18.572052    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507416    1.515521   20.754464    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.809428    3.771585   20.751212    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.883873    1.505165   20.744134    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.204621    3.772036   20.754469    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514304    4.528220    9.930446    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.891382    4.538182    9.937484    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204311    5.289444   12.112777    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819921    5.289441   12.112724    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129980    6.043404   14.269859    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511593    6.046341   14.270225    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510006    4.530119   16.415364    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891154    4.533398   16.414431    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200279    5.287110   18.572002    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818698    5.287072   18.572133    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.130210    6.038335   20.754213    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.507442    6.048546   20.747443    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514278   -0.004802    9.937474    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.817106    2.271696    9.930457    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129130    3.021827   12.112726    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.821324    0.756642   12.112777    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130450    1.510349   14.270227    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437100    3.779408   14.269859    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509984   -0.002546   16.414429    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816568    2.267086   16.415366    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126471    3.021939   18.572133    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817297    0.754306   18.572003    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.130354    1.505545   20.747447    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432881    3.782031   20.754207    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.137852    4.538575    9.940740    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437917    5.289202   12.119653    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741905    6.042068   14.270834    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131120    4.534731   16.413524    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434659    5.287312   18.569682    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.734964    6.037996   20.750687    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.512665    3.022856   22.885127    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.509202    3.020861    7.799482    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.439172    5.289823   22.885739    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.582709    0.753907    7.798837    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.433991    5.286839    7.811949    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.587897    0.756885   22.872790    ( 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 22:18:05 -4387.544075  -0.93
iter:   2 22:19:04 -4348.277362  -0.31  -1.11
iter:   3 22:20:02 -4314.123611  -1.12  -1.43
iter:   4 22:20:54 -4311.906120  -2.74  -2.00
iter:   5 22:21:45 -4311.569870  -3.02  -2.19
iter:   6 22:22:43 -4311.025295  -2.83  -2.21
iter:   7 22:23:30 -4310.735722  -2.61  -2.33
iter:   8 22:24:24 -4310.635799  -3.40  -2.62
iter:   9 22:25:15 -4310.604604c -3.32  -2.77
iter:  10 22:26:05 -4310.602769c -4.28  -3.03
iter:  11 22:26:59 -4310.594749c -4.07  -3.11
iter:  12 22:28:02 -4310.599704c -4.36  -3.21
iter:  13 22:28:52 -4310.594252c -4.74  -3.34
iter:  14 22:29:40 -4310.594155c -5.70  -3.58
iter:  15 22:30:32 -4310.593343c -5.45  -3.61
iter:  16 22:31:20 -4310.593317c -6.30  -3.76
iter:  17 22:32:07 -4310.593284c -6.29  -3.82
iter:  18 22:33:00 -4310.593366c -5.79  -3.95
iter:  19 22:33:55 -4310.593299c -7.19  -4.07c
iter:  20 22:34:44 -4310.593231c -6.59  -4.15c
iter:  21 22:35:38 -4310.593182c -6.76  -4.25c
iter:  22 22:36:28 -4310.593167c -6.98  -4.40c
iter:  23 22:37:14 -4310.593171c -7.67c -4.62c

Converged after 23 iterations.

Dipole moment: (-16.288600, -8.199069, 0.000208) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +397.591383
Potential:     -445.657365
External:        +0.000000
XC:            -4261.437985
Entropy (-ST):   -0.527684
Local:           -0.825362
--------------------------
Free energy:   -4310.857013
Extrapolated:  -4310.593171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.16321    1.07831
  0   317     -0.11664    0.84682
  0   318     -0.08045    0.67668
  0   319      0.05753    0.22800

  1   316     -0.71645    1.99326
  1   317     -0.56234    1.96891
  1   318     -0.56128    1.96858
  1   319     -0.08666    0.70478


Fermi level: -0.14752

No gap

Forces in eV/Ang:
  0 Cu   -0.03658    0.02225   -0.12398
  1 Cu    0.03296    0.01911   -0.13795
  2 Cu    0.03452    0.02001   -0.13826
  3 Cu    0.00091   -0.04272   -0.12396
  4 Cu    0.00336    0.00164   -0.26021
  5 Cu    0.00106    0.00067   -0.03205
  6 Cu    0.00114    0.00070   -0.03194
  7 Cu    0.00305    0.00215   -0.26021
  8 Cu    0.00483   -0.00586   -0.05298
  9 Cu    0.01093    0.00636   -0.05102
 10 Cu    0.01152    0.00670   -0.05349
 11 Cu   -0.00270    0.00718   -0.05298
 12 Cu    0.00193   -0.00679    0.05310
 13 Cu   -0.01091   -0.00625    0.05188
 14 Cu   -0.01054   -0.00604    0.05131
 15 Cu   -0.00496    0.00513    0.05309
 16 Cu   -0.00088   -0.00577    0.26078
 17 Cu   -0.00101   -0.00054    0.03819
 18 Cu   -0.00114   -0.00062    0.03364
 19 Cu   -0.00546    0.00217    0.26078
 20 Cu   -0.00107    0.04101    0.12366
 21 Cu   -0.03301   -0.01902    0.13736
 22 Cu   -0.02996   -0.01725    0.14346
 23 Cu    0.03486   -0.02132    0.12362
 24 Cu    0.00091   -0.04118   -0.12437
 25 Cu   -0.03169    0.01949   -0.13010
 26 Cu   -0.00111    0.00209   -0.26042
 27 Cu    0.00539   -0.00215   -0.26041
 28 Cu   -0.00235    0.00692   -0.05222
 29 Cu    0.00478   -0.00655   -0.05544
 30 Cu   -0.00501    0.00557    0.05383
 31 Cu    0.00290   -0.00736    0.05627
 32 Cu   -0.00132    0.00195    0.26078
 33 Cu   -0.00314   -0.00213    0.26057
 34 Cu    0.03620   -0.02209    0.12321
 35 Cu   -0.00113    0.03700    0.12944
 36 Cu    0.00095   -0.03712   -0.13008
 37 Cu   -0.03523    0.02148   -0.12440
 38 Cu    0.00078    0.00580   -0.26041
 39 Cu    0.00123   -0.00194   -0.26041
 40 Cu   -0.00332    0.00748   -0.05543
 41 Cu    0.00478   -0.00542   -0.05222
 42 Cu   -0.00496    0.00625    0.05627
 43 Cu    0.00228   -0.00706    0.05383
 44 Cu   -0.00344   -0.00160    0.26057
 45 Cu    0.00099   -0.00208    0.26078
 46 Cu    0.03134   -0.01935    0.12941
 47 Cu   -0.00106    0.04256    0.12325
 48 Cu    0.02984    0.01732   -0.14399
 49 Cu    0.00101    0.00063   -0.03644
 50 Cu    0.01057    0.00615   -0.05044
 51 Cu   -0.01149   -0.00659    0.05434
 52 Cu   -0.00107   -0.00057    0.03374
 53 Cu   -0.03458   -0.01993    0.13770
 54 Cl   -0.00144   -0.00079   -1.11499
 55 Cl    0.00137    0.00080    1.11481
 56 Cl   -0.00193   -0.00108   -1.11605
 57 Cl    0.00187    0.00108    1.11594
 58 Cl    0.00170    0.00099    1.09230
 59 Cl   -0.00176   -0.00098   -1.09282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.858377    0.024344    9.886537    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.244998    2.291040    9.887322    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.319693    0.024765    9.887813    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588671    2.223550    9.886537    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.895352    3.022248   12.085286    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587188    0.756587   12.109230    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512698    3.022983   12.108381    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203394    0.756656   12.085285    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512308    1.515556   14.266731    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815161    3.774967   14.267701    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890046    1.508800   14.268216    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207026    3.776368   14.266733    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889841    0.000535   16.417155    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206296    2.268738   16.416856    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.280142    0.001972   16.416170    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583747    2.262755   16.417153    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892404    3.021201   18.599430    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583347    0.754360   18.570492    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508820    3.020733   18.575821    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.201019    0.754611   18.599430    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507553    1.553428   20.798710    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.776748    3.752720   20.797497    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.851480    1.486466   20.791815    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.237509    3.753208   20.798711    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514151    4.490271    9.886147    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.858784    4.556836    9.891897    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203969    5.289416   12.085410    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.820561    5.289143   12.085339    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131890    6.043155   14.267406    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512320    6.047878   14.267274    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509273    4.528377   16.417822    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889582    4.533476   16.417267    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200464    5.287392   18.599361    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818198    5.287090   18.599485    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.163279    6.019414   20.798316    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.507571    6.086046   20.792967    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514129   -0.042342    9.891894    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.784153    2.290549    9.886150    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129187    3.022539   12.085342    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.821125    0.756367   12.085410    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132139    1.510218   14.267278    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437835    3.781195   14.267404    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509261   -0.003940   16.417265    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814690    2.267329   16.417825    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.126233    3.021505   18.599485    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817629    0.754331   18.599362    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.162883    1.486916   20.792966    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.433028    3.820141   20.798316    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.170264    4.557293    9.893013    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438174    5.289357   12.113721    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741302    6.041725   14.268396    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131408    4.534902   16.416336    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434329    5.287127   18.574979    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.702061    6.019002   20.797000    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.512441    3.022739   22.685128    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.509407    3.020985    7.999301    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.438890    5.289672   22.685772    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.582975    0.754064    7.998625    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.434228    5.286980    8.010256    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.587642    0.756750   22.674277    ( 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 22:38:25 -4396.465875  -0.76
iter:   2 22:39:11 -4338.202244  -0.40  -1.14
iter:   3 22:40:01 -4313.041284  -1.32  -1.53
iter:   4 22:40:54 -4311.866343  -2.94  -2.08
iter:   5 22:41:39 -4311.537277  -3.44  -2.24
iter:   6 22:42:28 -4311.299037  -2.61  -2.30
iter:   7 22:43:14 -4311.330075c -2.62  -2.41
iter:   8 22:43:59 -4311.059968c -3.20  -2.65
iter:   9 22:44:53 -4311.025291c -3.48  -2.86
iter:  10 22:45:44 -4311.028338c -4.62  -2.98
iter:  11 22:46:32 -4311.022684c -4.47  -3.03
iter:  12 22:47:26 -4311.019698c -4.79  -3.22
iter:  13 22:48:19 -4311.018399c -4.76  -3.29
iter:  14 22:49:17 -4311.017937c -5.44  -3.42
iter:  15 22:50:10 -4311.018507c -4.76  -3.49
iter:  16 22:51:03 -4311.018065c -6.23  -3.70
iter:  17 22:51:51 -4311.017249c -5.70  -3.76
iter:  18 22:52:38 -4311.017098c -6.29  -3.87
iter:  19 22:53:28 -4311.017038c -6.64  -3.97
iter:  20 22:54:13 -4311.017029c -7.23  -4.19c
iter:  21 22:55:01 -4311.017087c -6.50  -4.29c
iter:  22 22:55:52 -4311.017087c -7.12  -4.43c
iter:  23 22:56:56 -4311.017018c -6.71  -4.62c
iter:  24 22:57:48 -4311.017022c -8.07c -4.87c

Converged after 24 iterations.

