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

User:   thorkong@node024.cluster
Date:   Mon Oct 17 09:49:18 2022
Arch:   x86_64
Pid:    12236
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

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

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

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

Reference energy: -2481378.197003

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 240.84 MiB
  Calculator: 729.10 MiB
    Density: 42.61 MiB
      Arrays: 17.67 MiB
      Localized functions: 18.14 MiB
      Mixer: 6.80 MiB
    Hamiltonian: 12.00 MiB
      Arrays: 11.56 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.44 MiB
    Wavefunctions: 674.49 MiB
      Arrays psit_nG: 315.53 MiB
      Eigensolver: 341.52 MiB
      Projections: 1.48 MiB
      Projectors: 2.09 MiB
      PW-descriptor: 13.88 MiB

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

Number of atoms: 58
Number of atomic orbitals: 862
Number of bands in calculation: 378
Number of valence electrons: 622
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                              
                                              
                                              
                                              
                                   Cl         
                                              
                       Cl                     
                        Cu    Cu     Cu       
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu    Cu  Cu    Cu     Cu       
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu    Cu                        
                     Cl                       
                                              
         Cl                                   
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.884162   -0.011729   10.033678    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.175487    2.207390    9.968025    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268779    0.005327   10.035957    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.563079    2.250160   10.040939    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.905835    3.013667   12.132731    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587256    0.751197   12.155983    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.501600    3.021336   12.124235    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203724    0.772150   12.120007    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509809    1.511263   14.273560    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817749    3.779201   14.272965    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895657    1.507106   14.282845    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204745    3.779097   14.275593    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898323   -0.006205   16.439255    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202828    2.263486   16.411249    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271173   -0.001683   16.415015    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580207    2.267720   16.418056    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898773    3.019517   18.534881    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574509    0.759578   18.535562    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.517461    3.017381   18.557838    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218777    0.769327   18.565915    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.482458    1.472743   20.721328    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.840691    3.826186   20.718062    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.872766    1.512688   20.651496    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.179191    3.794081   20.647081    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.533098    4.559222    9.954112    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867968    4.534051   10.029210    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.213127    5.276205   12.126541    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.799507    5.268601   12.115394    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121886    6.047639   14.244202    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516666    6.046671   14.278211    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511110    4.531825   16.410270    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888634    4.532926   16.406558    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204789    5.283723   18.534523    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814487    5.265823   18.565627    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131354    6.045561   20.650058    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.501317    6.065983   20.648502    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515639   -0.030915   10.037620    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.838300    2.241957   10.038361    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121401    3.021170   12.150082    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815400    0.755845   12.149679    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132578    1.510559   14.278234    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440817    3.775125   14.268637    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504098   -0.004613   16.403245    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816730    2.264183   16.407976    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113114    3.026556   18.553628    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806143    0.763216   18.553497    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.148557    1.500971   20.654047    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.453486    3.785452   20.645604    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143342    4.522704   10.030314    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444142    5.279553   12.148158    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750397    6.043904   14.266863    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125450    4.536072   16.403731    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432612    5.289470   18.528114    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.748665    6.030225   20.646267    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.147134    2.664301   22.667231    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.853098    3.366848    8.014863    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.101076    4.907838   23.055936    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.915929    1.127744    7.628448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:53:42 -4324.373549
iter:   2 09:54:25 -4298.152253  -0.17  -1.01
iter:   3 09:55:08 -4263.900069  -0.61  -1.15
iter:   4 09:55:50 -4242.947586  -1.62  -1.28
iter:   5 09:56:33 -4237.852557  -1.61  -1.44
iter:   6 09:57:28 -4239.839969  -1.94  -1.57
iter:   7 09:58:24 -4238.408513  -2.18  -1.66
iter:   8 09:59:23 -4237.279883  -2.19  -1.79
iter:   9 10:00:10 -4236.521861  -2.18  -1.97
iter:  10 10:00:53 -4236.071468  -2.29  -2.16
iter:  11 10:01:36 -4236.014020  -3.86  -2.64
iter:  12 10:02:20 -4236.011033c -4.19  -2.76
iter:  13 10:03:03 -4235.982043c -3.48  -2.83
iter:  14 10:03:46 -4235.958962c -4.31  -2.92
iter:  15 10:04:30 -4235.956196c -5.10  -3.09
iter:  16 10:05:14 -4235.954053c -4.67  -3.15
iter:  17 10:05:57 -4235.955783c -4.63  -3.21
iter:  18 10:06:40 -4235.954273c -5.56  -3.57
iter:  19 10:07:23 -4235.953113c -5.00  -3.66
iter:  20 10:08:07 -4235.952989c -6.16  -3.83
iter:  21 10:08:50 -4235.952924c -6.70  -3.91
iter:  22 10:09:33 -4235.952906c -6.68  -3.95
iter:  23 10:10:21 -4235.952892c -6.30  -4.01c
iter:  24 10:11:05 -4235.952899c -7.04  -4.16c
iter:  25 10:11:48 -4235.952924c -7.03  -4.19c
iter:  26 10:12:32 -4235.952899c -6.65  -4.25c
iter:  27 10:13:16 -4235.952874c -7.32  -4.56c
iter:  28 10:14:00 -4235.952852c -7.53c -4.77c

Converged after 28 iterations.