Dipole moment: (-16.062749, -8.119446, 0.000561) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +424.774999
Potential:     -466.942252
External:        +0.000000
XC:            -4267.764324
Entropy (-ST):   -0.511499
Local:           -0.829696
--------------------------
Free energy:   -4311.272772
Extrapolated:  -4311.017022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.37319    1.02292
  0   317      0.39710    0.90368
  0   318      0.43975    0.69969
  0   319      0.61045    0.17786

  1   316     -0.17811    1.99232
  1   317     -0.02641    1.96548
  1   318     -0.02520    1.96506
  1   319      0.46675    0.58231


Fermi level: 0.37777

No gap

Forces in eV/Ang:
  0 Cu    0.46405   -0.26265    0.40927
  1 Cu   -0.47024   -0.27140    0.40807
  2 Cu   -0.46972   -0.27111    0.40757
  3 Cu    0.00449    0.53302    0.40922
  4 Cu    0.00485   -0.00125   -0.28109
  5 Cu   -0.00041   -0.00019   -0.00347
  6 Cu   -0.00034   -0.00015   -0.00356
  7 Cu    0.00128    0.00488   -0.28109
  8 Cu    0.00323   -0.02826   -0.07963
  9 Cu    0.02718    0.01574   -0.07631
 10 Cu    0.02527    0.01464   -0.07763
 11 Cu   -0.02291    0.01700   -0.07963
 12 Cu    0.02016   -0.01546    0.08066
 13 Cu   -0.02663   -0.01533    0.07788
 14 Cu   -0.02477   -0.01426    0.07735
 15 Cu   -0.00335    0.02526    0.08066
 16 Cu   -0.00121   -0.00484    0.28066
 17 Cu    0.00055    0.00036    0.01265
 18 Cu    0.00056    0.00036    0.00593
 19 Cu   -0.00482    0.00144    0.28066
 20 Cu   -0.00423   -0.53447   -0.41300
 21 Cu    0.47033    0.27150   -0.41033
 22 Cu    0.47616    0.27486   -0.41231
 23 Cu   -0.46504    0.26357   -0.41297
 24 Cu    0.00422    0.53427    0.41075
 25 Cu    0.47063   -0.26655    0.41150
 26 Cu    0.00124    0.00482   -0.28143
 27 Cu    0.00473   -0.00146   -0.28125
 28 Cu   -0.02129    0.01597   -0.07907
 29 Cu    0.00322   -0.02614   -0.08101
 30 Cu   -0.00341    0.02733    0.08124
 31 Cu    0.02004   -0.01546    0.08274
 32 Cu   -0.00495    0.00119    0.28084
 33 Cu   -0.00146   -0.00490    0.28050
 34 Cu   -0.46408    0.26272   -0.41143
 35 Cu   -0.00439   -0.54074   -0.41353
 36 Cu    0.00440    0.54066    0.41144
 37 Cu    0.46502   -0.26351    0.41080
 38 Cu    0.00104    0.00488   -0.28126
 39 Cu    0.00478   -0.00125   -0.28143
 40 Cu   -0.02107    0.01593   -0.08101
 41 Cu    0.00315   -0.02635   -0.07907
 42 Cu   -0.00341    0.02515    0.08273
 43 Cu    0.02192   -0.01655    0.08124
 44 Cu   -0.00499    0.00125    0.28050
 45 Cu   -0.00148   -0.00484    0.28083
 46 Cu   -0.47056    0.26656   -0.41349
 47 Cu   -0.00448   -0.53320   -0.41147
 48 Cu   -0.47616   -0.27482    0.41018
 49 Cu   -0.00033   -0.00014   -0.01029
 50 Cu    0.02544    0.01474   -0.07583
 51 Cu   -0.02470   -0.01422    0.07925
 52 Cu    0.00066    0.00041    0.00576
 53 Cu    0.46981    0.27119   -0.40985
 54 Cl   -0.00355   -0.00203    0.31734
 55 Cl    0.00345    0.00207   -0.31495
 56 Cl   -0.00447   -0.00256    0.31312
 57 Cl    0.00435    0.00259   -0.31059
 58 Cl    0.00432    0.00258   -0.35355
 59 Cl   -0.00445   -0.00255    0.35536

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.896727    0.002611    9.922409    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.206257    2.268679    9.923403    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.280958    0.002407    9.923860    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.589020    2.267613    9.922404    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.895674    3.022096   12.068560    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587121    0.756551   12.109761    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512635    3.022949   12.108898    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203420    0.757014   12.068559    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512442    1.513239   14.261280    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817236    3.776168   14.262485    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891940    1.509897   14.262960    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205084    3.777647   14.261282    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891554   -0.000618   16.422707    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204274    2.267573   16.422198    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.278271    0.000894   16.421482    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583603    2.264819   16.422705    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892326    3.020947   18.616123    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583429    0.754409   18.570658    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508906    3.020785   18.575535    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.200759    0.754675   18.616122    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507226    1.509294   20.762556    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.815493    3.775086   20.761258    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.890610    1.509054   20.755240    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.199121    3.774991   20.762559    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514479    4.534397    9.922145    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.897540    4.534860    9.928126    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204107    5.289771   12.068660    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.820817    5.289077   12.068605    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130077    6.044353   14.261982    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512455    6.045763   14.261777    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509125    4.530607   16.423404    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891257    4.532339   16.422906    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200078    5.287440   18.616069    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818160    5.286730   18.616169    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124937    6.041147   20.762295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.507233    6.041511   20.756599    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514470    0.002192    9.928118    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.822548    2.268767    9.922152    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129255    3.022797   12.068607    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.821501    0.756313   12.068660    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130372    1.511396   14.261780    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437963    3.779030   14.261980    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509112   -0.001916   16.422904    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816544    2.266090   16.423406    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.125902    3.021655   18.616170    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817476    0.753975   18.616069    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.124142    1.508889   20.756602    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432682    3.776071   20.762292    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.131131    4.534706    9.929439    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438115    5.289325   12.113785    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743238    6.042846   14.263205    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129570    4.533843   16.421724    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434422    5.287183   18.574672    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.740798    6.041363   20.760791    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.512213    3.022607   22.735669    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.509630    3.021119    7.948958    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.438603    5.289506   22.736002    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.583255    0.754231    7.948604    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.434510    5.287149    7.957308    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.587352    0.756583   22.727385    ( 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 22:58:58 -4315.008344  -1.45
iter:   2 22:59:55 -4312.590040  -2.49  -1.96
iter:   3 23:00:43 -4311.739625  -2.53  -2.13
iter:   4 23:01:30 -4311.730245  -2.42  -2.35
iter:   5 23:02:19 -4311.529263c -3.39  -2.48
iter:   6 23:03:05 -4311.487569c -2.74  -2.61
iter:   7 23:03:51 -4311.451530c -3.50  -2.91
iter:   8 23:04:37 -4311.401793c -3.93  -3.07
iter:   9 23:05:23 -4311.393901c -4.05  -3.18
iter:  10 23:06:09 -4311.395985c -4.66  -3.30
iter:  11 23:06:55 -4311.394461c -4.54  -3.36
iter:  12 23:07:41 -4311.392403c -6.12  -3.41
iter:  13 23:08:26 -4311.391976c -5.28  -3.50
iter:  14 23:09:12 -4311.394244c -4.86  -3.53
iter:  15 23:10:08 -4311.392484c -5.65  -3.63
iter:  16 23:11:05 -4311.391232c -4.89  -3.72
iter:  17 23:11:50 -4311.391180c -5.64  -3.93
iter:  18 23:12:38 -4311.391087c -5.68  -4.09c
iter:  19 23:13:32 -4311.390986c -6.85  -4.22c
iter:  20 23:14:21 -4311.391001c -7.13  -4.32c
iter:  21 23:15:17 -4311.390977c -6.19  -4.37c
iter:  22 23:16:02 -4311.390978c -7.68c -4.71c

Converged after 22 iterations.

Dipole moment: (-16.246488, -8.155037, 0.000181) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +412.658281
Potential:     -457.594267
External:        +0.000000
XC:            -4265.376896
Entropy (-ST):   -0.521433
Local:           -0.817380
--------------------------
Free energy:   -4311.651695
Extrapolated:  -4311.390978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.13969    1.05069
  0   317      0.15459    0.97622
  0   318      0.21325    0.69312
  0   319      0.37516    0.19013

  1   316     -0.40678    1.99238
  1   317     -0.25240    1.96481
  1   318     -0.25162    1.96454
  1   319      0.23043    0.61751


Fermi level: 0.14983

No gap

Forces in eV/Ang:
  0 Cu    0.00670   -0.00463    0.04469
  1 Cu   -0.00496   -0.00281    0.03756
  2 Cu   -0.00555   -0.00315    0.03734
  3 Cu   -0.00071    0.00825    0.04471
  4 Cu    0.00258    0.00008   -0.07382
  5 Cu    0.00009    0.00010   -0.00481
  6 Cu    0.00007    0.00008   -0.00426
  7 Cu    0.00133    0.00227   -0.07382
  8 Cu    0.00382   -0.02281   -0.05810
  9 Cu    0.02119    0.01228   -0.05690
 10 Cu    0.02063    0.01196   -0.05823
 11 Cu   -0.01788    0.01479   -0.05810
 12 Cu    0.01662   -0.01403    0.05794
 13 Cu   -0.02117   -0.01218    0.05669
 14 Cu   -0.02022   -0.01163    0.05669
 15 Cu   -0.00388    0.02148    0.05793
 16 Cu   -0.00255   -0.00110    0.07397
 17 Cu   -0.00010   -0.00002    0.01092
 18 Cu   -0.00005    0.00001    0.00524
 19 Cu   -0.00225   -0.00161    0.07397
 20 Cu    0.00058   -0.00692   -0.04495
 21 Cu    0.00428    0.00255   -0.03762
 22 Cu    0.00060    0.00043   -0.02930
 23 Cu   -0.00573    0.00406   -0.04498
 24 Cu   -0.00077    0.00746    0.04477
 25 Cu    0.00250   -0.00228    0.03633
 26 Cu    0.00280    0.00263   -0.07394
 27 Cu    0.00214    0.00155   -0.07385
 28 Cu   -0.01699    0.01423   -0.05805
 29 Cu    0.00379   -0.02217   -0.05946
 30 Cu   -0.00392    0.02256    0.05798
 31 Cu    0.01700   -0.01425    0.05936
 32 Cu   -0.00374   -0.00125    0.07406
 33 Cu   -0.00152   -0.00221    0.07394
 34 Cu   -0.00641    0.00439   -0.04492
 35 Cu    0.00059   -0.00295   -0.03650
 36 Cu   -0.00078    0.00344    0.03635
 37 Cu    0.00599   -0.00429    0.04474
 38 Cu    0.00237    0.00115   -0.07385
 39 Cu    0.00364    0.00117   -0.07394
 40 Cu   -0.01735    0.01445   -0.05946
 41 Cu    0.00378   -0.02176   -0.05806
 42 Cu   -0.00389    0.02192    0.05936
 43 Cu    0.01754   -0.01461    0.05798
 44 Cu   -0.00270   -0.00016    0.07394
 45 Cu   -0.00298   -0.00257    0.07406
 46 Cu   -0.00230    0.00208   -0.03653
 47 Cu    0.00053   -0.00767   -0.04489
 48 Cu   -0.00124   -0.00066    0.02926
 49 Cu    0.00012    0.00011   -0.00994
 50 Cu    0.02027    0.01175   -0.05691
 51 Cu   -0.02060   -0.01185    0.05802
 52 Cu   -0.00007   -0.00000    0.00577
 53 Cu    0.00484    0.00287   -0.03739
 54 Cl   -0.00214   -0.00122   -0.43616
 55 Cl    0.00212    0.00124    0.43672
 56 Cl   -0.00270   -0.00155   -0.43699
 57 Cl    0.00266    0.00155    0.43761
 58 Cl    0.00252    0.00147    0.42289
 59 Cl   -0.00256   -0.00146   -0.42247

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.905264   -0.002267    9.931142    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.197637    2.263710    9.931111    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272335   -0.002565    9.931531    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.589057    2.277454    9.931140    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896082    3.022138   12.049579    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587160    0.756580   12.108328    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512676    3.022978   12.107521    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203654    0.757356   12.049578    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512998    1.510649   14.253317    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819833    3.777674   14.254733    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894479    1.511369   14.254987    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203113    3.779434   14.253320    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893364   -0.002307   16.430654    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201679    2.266081   16.429961    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275799   -0.000527   16.429220    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583040    2.267241   16.430652    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892047    3.020598   18.635108    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583388    0.754391   18.572877    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508866    3.020767   18.577002    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.200314    0.754615   18.635108    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507181    1.499494   20.753706    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.824058    3.780037   20.753473    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.899048    1.513932   20.748378    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.190606    3.779862   20.753707    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514504    4.544234    9.930906    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.905964    4.530040    9.935936    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204345    5.290143   12.049658    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.821247    5.289131   12.049613    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128221    6.046066   14.254056    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513006    6.043238   14.253589    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508555    4.533169   16.431386    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893131    4.530611   16.431116    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.199624    5.287404   18.635065    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817902    5.286393   18.635143    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116415    6.046010   20.753470    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.507183    6.031833   20.748707    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514500    0.011906    9.935929    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.831077    2.263880    9.930911    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129510    3.023151   12.049614    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.821937    0.756342   12.049658    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128455    1.513147   14.253593    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438513    3.776576   14.254053    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508547    0.000580   16.431114    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818473    2.264324   16.431389    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.125477    3.021607   18.635144    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.817213    0.753607   18.635065    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.115729    1.513695   20.748708    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432626    3.766270   20.753470    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.122638    4.529811    9.936229    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438157    5.289355   12.111656    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745716    6.044283   14.255477    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127033    4.532385   16.429709    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434383    5.287165   18.576193    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.749365    6.046315   20.753045    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.511881    3.022419   22.673426    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.509953    3.021309    8.011292    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.438185    5.289269   22.673569    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.583663    0.754470    8.011138    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.434899    5.287378    8.017049    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.586953    0.756356   22.667701    ( 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 23:17:13 -4319.221436  -1.65
iter:   2 23:18:01 -4311.778104  -1.88  -1.79
iter:   3 23:18:49 -4311.567819  -3.70  -2.77
iter:   4 23:19:45 -4311.544006c -4.01  -2.76
iter:   5 23:20:40 -4311.519916c -3.79  -2.81
iter:   6 23:21:36 -4311.516499c -3.92  -2.99
iter:   7 23:22:27 -4311.506369c -4.40  -3.14
iter:   8 23:23:31 -4311.506655c -4.40  -3.30
iter:   9 23:24:21 -4311.504245c -4.92  -3.50
iter:  10 23:25:07 -4311.503047c -5.51  -3.69
iter:  11 23:26:00 -4311.502878c -5.73  -3.73
iter:  12 23:26:47 -4311.502901c -5.28  -3.77
iter:  13 23:27:45 -4311.502680c -6.14  -4.00
iter:  14 23:28:55 -4311.502537c -6.47  -4.18c
iter:  15 23:29:44 -4311.502436c -6.00  -4.19c
iter:  16 23:30:31 -4311.502438c -7.41c -4.46c

Converged after 16 iterations.

Dipole moment: (-16.183688, -8.106510, -0.000953) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +421.526348
Potential:     -464.679730
External:        +0.000000
XC:            -4267.326727
Entropy (-ST):   -0.522465
Local:           -0.761097
--------------------------
Free energy:   -4311.763671
Extrapolated:  -4311.502438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.22618    1.06212
  0   317      0.22811    1.05251
  0   318      0.29624    0.71960
  0   319      0.47020    0.17965

  1   316     -0.30796    1.99158
  1   317     -0.15187    1.96051
  1   318     -0.15146    1.96035
  1   319      0.32635    0.58745


Fermi level: 0.23862

No gap

Forces in eV/Ang:
  0 Cu   -0.02085    0.01064    0.06255
  1 Cu    0.02347    0.01360    0.05995
  2 Cu    0.02253    0.01305    0.05985
  3 Cu   -0.00125   -0.02326    0.06257
  4 Cu    0.00202    0.00059    0.04465
  5 Cu    0.00054    0.00036    0.01595
  6 Cu    0.00050    0.00033    0.01708
  7 Cu    0.00148    0.00153    0.04464
  8 Cu    0.00275   -0.01159   -0.02553
  9 Cu    0.01024    0.00597   -0.02526
 10 Cu    0.00994    0.00580   -0.02588
 11 Cu   -0.00871    0.00825   -0.02553
 12 Cu    0.00736   -0.00769    0.02687
 13 Cu   -0.01000   -0.00573    0.02625
 14 Cu   -0.00934   -0.00535    0.02670
 15 Cu   -0.00301    0.01030    0.02687
 16 Cu   -0.00227   -0.00077   -0.04510
 17 Cu   -0.00065   -0.00034   -0.01003
 18 Cu   -0.00056   -0.00029   -0.01486
 19 Cu   -0.00183   -0.00153   -0.04510
 20 Cu    0.00109    0.02429   -0.06223
 21 Cu   -0.02351   -0.01348   -0.05945
 22 Cu   -0.02772   -0.01591   -0.04995
 23 Cu    0.02160   -0.01112   -0.06224
 24 Cu   -0.00126   -0.02438    0.06263
 25 Cu   -0.02598    0.01357    0.05297
 26 Cu    0.00246    0.00180    0.04458
 27 Cu    0.00176    0.00164    0.04466
 28 Cu   -0.00803    0.00785   -0.02595
 29 Cu    0.00272   -0.01123   -0.02614
 30 Cu   -0.00303    0.01107    0.02645
 31 Cu    0.00773   -0.00789    0.02706
 32 Cu   -0.00278   -0.00118   -0.04503
 33 Cu   -0.00149   -0.00150   -0.04509
 34 Cu    0.02064   -0.01057   -0.06217
 35 Cu    0.00111    0.02899   -0.05263
 36 Cu   -0.00128   -0.02917    0.05299
 37 Cu   -0.02182    0.01119    0.06262
 38 Cu    0.00227    0.00078    0.04465
 39 Cu    0.00274    0.00130    0.04458
 40 Cu   -0.00840    0.00805   -0.02614
 41 Cu    0.00274   -0.01081   -0.02595
 42 Cu   -0.00301    0.01071    0.02706
 43 Cu    0.00803   -0.00808    0.02645
 44 Cu   -0.00207   -0.00049   -0.04509
 45 Cu   -0.00245   -0.00177   -0.04503
 46 Cu    0.02569   -0.01345   -0.05264
 47 Cu    0.00108    0.02318   -0.06216
 48 Cu    0.02775    0.01607    0.05038
 49 Cu    0.00057    0.00037    0.01229
 50 Cu    0.00957    0.00558   -0.02570
 51 Cu   -0.00971   -0.00556    0.02687
 52 Cu   -0.00062   -0.00032   -0.01372
 53 Cu   -0.02259   -0.01295   -0.05935
 54 Cl   -0.00346   -0.00196   -0.10933
 55 Cl    0.00338    0.00199    0.10603
 56 Cl   -0.00401   -0.00228   -0.10931
 57 Cl    0.00391    0.00229    0.10602
 58 Cl    0.00377    0.00222    0.09897
 59 Cl   -0.00387   -0.00220   -0.10226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.905420   -0.002496    9.940917    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.197746    2.263779    9.940431    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272337   -0.002557    9.940833    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588931    2.277718    9.940916    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896396    3.022217   12.051240    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587235    0.756629   12.110024    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512746    3.023024   12.109361    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203875    0.757598   12.051239    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513414    1.508924   14.249069    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821419    3.778597   14.250555    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896021    1.512267   14.250698    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201821    3.780668   14.249072    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894468   -0.003458   16.435069    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200124    2.265189   16.434271    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274342   -0.001362   16.433578    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582590    2.268782   16.435067    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891740    3.020428   18.633388    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583300    0.754345   18.572017    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508788    3.020727   18.575446    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.200009    0.754442   18.633388    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507288    1.499343   20.743941    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.823943    3.779982   20.744191    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.898454    1.513601   20.740353    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.190530    3.780042   20.743940    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514375    4.544373    9.940699    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.905539    4.530142    9.944446    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204661    5.290420   12.051308    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.821541    5.289318   12.051274    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127028    6.047240   14.249765    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513419    6.041566   14.249231    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508102    4.534826   16.435758    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894289    4.529430   16.435598    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.199225    5.287272   18.633354    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817677    5.286154   18.633422    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116231    6.046248   20.743721    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.507291    6.032216   20.740218    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514370    0.011502    9.944441    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.831123    2.263711    9.940702    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129814    3.023322   12.051275    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822329    0.756488   12.051308    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127207    1.514351   14.249235    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438927    3.774966   14.249762    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508097    0.002184   16.435596    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819676    2.263114   16.435761    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.125154    3.021540   18.633422    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.816894    0.753334   18.633355    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.116116    1.513609   20.740218    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432730    3.765997   20.743722    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.123234    4.530161    9.944287    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438235    5.289407   12.112804    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747203    6.045149   14.251251    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125522    4.531519   16.434129    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434300    5.287122   18.574781    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.749354    6.046320   20.743783    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.511403    3.022148   22.652584    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.510420    3.021584    8.031742    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.437626    5.288951   22.652690    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.584209    0.754790    8.031628    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.435425    5.287688    8.036163    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.586413    0.756050   22.648189    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:31:44 -4311.644552  -2.92
iter:   2 23:32:31 -4311.554638  -3.79  -2.74
iter:   3 23:33:24 -4311.549588c -4.21  -2.90
iter:   4 23:34:30 -4311.530773c -4.47  -2.97
iter:   5 23:35:28 -4311.527010c -4.13  -3.11
iter:   6 23:36:24 -4311.523240c -4.81  -3.47
iter:   7 23:37:19 -4311.523254c -6.14  -3.74
iter:   8 23:38:08 -4311.523244c -6.14  -3.81
iter:   9 23:38:54 -4311.523278c -6.16  -4.00
iter:  10 23:39:44 -4311.523117c -6.33  -4.10c
iter:  11 23:40:36 -4311.523089c -6.98  -4.22c
iter:  12 23:41:34 -4311.523079c -7.40  -4.27c
iter:  13 23:42:20 -4311.523111c -6.66  -4.34c
iter:  14 23:43:10 -4311.523096c -7.73c -4.59c

Converged after 14 iterations.

Dipole moment: (-16.129730, -8.061184, 0.000464) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +424.490026
Potential:     -466.942938
External:        +0.000000
XC:            -4268.035735
Entropy (-ST):   -0.523222
Local:           -0.772838
--------------------------
Free energy:   -4311.784707
Extrapolated:  -4311.523096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.23994    1.08604
  0   317      0.24617    1.05505
  0   318      0.30903    0.74644
  0   319      0.48937    0.17866

  1   316     -0.28642    1.99132
  1   317     -0.12897    1.95880
  1   318     -0.12873    1.95870
  1   319      0.34615    0.58240


Fermi level: 0.25719

No gap

Forces in eV/Ang:
  0 Cu   -0.01242    0.00696    0.05650
  1 Cu    0.01360    0.00792    0.05583
  2 Cu    0.01332    0.00775    0.05542
  3 Cu   -0.00023   -0.01413    0.05650
  4 Cu    0.00177    0.00149    0.05698
  5 Cu    0.00145    0.00088    0.02642
  6 Cu    0.00143    0.00087    0.02748
  7 Cu    0.00213    0.00085    0.05698
  8 Cu    0.00127    0.00287    0.01281
  9 Cu   -0.00093   -0.00048    0.01293
 10 Cu   -0.00109   -0.00057    0.01275
 11 Cu    0.00308   -0.00026    0.01281
 12 Cu   -0.00364    0.00048   -0.01191
 13 Cu    0.00075    0.00048   -0.01275
 14 Cu    0.00110    0.00068   -0.01203
 15 Cu   -0.00144   -0.00332   -0.01192
 16 Cu   -0.00134   -0.00232   -0.05689
 17 Cu   -0.00153   -0.00085   -0.02323
 18 Cu   -0.00150   -0.00083   -0.02750
 19 Cu   -0.00272    0.00005   -0.05688
 20 Cu   -0.00001    0.01407   -0.05731
 21 Cu   -0.01334   -0.00763   -0.05626
 22 Cu   -0.01358   -0.00777   -0.05056
 23 Cu    0.01215   -0.00696   -0.05731
 24 Cu   -0.00017   -0.01451    0.05688
 25 Cu   -0.01294    0.00730    0.05108
 26 Cu    0.00035    0.00079    0.05693
 27 Cu    0.00263   -0.00004    0.05698
 28 Cu    0.00346   -0.00047    0.01211
 29 Cu    0.00126    0.00308    0.01266
 30 Cu   -0.00144   -0.00290   -0.01263
 31 Cu   -0.00344    0.00038   -0.01247
 32 Cu   -0.00091    0.00004   -0.05683
 33 Cu   -0.00223   -0.00081   -0.05688
 34 Cu    0.01185   -0.00672   -0.05692
 35 Cu    0.00002    0.01429   -0.05154
 36 Cu   -0.00020   -0.01475    0.05108
 37 Cu   -0.01271    0.00720    0.05688
 38 Cu    0.00124    0.00237    0.05698
 39 Cu    0.00082   -0.00002    0.05693
 40 Cu    0.00325   -0.00037    0.01266
 41 Cu    0.00128    0.00331    0.01211
 42 Cu   -0.00143   -0.00310   -0.01247
 43 Cu   -0.00327    0.00027   -0.01263
 44 Cu   -0.00186   -0.00147   -0.05688
 45 Cu   -0.00045   -0.00075   -0.05683
 46 Cu    0.01235   -0.00704   -0.05153
 47 Cu    0.00005    0.01370   -0.05692
 48 Cu    0.01385    0.00806    0.05010
 49 Cu    0.00146    0.00089    0.02321
 50 Cu   -0.00128   -0.00069    0.01221
 51 Cu    0.00091    0.00057   -0.01258
 52 Cu   -0.00152   -0.00084   -0.02643
 53 Cu   -0.01306   -0.00747   -0.05584
 54 Cl   -0.00367   -0.00209   -0.04082
 55 Cl    0.00353    0.00209    0.04310
 56 Cl   -0.00414   -0.00236   -0.04148
 57 Cl    0.00399    0.00235    0.04377
 58 Cl    0.00388    0.00229    0.03226
 59 Cl   -0.00402   -0.00229   -0.03006

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.905606   -0.002769    9.952603    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.197876    2.263862    9.951574    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272339   -0.002548    9.951954    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588780    2.278033    9.952603    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896771    3.022312   12.053227    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587324    0.756688   12.112051    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512829    3.023079   12.111560    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204138    0.757887   12.053225    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513911    1.506862   14.243990    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823314    3.779700   14.245560    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897863    1.513340   14.245572    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200276    3.782143   14.243993    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895787   -0.004834   16.440347    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198264    2.264124   16.439424    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272600   -0.002359   16.438788    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582051    2.270625   16.440344    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891373    3.020224   18.631332    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583195    0.754291   18.570987    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508695    3.020680   18.573586    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199645    0.754235   18.631331    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507416    1.499162   20.732266    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.823805    3.779917   20.733096    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.897744    1.513205   20.730759    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.190439    3.780256   20.732265    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514221    4.544539    9.952406    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.905032    4.530263    9.954620    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.205040    5.290750   12.053280    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.821893    5.289543   12.053259    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125601    6.048645   14.244635    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513912    6.039568   14.244020    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507562    4.536807   16.440984    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895674    4.528019   16.440956    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198748    5.287114   18.631310    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817409    5.285869   18.631365    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.116012    6.046532   20.732066    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.507420    6.032673   20.730070    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514215    0.011019    9.954617    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.831179    2.263508    9.952407    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130178    3.023527   12.053259    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822797    0.756662   12.053280    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125716    1.515791   14.244025    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439422    3.773042   14.244632    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507560    0.004102   16.440954    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821113    2.261667   16.440987    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.124769    3.021460   18.631365    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.816513    0.753008   18.631310    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.116578    1.513505   20.730069    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432855    3.765671   20.732068    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.123946    4.530580    9.953919    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438329    5.289468   12.114177    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748980    6.046184   14.246200    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123715    4.530484   16.439414    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434200    5.287071   18.573093    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.749341    6.046326   20.732711    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.510830    3.021823   22.627670    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.510977    3.021913    8.056188    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.436957    5.288571   22.627731    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.584860    0.755173    8.056123    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.436053    5.288057    8.059013    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.585767    0.755684   22.624864    ( 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 23:44:25 -4311.690946  -2.78
iter:   2 23:45:26 -4311.566347  -3.66  -2.67
iter:   3 23:46:31 -4311.544259c -4.10  -2.84
iter:   4 23:47:33 -4311.542256c -3.74  -2.96
iter:   5 23:48:27 -4311.537422c -4.79  -3.26
iter:   6 23:49:22 -4311.531605c -4.56  -3.39
iter:   7 23:50:15 -4311.531558c -5.93  -3.66
iter:   8 23:51:09 -4311.531523c -6.08  -3.81
iter:   9 23:51:58 -4311.531479c -5.98  -3.95
iter:  10 23:52:44 -4311.531443c -7.20  -4.04c
iter:  11 23:53:29 -4311.531386c -5.73  -4.09c
iter:  12 23:54:20 -4311.531342c -7.07  -4.31c
iter:  13 23:55:05 -4311.531313c -7.16  -4.50c
iter:  14 23:55:50 -4311.531309c -8.27c -4.63c

Converged after 14 iterations.

Dipole moment: (-16.065889, -8.008423, 0.001663) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +428.618642
Potential:     -470.187434
External:        +0.000000
XC:            -4268.949896
Entropy (-ST):   -0.524214
Local:           -0.750515
--------------------------
Free energy:   -4311.793416
Extrapolated:  -4311.531309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.25658    1.11606
  0   317      0.26806    1.05916
  0   318      0.32422    0.78197
  0   319      0.51300    0.17718

  1   316     -0.26020    1.99102
  1   317     -0.10069    1.95649
  1   318     -0.10067    1.95648
  1   319      0.37024    0.57670


Fermi level: 0.27990

No gap

Forces in eV/Ang:
  0 Cu   -0.00183    0.00238    0.04896
  1 Cu    0.00131    0.00084    0.05061
  2 Cu    0.00180    0.00112    0.04986
  3 Cu    0.00108   -0.00269    0.04894
  4 Cu    0.00141    0.00282    0.07199
  5 Cu    0.00235    0.00141    0.03991
  6 Cu    0.00237    0.00142    0.04101
  7 Cu    0.00310   -0.00013    0.07199
  8 Cu   -0.00046    0.01868    0.05816
  9 Cu   -0.01321   -0.00757    0.05804
 10 Cu   -0.01317   -0.00756    0.05841
 11 Cu    0.01591   -0.00966    0.05815
 12 Cu   -0.01579    0.00957   -0.05774
 13 Cu    0.01269    0.00737   -0.05866
 14 Cu    0.01272    0.00739   -0.05770
 15 Cu    0.00036   -0.01840   -0.05774
 16 Cu   -0.00024   -0.00407   -0.07106
 17 Cu   -0.00241   -0.00136   -0.03896
 18 Cu   -0.00244   -0.00138   -0.04258
 19 Cu   -0.00370    0.00188   -0.07105
 20 Cu   -0.00141    0.00110   -0.05100
 21 Cu   -0.00044   -0.00021   -0.05205
 22 Cu    0.00441    0.00259   -0.05096
 23 Cu    0.00014   -0.00167   -0.05098
 24 Cu    0.00122   -0.00222    0.04962
 25 Cu    0.00348   -0.00057    0.04852
 26 Cu   -0.00212   -0.00068    0.07197
 27 Cu    0.00360   -0.00196    0.07198
 28 Cu    0.01598   -0.00969    0.05719
 29 Cu   -0.00045    0.01866    0.05856
 30 Cu    0.00037   -0.01832   -0.05872
 31 Cu   -0.01570    0.00954   -0.05911
 32 Cu    0.00153    0.00135   -0.07103
 33 Cu   -0.00327    0.00018   -0.07106
 34 Cu    0.00061   -0.00177   -0.05030
 35 Cu   -0.00137   -0.00445   -0.04987
 36 Cu    0.00119    0.00339    0.04850
 37 Cu   -0.00136    0.00228    0.04964
 38 Cu    0.00005    0.00416    0.07198
 39 Cu   -0.00167   -0.00142    0.07196
 40 Cu    0.01590   -0.00965    0.05855
 41 Cu   -0.00045    0.01876    0.05719
 42 Cu    0.00037   -0.01830   -0.05912
 43 Cu   -0.01571    0.00955   -0.05872
 44 Cu   -0.00153   -0.00287   -0.07105
 45 Cu    0.00191    0.00073   -0.07103
 46 Cu   -0.00465    0.00114   -0.04986
 47 Cu   -0.00126    0.00154   -0.05031
 48 Cu   -0.00360   -0.00200    0.04953
 49 Cu    0.00234    0.00141    0.03736
 50 Cu   -0.01325   -0.00760    0.05708
 51 Cu    0.01265    0.00735   -0.05904
 52 Cu   -0.00241   -0.00136   -0.04148
 53 Cu   -0.00091   -0.00048   -0.05130
 54 Cl   -0.00390   -0.00222    0.05132
 55 Cl    0.00371    0.00221   -0.04517
 56 Cl   -0.00429   -0.00245    0.05068
 57 Cl    0.00410    0.00243   -0.04452
 58 Cl    0.00402    0.00238   -0.05795
 59 Cl   -0.00421   -0.00240    0.06400

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.904489   -0.002091    9.961987    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.199129    2.264596    9.960896    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.273572   -0.001825    9.961196    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588800    2.276744    9.961986    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.897056    3.022614   12.062299    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587581    0.756844   12.116837    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513084    3.023234   12.116526    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204535    0.757994   12.062297    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514072    1.507665   14.247350    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822922    3.779482   14.248939    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897447    1.513109   14.248937    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201045    3.781893   14.247354    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894931   -0.004549   16.437109    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198623    2.264339   16.436046    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273015   -0.002112   16.435530    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581864    2.269753   16.437106    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891183    3.019784   18.622322    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582927    0.754142   18.566726    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508431    3.020532   18.568622    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199161    0.754300   18.622321    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507354    1.500380   20.722704    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.822626    3.779247   20.723666    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.896724    1.512627   20.722100    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.191455    3.779609   20.722704    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514252    4.543213    9.961860    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.904053    4.530870    9.963291    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.205024    5.290825   12.062344    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822362    5.289476   12.062331    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126429    6.048361   14.247878    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514072    6.040401   14.247370    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507374    4.536003   16.437626    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894851    4.528286   16.437610    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198680    5.287154   18.622308    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816994    5.285770   18.622355    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.117004    6.045914   20.722577    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.507364    6.033700   20.721289    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514241    0.009885    9.963287    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.830037    2.264215    9.961862    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130348    3.023977   12.062331    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822848    0.756622   12.062344    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126511    1.515525   14.247375    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439583    3.773913   14.247874    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507374    0.003267   16.437608    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820316    2.261918   16.437630    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.124468    3.021159   18.622356    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.816510    0.752940   18.622308    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.117431    1.512958   20.721289    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432806    3.766853   20.722578    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.125038    4.531221    9.962469    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438587    5.289625   12.118440    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748532    6.045934   14.249460    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124097    4.530712   16.436049    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433934    5.286923   18.568310    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.748181    6.045667   20.723361    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.510224    3.021478   22.622852    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.511561    3.022259    8.061394    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.436273    5.288182   22.622844    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.585520    0.755562    8.061400    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.436694    5.288436    8.062431    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.585101    0.755305   22.621823    ( 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 23:57:02 -4312.614223  -2.50
iter:   2 23:57:47 -4311.566900  -2.77  -2.24
iter:   3 23:58:35 -4311.556616  -4.44  -3.18
iter:   4 23:59:22 -4311.551954c -4.66  -3.16
iter:   5 00:00:09 -4311.553586c -4.81  -3.30
iter:   6 00:00:55 -4311.550381c -5.29  -3.40
iter:   7 00:01:41 -4311.549784c -5.59  -3.60
iter:   8 00:02:27 -4311.549757c -6.78  -3.82
iter:   9 00:03:14 -4311.549737c -5.67  -3.85
iter:  10 00:03:59 -4311.549722c -6.91  -4.08c
iter:  11 00:04:46 -4311.549714c -6.24  -4.13c
iter:  12 00:05:32 -4311.549674c -6.79  -4.25c
iter:  13 00:06:18 -4311.549663c -6.53  -4.32c
iter:  14 00:07:03 -4311.549652c -7.70c -4.58c

Converged after 14 iterations.

Dipole moment: (-16.066593, -8.006036, 0.000308) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +429.367317
Potential:     -470.751927
External:        +0.000000
XC:            -4269.144647
Entropy (-ST):   -0.523757
Local:           -0.758517
--------------------------
Free energy:   -4311.811531
Extrapolated:  -4311.549652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.24799    1.11603
  0   317      0.26029    1.05503
  0   318      0.31345    0.79231
  0   319      0.50379    0.17817

  1   316     -0.26688    1.99084
  1   317     -0.11107    1.95724
  1   318     -0.11094    1.95719
  1   319      0.36419    0.56631


Fermi level: 0.27130

No gap

Forces in eV/Ang:
  0 Cu    0.00437   -0.00073    0.03765
  1 Cu   -0.00402   -0.00224    0.03863
  2 Cu   -0.00379   -0.00211    0.03801
  3 Cu    0.00149    0.00424    0.03762
  4 Cu    0.00091    0.00208    0.05702
  5 Cu    0.00203    0.00123    0.04549
  6 Cu    0.00207    0.00125    0.04637
  7 Cu    0.00221   -0.00019    0.05703
  8 Cu   -0.00066    0.01476    0.05630
  9 Cu   -0.01018   -0.00583    0.05621
 10 Cu   -0.01000   -0.00572    0.05625
 11 Cu    0.01241   -0.00788    0.05630
 12 Cu   -0.01234    0.00779   -0.05532
 13 Cu    0.00973    0.00566   -0.05630
 14 Cu    0.00978    0.00569   -0.05527
 15 Cu    0.00054   -0.01452   -0.05531
 16 Cu   -0.00062   -0.00190   -0.05688
 17 Cu   -0.00217   -0.00121   -0.04425
 18 Cu   -0.00220   -0.00123   -0.04742
 19 Cu   -0.00200    0.00047   -0.05688
 20 Cu   -0.00177   -0.00387   -0.03770
 21 Cu    0.00344    0.00203   -0.03825
 22 Cu    0.00594    0.00347   -0.03605
 23 Cu   -0.00434    0.00051   -0.03767
 24 Cu    0.00160    0.00438    0.03813
 25 Cu    0.00711   -0.00221    0.03605
 26 Cu   -0.00050   -0.00063    0.05702
 27 Cu    0.00189   -0.00050    0.05704
 28 Cu    0.01248   -0.00792    0.05526
 29 Cu   -0.00065    0.01456    0.05634
 30 Cu    0.00054   -0.01443   -0.05636
 31 Cu   -0.01209    0.00764   -0.05641
 32 Cu    0.00070    0.00003   -0.05685
 33 Cu   -0.00234    0.00022   -0.05686
 34 Cu   -0.00417    0.00054   -0.03716
 35 Cu   -0.00174   -0.00678   -0.03561
 36 Cu    0.00158    0.00735    0.03603
 37 Cu    0.00455   -0.00070    0.03815
 38 Cu    0.00047    0.00196    0.05705
 39 Cu   -0.00083   -0.00005    0.05702
 40 Cu    0.01223   -0.00777    0.05633
 41 Cu   -0.00066    0.01485    0.05526
 42 Cu    0.00054   -0.01423   -0.05641
 43 Cu   -0.01227    0.00775   -0.05636
 44 Cu   -0.00101   -0.00208   -0.05686
 45 Cu    0.00035    0.00065   -0.05685
 46 Cu   -0.00684    0.00198   -0.03558
 47 Cu   -0.00165   -0.00374   -0.03719
 48 Cu   -0.00658   -0.00372    0.03642
 49 Cu    0.00204    0.00123    0.04316
 50 Cu   -0.01023   -0.00586    0.05519
 51 Cu    0.00954    0.00555   -0.05633
 52 Cu   -0.00216   -0.00120   -0.04655
 53 Cu    0.00322    0.00191   -0.03763
 54 Cl   -0.00268   -0.00151    0.01325
 55 Cl    0.00254    0.00152   -0.01316
 56 Cl   -0.00303   -0.00171    0.01356
 57 Cl    0.00288    0.00171   -0.01347
 58 Cl    0.00277    0.00165   -0.01495
 59 Cl   -0.00292   -0.00165    0.01501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.900018    0.000620    9.999525    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.204140    2.267533    9.998186    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.278503    0.001064    9.998167    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588876    2.271585    9.999519    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898196    3.023823   12.098585    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588605    0.757468   12.135980    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514105    3.023855   12.136388    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206122    0.758420   12.098585    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514716    1.510876   14.260793    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821351    3.778610   14.262454    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895783    1.512182   14.262396    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204120    3.780896   14.260795    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891506   -0.003409   16.424157    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200060    2.265200   16.422536    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274673   -0.001124   16.422498    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581112    2.266264   16.424154    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.890425    3.018021   18.586281    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581856    0.753546   18.549679    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507373    3.019943   18.548766    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.197227    0.754561   18.586281    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.507107    1.505252   20.684455    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.817908    3.776566   20.685947    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.892646    1.510314   20.687461    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.195516    3.777022   20.684460    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514379    4.537912    9.999677    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.900138    4.533295    9.997977    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204957    5.291125   12.098603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.824238    5.289212   12.098618    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129740    6.047229   14.260849    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514710    6.043736   14.260768    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506624    4.532786   16.424197    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891561    4.529356   16.424228    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198410    5.287312   18.586300    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815332    5.285374   18.586317    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.120968    6.043442   20.684618    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.507138    6.037809   20.686167    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514348    0.005351    9.997970    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.825470    2.267041    9.999683    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131028    3.025778   12.098619    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.823052    0.756461   12.098602    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129689    1.514462   14.260774    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440227    3.777396   14.260845    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506630   -0.000071   16.424224    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817128    2.262922   16.424201    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.123267    3.019954   18.586319    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.816494    0.752669   18.586300    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.120840    1.510772   20.686168    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432611    3.771584   20.684617    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.129405    4.533785    9.996668    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439618    5.290251   12.135493    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746739    6.044934   14.262497    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125626    4.531626   16.422593    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432871    5.286330   18.549178    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.743544    6.043032   20.685964    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.507796    3.020096   22.603580    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.513895    3.023642    8.082217    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.433538    5.286623   22.603297    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.588156    0.757117    8.082507    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.439258    5.289951    8.076105    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.582438    0.753789   22.609661    ( 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 00:08:26 -4329.615083  -1.27
iter:   2 00:09:20 -4312.986845  -1.33  -1.59
iter:   3 00:10:22 -4311.787949  -3.12  -2.37
iter:   4 00:11:20 -4311.690401  -3.64  -2.55
iter:   5 00:12:22 -4311.673321c -3.59  -2.57
iter:   6 00:13:13 -4311.612813c -3.27  -2.65
iter:   7 00:14:00 -4311.596371c -4.28  -3.04
iter:   8 00:14:47 -4311.588475c -4.35  -3.12
iter:   9 00:15:34 -4311.587241c -4.48  -3.24
iter:  10 00:16:27 -4311.586871c -5.62  -3.53
iter:  11 00:17:16 -4311.586992c -6.14  -3.62
iter:  12 00:18:12 -4311.587328c -5.63  -3.69
iter:  13 00:19:06 -4311.586500c -5.72  -3.74
iter:  14 00:19:58 -4311.586428c -6.56  -4.21c
iter:  15 00:20:51 -4311.586432c -6.43  -4.29c
iter:  16 00:21:44 -4311.586429c -7.35  -4.48c
iter:  17 00:22:32 -4311.586430c -8.05c -4.62c

Converged after 17 iterations.

Dipole moment: (-16.072255, -8.002755, -0.004390) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +432.822325
Potential:     -473.412161
External:        +0.000000
XC:            -4270.014902
Entropy (-ST):   -0.522541
Local:           -0.720422
--------------------------
Free energy:   -4311.847700
Extrapolated:  -4311.586430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.21351    1.11969
  0   317      0.23119    1.03190
  0   318      0.26883    0.84494
  0   319      0.46805    0.18145

  1   316     -0.29334    1.99016
  1   317     -0.15137    1.95990
  1   318     -0.15064    1.95962
  1   319      0.34057    0.52615


Fermi level: 0.23757

No gap

Forces in eV/Ang:
  0 Cu    0.03577   -0.01718   -0.00619
  1 Cu   -0.03208   -0.01846   -0.00673
  2 Cu   -0.03277   -0.01885   -0.00690
  3 Cu    0.00295    0.03961   -0.00618
  4 Cu   -0.00103   -0.00174   -0.00896
  5 Cu    0.00100    0.00065    0.06874
  6 Cu    0.00109    0.00069    0.06744
  7 Cu   -0.00205    0.00008   -0.00896
  8 Cu   -0.00102    0.00243    0.03804
  9 Cu   -0.00126   -0.00069    0.03795
 10 Cu   -0.00090   -0.00048    0.03612
 11 Cu    0.00154   -0.00203    0.03806
 12 Cu   -0.00103    0.00167   -0.03676
 13 Cu    0.00086    0.00054   -0.03790
 14 Cu    0.00064    0.00041   -0.03664
 15 Cu    0.00088   -0.00167   -0.03674
 16 Cu   -0.00229    0.00566    0.00559
 17 Cu   -0.00145   -0.00076   -0.06611
 18 Cu   -0.00148   -0.00076   -0.06808
 19 Cu    0.00377   -0.00474    0.00558
 20 Cu   -0.00297   -0.03174    0.01370
 21 Cu    0.02588    0.01496    0.01424
 22 Cu    0.01860    0.01075    0.01883
 23 Cu   -0.02907    0.01336    0.01368
 24 Cu    0.00292    0.03864   -0.00625
 25 Cu    0.02777   -0.01253   -0.01038
 26 Cu    0.00511    0.00101   -0.00892
 27 Cu   -0.00393    0.00488   -0.00886
 28 Cu    0.00129   -0.00192    0.03673
 29 Cu   -0.00099    0.00196    0.03611
 30 Cu    0.00085   -0.00194   -0.03804
 31 Cu   -0.00091    0.00153   -0.03612
 32 Cu   -0.00349   -0.00386    0.00563
 33 Cu    0.00198   -0.00013    0.00567
 34 Cu   -0.02993    0.01383    0.01362
 35 Cu   -0.00302   -0.02353    0.01775
 36 Cu    0.00298    0.03037   -0.01037
 37 Cu    0.03490   -0.01671   -0.00626
 38 Cu    0.00223   -0.00575   -0.00886
 39 Cu    0.00336    0.00400   -0.00891
 40 Cu    0.00115   -0.00177    0.03610
 41 Cu   -0.00105    0.00216    0.03673
 42 Cu    0.00082   -0.00150   -0.03610
 43 Cu   -0.00129    0.00178   -0.03806
 44 Cu    0.00088    0.00186    0.00565
 45 Cu   -0.00516   -0.00106    0.00562
 46 Cu   -0.02197    0.00921    0.01775
 47 Cu   -0.00300   -0.03272    0.01363
 48 Cu   -0.02473   -0.01421   -0.01139
 49 Cu    0.00108    0.00069    0.06542
 50 Cu   -0.00104   -0.00057    0.03671
 51 Cu    0.00052    0.00034   -0.03602
 52 Cu   -0.00139   -0.00071   -0.06937
 53 Cu    0.02657    0.01535    0.01442
 54 Cl    0.00000    0.00005   -0.08223
 55 Cl   -0.00008    0.00001    0.06701
 56 Cl   -0.00010   -0.00001   -0.08097
 57 Cl    0.00002    0.00006    0.06572
 58 Cl   -0.00010   -0.00001    0.09383
 59 Cl    0.00002    0.00006   -0.10874

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.903160   -0.000762   10.022852    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.201778    2.266202   10.021073    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.275981   -0.000359   10.020860    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.589222    2.275043   10.022845    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898821    3.024279   12.114955    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589286    0.757888   12.154403    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514792    3.024278   12.155091    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206809    0.758771   12.114955    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515137    1.512028   14.269954    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821148    3.778518   14.271686    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895555    1.512076   14.271322    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205305    3.780725   14.269957    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890114   -0.003168   16.415473    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200161    2.265282   16.413377    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274908   -0.000965   16.413749    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580605    2.264973   16.415471    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889632    3.017665   18.569615    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581093    0.753129   18.533028    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506617    3.019530   18.530114    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.196507    0.754083   18.569614    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.506664    1.502599   20.661633    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.819698    3.777627   20.663725    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.893743    1.510975   20.667920    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.192969    3.778009   20.661637    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514745    4.541141   10.023150    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.902429    4.532424   10.018783    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.205650    5.291534   12.114955    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.824904    5.289710   12.114998    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131063    6.046973   14.269601    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515130    6.044917   14.269617    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506112    4.531658   16.415103    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890281    4.529529   16.415446    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197678    5.286901   18.569659    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814596    5.285034   18.569660    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.118235    6.044561   20.661946    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.506699    6.035912   20.665999    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514710    0.007817   10.018776    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.828424    2.265791   10.023156    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131772    3.026144   12.114998    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.823729    0.756893   12.114955    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130899    1.514275   14.269623    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440644    3.778710   14.269596    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506119   -0.001230   16.415445    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815875    2.263079   16.415107    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122589    3.019518   18.569661    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.815752    0.752270   18.569659    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.118949    1.511384   20.666000    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.432189    3.768704   20.661945    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.127743    4.532858   10.016858    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440312    5.290679   12.152191    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746402    6.044765   14.271323    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125753    4.531722   16.413744    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432120    5.285921   18.530810    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.745491    6.044184   20.663939    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.506324    3.019264   22.571758    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.515305    3.024483    8.112880    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.431855    5.285671   22.571449    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.589771    0.758076    8.113200    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.440813    5.290875    8.105468    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.580815    0.752871   22.579148    ( 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 00:23:45 -4315.486891  -1.88
iter:   2 00:24:32 -4311.673637  -2.17  -1.96
iter:   3 00:25:28 -4311.629181  -3.92  -2.81
iter:   4 00:26:12 -4311.646842c -3.80  -2.78
iter:   5 00:27:09 -4311.611418c -3.86  -2.86
iter:   6 00:28:04 -4311.600328c -4.73  -3.30
iter:   7 00:28:53 -4311.598094c -5.21  -3.33
iter:   8 00:29:47 -4311.598558c -4.67  -3.42
iter:   9 00:30:45 -4311.599840c -5.24  -3.55
iter:  10 00:31:31 -4311.597735c -5.30  -3.63
iter:  11 00:32:19 -4311.597323c -6.00  -3.69
iter:  12 00:33:11 -4311.597057c -5.73  -3.79
iter:  13 00:34:05 -4311.597028c -6.55  -4.30c
iter:  14 00:34:56 -4311.597018c -7.19  -4.42c
iter:  15 00:35:58 -4311.597042c -6.81  -4.51c
iter:  16 00:36:55 -4311.597054c -7.49c -4.63c

Converged after 16 iterations.

Dipole moment: (-16.017116, -7.955394, -0.000465) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +437.704446
Potential:     -477.212270
External:        +0.000000
XC:            -4271.144777
Entropy (-ST):   -0.522375
Local:           -0.683266
--------------------------
Free energy:   -4311.858242
Extrapolated:  -4311.597054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.21927    1.14675
  0   317      0.24461    1.02116
  0   318      0.27499    0.86998
  0   319      0.48068    0.17923

  1   316     -0.27383    1.98932
  1   317     -0.13760    1.95891
  1   318     -0.13686    1.95861
  1   319      0.36041    0.49361


Fermi level: 0.24884

No gap

Forces in eV/Ang:
  0 Cu    0.01877   -0.00714   -0.02298
  1 Cu   -0.01474   -0.00845   -0.02235
  2 Cu   -0.01422   -0.00815   -0.02234
  3 Cu    0.00315    0.01987   -0.02299
  4 Cu   -0.00029    0.00004   -0.01157
  5 Cu    0.00019    0.00017    0.04184
  6 Cu    0.00026    0.00021    0.04097
  7 Cu   -0.00015   -0.00016   -0.01157
  8 Cu   -0.00136   -0.00808    0.00536
  9 Cu    0.00589    0.00344    0.00472
 10 Cu    0.00596    0.00348    0.00456
 11 Cu   -0.00772    0.00291    0.00536
 12 Cu    0.00737   -0.00283   -0.00423
 13 Cu   -0.00575   -0.00329   -0.00386
 14 Cu   -0.00574   -0.00328   -0.00348
 15 Cu    0.00120    0.00784   -0.00422
 16 Cu   -0.00134    0.00257    0.01335
 17 Cu   -0.00050   -0.00022   -0.04159
 18 Cu   -0.00056   -0.00025   -0.04021
 19 Cu    0.00154   -0.00235    0.01335
 20 Cu   -0.00316   -0.02131    0.02327
 21 Cu    0.01548    0.00896    0.02232
 22 Cu    0.01614    0.00934    0.01730
 23 Cu   -0.02009    0.00797    0.02328
 24 Cu    0.00312    0.02032   -0.02322
 25 Cu    0.01997   -0.00776   -0.01776
 26 Cu    0.00274   -0.00005   -0.01151
 27 Cu   -0.00173    0.00249   -0.01159
 28 Cu   -0.00766    0.00287    0.00496
 29 Cu   -0.00135   -0.00819    0.00518
 30 Cu    0.00118    0.00790   -0.00457
 31 Cu    0.00750   -0.00294   -0.00442
 32 Cu   -0.00145   -0.00237    0.01326
 33 Cu    0.00005    0.00010    0.01332
 34 Cu   -0.01975    0.00773    0.02305
 35 Cu   -0.00325   -0.02213    0.01784
 36 Cu    0.00321    0.02121   -0.01777
 37 Cu    0.01914   -0.00739   -0.02321
 38 Cu    0.00125   -0.00263   -0.01160
 39 Cu    0.00126    0.00249   -0.01151
 40 Cu   -0.00780    0.00298    0.00518
 41 Cu   -0.00138   -0.00801    0.00496
 42 Cu    0.00117    0.00801   -0.00441
 43 Cu    0.00741   -0.00287   -0.00458
 44 Cu    0.00009    0.00009    0.01331
 45 Cu   -0.00285   -0.00000    0.01326
 46 Cu   -0.02084    0.00829    0.01785
 47 Cu   -0.00320   -0.02090    0.02303
 48 Cu   -0.01547   -0.00887   -0.01726
 49 Cu    0.00021    0.00018    0.04227
 50 Cu    0.00587    0.00342    0.00431
 51 Cu   -0.00582   -0.00332   -0.00370
 52 Cu   -0.00049   -0.00021   -0.04109
 53 Cu    0.01499    0.00867    0.02232
 54 Cl    0.00082    0.00054   -0.02685
 55 Cl   -0.00099   -0.00051    0.02652
 56 Cl    0.00089    0.00058   -0.02605
 57 Cl   -0.00105   -0.00054    0.02566
 58 Cl   -0.00107   -0.00055    0.04427
 59 Cl    0.00092    0.00060   -0.04470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.905920   -0.001947   10.018313    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.199397    2.264832   10.016612    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.273665   -0.001691   10.016416    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.589571    2.278025   10.018305    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898724    3.024216   12.111128    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589258    0.757877   12.157962    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514772    3.024272   12.158513    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206703    0.758729   12.111128    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514951    1.511112   14.270076    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821778    3.778884   14.271740    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896202    1.512452   14.271354    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204416    3.781025   14.270079    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890993   -0.003471   16.415444    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199550    2.264931   16.413412    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274283   -0.001324   16.413801    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580779    2.265888   16.415442    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889533    3.018036   18.573602    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581088    0.753133   18.529373    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506605    3.019530   18.526758    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.196779    0.753820   18.573601    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.506323    1.499500   20.666264    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.822117    3.779023   20.668229    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.896206    1.512397   20.671718    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.190110    3.779265   20.666268    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.515088    4.544185   10.018572    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.905299    4.531181   10.014962    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.205942    5.291512   12.111135    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.824614    5.289988   12.111168    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130163    6.047277   14.269705    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514947    6.043978   14.269715    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506284    4.532560   16.415061    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891166    4.529217   16.415426    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197541    5.286642   18.573635    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814695    5.285068   18.573644    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.115422    6.045783   20.666539    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.506348    6.032758   20.669876    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515065    0.010924   10.014954    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.831232    2.264570   10.018579    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131864    3.025764   12.111168    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.823849    0.757165   12.111135    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129991    1.514588   14.269720    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440457    3.777783   14.269700    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506289   -0.000305   16.415425    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816741    2.262781   16.415063    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122668    3.019595   18.573644    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.815454    0.752285   18.573635    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.116038    1.512658   20.669879    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.431842    3.765661   20.666536    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.125311    4.531458   10.013111    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440286    5.290669   12.155902    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747045    6.045138   14.271356    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125125    4.531362   16.413802    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432117    5.285926   18.527314    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.747849    6.045545   20.668427    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.506543    3.019397   22.569392    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.515073    3.024354    8.115080    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.432098    5.285818   22.569183    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.589517    0.757934    8.115294    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.440559    5.290734    8.109981    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.581057    0.753017   22.574463    ( 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 00:38:06 -4311.713295  -3.29
iter:   2 00:38:50 -4311.612678  -3.72  -2.72
iter:   3 00:39:35 -4311.613597c -4.46  -3.18
iter:   4 00:40:19 -4311.601769c -4.96  -3.20
iter:   5 00:41:04 -4311.600102c -4.80  -3.43
iter:   6 00:41:50 -4311.599727c -5.41  -3.72
iter:   7 00:42:36 -4311.599984c -5.68  -3.92
iter:   8 00:43:22 -4311.599715c -6.37  -4.16c
iter:   9 00:44:16 -4311.599669c -5.77  -4.21c
iter:  10 00:45:04 -4311.599651c -7.09  -4.34c
iter:  11 00:45:57 -4311.599696c -6.73  -4.38c
iter:  12 00:47:01 -4311.599599c -6.36  -4.42c
iter:  13 00:47:58 -4311.599609c -7.34  -4.74c
iter:  14 00:48:51 -4311.599606c -8.06c -4.93c

Converged after 14 iterations.

Dipole moment: (-16.054270, -7.988602, 0.000899) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.187831
Potential:     -477.664733
External:        +0.000000
XC:            -4271.180698
Entropy (-ST):   -0.522746
Local:           -0.680632
--------------------------
Free energy:   -4311.860979
Extrapolated:  -4311.599606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316      0.22910    1.15214
  0   317      0.25432    1.02724
  0   318      0.28783    0.86060
  0   319      0.49193    0.17870

  1   316     -0.26276    1.98930
  1   317     -0.12302    1.95742
  1   318     -0.12256    1.95722
  1   319      0.37055    0.49657


Fermi level: 0.25977

No gap

Forces in eV/Ang:
  0 Cu    0.00181    0.00167   -0.00439
  1 Cu    0.00230    0.00137   -0.00351
  2 Cu    0.00268    0.00159   -0.00330
  3 Cu    0.00232    0.00080   -0.00439
  4 Cu    0.00043    0.00016   -0.00138
  5 Cu    0.00038    0.00028    0.00678
  6 Cu    0.00039    0.00028    0.00654
  7 Cu    0.00031    0.00039   -0.00138
  8 Cu   -0.00085   -0.00592    0.00323
  9 Cu    0.00405    0.00238    0.00260
 10 Cu    0.00390    0.00229    0.00331
 11 Cu   -0.00559    0.00228    0.00323
 12 Cu    0.00585   -0.00238   -0.00427
 13 Cu   -0.00449   -0.00256   -0.00359
 14 Cu   -0.00445   -0.00253   -0.00371
 15 Cu    0.00084    0.00631   -0.00427
 16 Cu   -0.00081    0.00044    0.00227
 17 Cu   -0.00053   -0.00025   -0.01070
 18 Cu   -0.00057   -0.00027   -0.00829
 19 Cu   -0.00007   -0.00084    0.00227
 20 Cu   -0.00240   -0.00097    0.00426
 21 Cu   -0.00254   -0.00144    0.00300
 22 Cu   -0.00018   -0.00007   -0.00311
 23 Cu   -0.00206   -0.00155    0.00427
 24 Cu    0.00231    0.00115   -0.00473
 25 Cu    0.00451    0.00017    0.00160
 26 Cu    0.00119    0.00024   -0.00139
 27 Cu   -0.00016    0.00077   -0.00145
 28 Cu   -0.00552    0.00225    0.00337
 29 Cu   -0.00084   -0.00576    0.00397
 30 Cu    0.00084    0.00638   -0.00412
 31 Cu    0.00577   -0.00234   -0.00487
 32 Cu   -0.00096   -0.00107    0.00220
 33 Cu   -0.00058   -0.00036    0.00219
 34 Cu   -0.00176   -0.00174    0.00392
 35 Cu   -0.00246   -0.00370   -0.00209
 36 Cu    0.00237    0.00388    0.00161
 37 Cu    0.00211    0.00149   -0.00473
 38 Cu    0.00054   -0.00043   -0.00145
 39 Cu    0.00074    0.00100   -0.00139
 40 Cu   -0.00544    0.00222    0.00397
 41 Cu   -0.00085   -0.00585    0.00337
 42 Cu    0.00083    0.00622   -0.00487
 43 Cu    0.00591   -0.00240   -0.00412
 44 Cu   -0.00065   -0.00024    0.00219
 45 Cu   -0.00145   -0.00022    0.00220
 46 Cu   -0.00445   -0.00024   -0.00208
 47 Cu   -0.00241   -0.00062    0.00391
 48 Cu   -0.00006    0.00001    0.00261
 49 Cu    0.00035    0.00026    0.00893
 50 Cu    0.00399    0.00235    0.00271
 51 Cu   -0.00435   -0.00247   -0.00431
 52 Cu   -0.00056   -0.00027   -0.00854
 53 Cu   -0.00291   -0.00165    0.00279
 54 Cl    0.00018    0.00017    0.01062
 55 Cl   -0.00034   -0.00014   -0.00757
 56 Cl    0.00021    0.00018    0.01120
 57 Cl   -0.00036   -0.00015   -0.00816
 58 Cl   -0.00039   -0.00017    0.00258
 59 Cl    0.00024    0.00019    0.00058

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    45.843    45.843   0.4% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    198.191   198.191   1.8% ||
Hamiltonian:                                93.663     0.195   0.0% |
 Atomic:                                     1.814     0.490   0.0% |
  XC Correction:                             1.324     1.324   0.0% |
 Calculate atomic Hamiltonians:             17.876    17.876   0.2% |
 Communicate:                                4.034     4.034   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                69.681    10.025   0.1% |
  VdW-DF integral:                          59.656     2.306   0.0% |
   Convolution:                              3.626     3.626   0.0% |
   FFT:                                      1.853     1.853   0.0% |
   gather:                                  21.527    21.527   0.2% |
   hmm1:                                     1.191     1.191   0.0% |
   hmm2:                                     2.707     2.707   0.0% |
   iFFT:                                     1.828     1.828   0.0% |
   potential:                               19.490     0.266   0.0% |
    collect:                                 3.183     3.183   0.0% |
    p1:                                      8.753     8.753   0.1% |
    p2:                                      3.869     3.869   0.0% |
    sum:                                     3.419     3.419   0.0% |
   splines:                                  5.128     5.128   0.0% |
LCAO initialization:                       214.349     0.506   0.0% |
 LCAO eigensolver:                           9.912     0.001   0.0% |
  Blacs Orbital Layouts:                     0.497     0.000   0.0% |
   General diagonalize:                      0.490     0.490   0.0% |
   Redistribute coefs:                       0.005     0.005   0.0% |
   Send coefs to domains:                    0.002     0.002   0.0% |
  Calculate projections:                     0.009     0.009   0.0% |
  Distribute overlap matrix:                 9.149     0.000   0.0% |
   Scalapack redistribute:                   0.008     0.008   0.0% |
   blocked summation:                        9.140     9.140   0.1% |
  Potential matrix:                          0.148     0.148   0.0% |
  SparseAtomicCorrection:                    0.015     0.015   0.0% |
  Sum over cells:                            0.094     0.094   0.0% |
 LCAO to grid:                             201.818   201.818   1.9% ||
 Set positions (LCAO WFS):                   2.112     0.034   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.039     0.039   0.0% |
  ST tci:                                    0.408     0.408   0.0% |
  Scalapack redistribute:                    0.019     0.019   0.0% |
  blocked summation:                         1.462     1.462   0.0% |
  mktci:                                     0.148     0.148   0.0% |
PWDescriptor:                                0.769     0.769   0.0% |
Redistribute:                                0.825     0.825   0.0% |
SCF-cycle:                               10268.284   533.330   4.9% |-|
 Davidson:                                7066.066  1606.202  14.7% |-----|
  Apply H:                                 835.251   821.773   7.5% |--|
   HMM T:                                   13.478    13.478   0.1% |
  Subspace diag:                          1260.901     0.046   0.0% |
   calc_h_matrix:                          979.464   164.666   1.5% ||
    Apply H:                               814.798   800.849   7.3% |--|
     HMM T:                                 13.949    13.949   0.1% |
   diagonalize:                             43.094    43.094   0.4% |
   rotate_psi:                             238.297   238.297   2.2% ||
  calc. matrices:                         2691.230  1074.959   9.9% |---|
   Apply H:                               1616.271  1589.851  14.6% |-----|
    HMM T:                                  26.420    26.420   0.2% |
  diagonalize:                             233.594   233.594   2.1% ||
  rotate_psi:                              438.888   438.888   4.0% |-|
 Density:                                  935.210     0.009   0.0% |
  Atomic density matrices:                   5.429     5.429   0.0% |
  Mix:                                     409.654   409.654   3.8% |-|
  Multipole moments:                         0.326     0.326   0.0% |
  Pseudo density:                          519.791   519.783   4.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                             1701.189     3.794   0.0% |
  Atomic:                                   33.198     9.658   0.1% |
   XC Correction:                           23.539    23.539   0.2% |
  Calculate atomic Hamiltonians:           334.639   334.639   3.1% ||
  Communicate:                              56.488    56.488   0.5% |
  Poisson:                                   1.024     1.024   0.0% |
  XC 3D grid:                             1272.046   178.900   1.6% ||
   VdW-DF integral:                       1093.146    41.740   0.4% |
    Convolution:                            65.206    65.206   0.6% |
    FFT:                                    32.460    32.460   0.3% |
    gather:                                481.761   481.761   4.4% |-|
    hmm1:                                   21.324    21.324   0.2% |
    hmm2:                                   47.925    47.925   0.4% |
    iFFT:                                   33.208    33.208   0.3% |
    potential:                             369.520     4.540   0.0% |
     collect:                               58.960    58.960   0.5% |
     p1:                                   155.731   155.731   1.4% ||
     p2:                                    67.640    67.640   0.6% |
     sum:                                   82.649    82.649   0.8% |
    splines:                                 0.002     0.002   0.0% |
 Orthonormalize:                            32.490     0.004   0.0% |
  calc_s_matrix:                             4.203     4.203   0.0% |
  inverse-cholesky:                          1.202     1.202   0.0% |
  projections:                              20.103    20.103   0.2% |
  rotate_psi_s:                              6.977     6.977   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      77.094    77.094   0.7% |
-------------------------------------------------------------------
Total:                                             10899.020 100.0%

Memory usage: 1.24 GiB
Date: Sun Oct  9 00:49:11 2022