Dipole moment: (-10.524199, 1.021147, -0.001038) |e|*Ang

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

Kinetic:       +402.202416
Potential:     -446.988051
External:        +0.000000
XC:            -4190.172334
Entropy (-ST):   -0.544827
Local:           -0.722469
--------------------------
Free energy:   -4236.225265
Extrapolated:  -4235.952852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.30520    1.27875
  0   310     -0.22400    0.88090
  0   311     -0.18533    0.69683
  0   312      0.03558    0.11091

  1   309     -0.84419    1.99487
  1   310     -0.69330    1.97700
  1   311     -0.40713    1.66179
  1   312     -0.30073    1.25802


Fermi level: -0.24793

No gap

Forces in eV/Ang:
  0 Cu    0.06679   -0.03586   -0.08383
  1 Cu    0.08771    0.04996   -0.08282
  2 Cu    0.03615    0.03739   -0.55085
  3 Cu   -0.01342   -0.03397   -0.56196
  4 Cu   -0.06105   -0.05990   -0.06176
  5 Cu   -0.01675    0.00437    0.00592
  6 Cu    0.03248   -0.01156   -0.01026
  7 Cu   -0.03123    0.01025   -0.03406
  8 Cu    0.00734   -0.00616   -0.00588
  9 Cu    0.00699   -0.00370   -0.00319
 10 Cu   -0.01322   -0.01777    0.01114
 11 Cu   -0.00322    0.00126   -0.04071
 12 Cu   -0.00052   -0.00167    0.01021
 13 Cu   -0.00591    0.00297    0.00165
 14 Cu    0.00483    0.00010   -0.00639
 15 Cu    0.00563   -0.00307   -0.01423
 16 Cu   -0.03199    0.04868    0.05256
 17 Cu   -0.00477    0.00359    0.00926
 18 Cu   -0.03383    0.01506    0.01629
 19 Cu    0.02112   -0.02520    0.03597
 20 Cu    0.00075    0.09905    0.07519
 21 Cu   -0.08854   -0.05159    0.08473
 22 Cu    0.01272   -0.06452   -0.02651
 23 Cu    0.08883   -0.05474    0.14178
 24 Cu    0.00495   -0.08696   -0.05868
 25 Cu    0.02478   -0.01040   -0.02177
 26 Cu    0.02062    0.07741   -0.05653
 27 Cu   -0.02495    0.02501   -0.03595
 28 Cu    0.00037    0.00149   -0.00934
 29 Cu    0.00563    0.00952    0.02256
 30 Cu   -0.00811    0.00211    0.00512
 31 Cu   -0.00153   -0.00299   -0.02784
 32 Cu   -0.05507    0.00269    0.05097
 33 Cu    0.03212   -0.00518    0.03070
 34 Cu   -0.06419    0.03812    0.08391
 35 Cu    0.06225    0.01334   -0.01536
 36 Cu   -0.06082   -0.00906    0.01195
 37 Cu   -0.08643    0.05169   -0.14174
 38 Cu    0.02772   -0.05221   -0.05119
 39 Cu    0.05276   -0.00304   -0.05090
 40 Cu    0.00126   -0.00183    0.02556
 41 Cu   -0.00800    0.00216    0.01060
 42 Cu   -0.00583   -0.00862   -0.01959
 43 Cu    0.00114   -0.00413    0.04124
 44 Cu    0.06342    0.05683    0.05956
 45 Cu   -0.01801   -0.07936    0.06114
 46 Cu   -0.02470    0.01154    0.02004
 47 Cu    0.01584    0.03743    0.55936
 48 Cu   -0.01083    0.06590    0.03043
 49 Cu    0.00678   -0.00577   -0.00834
 50 Cu   -0.00818   -0.00087    0.01134
 51 Cu    0.00990    0.01257   -0.01663
 52 Cu    0.01410   -0.00975   -0.00299
 53 Cu   -0.03605   -0.03559    0.55065
 54 Cl    0.00183   -0.00947   -0.28528
 55 Cl   -0.00104    0.01736    0.27754
 56 Cl    0.00383    0.00142   -1.39076
 57 Cl   -0.00544   -0.00391    1.38900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.890841   -0.015315   10.025295    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.184258    2.212386    9.959743    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272394    0.009066    9.980872    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.561737    2.246763    9.984743    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899730    3.007677   12.126555    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.585581    0.751634   12.156575    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.504848    3.020180   12.123209    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.200601    0.773175   12.116601    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510543    1.510647   14.272972    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818448    3.778831   14.272646    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894335    1.505329   14.283959    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204423    3.779223   14.271522    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898271   -0.006372   16.440276    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202237    2.263783   16.411414    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271656   -0.001673   16.414376    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580770    2.267413   16.416633    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895574    3.024385   18.540137    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574032    0.759937   18.536488    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.514078    3.018887   18.559467    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220889    0.766807   18.569512    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.482533    1.482648   20.728847    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.831837    3.821027   20.726535    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.874038    1.506236   20.648845    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188074    3.788607   20.661259    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.533593    4.550526    9.948244    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870446    4.533011   10.027033    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.215189    5.283946   12.120888    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797012    5.271102   12.111799    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121923    6.047788   14.243268    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517229    6.047623   14.280467    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510299    4.532036   16.410782    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888481    4.532627   16.403774    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.199282    5.283992   18.539620    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817699    5.265305   18.568697    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124935    6.049373   20.658449    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.507542    6.067317   20.646966    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.509557   -0.031821   10.038815    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.829657    2.247126   10.024187    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.124173    3.015949   12.144963    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.820676    0.755541   12.144589    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132704    1.510376   14.280790    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440017    3.775341   14.269697    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503515   -0.005475   16.401286    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816844    2.263770   16.412100    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119456    3.032239   18.559584    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.804342    0.755280   18.559611    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.146087    1.502125   20.656051    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.455070    3.789195   20.701540    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.142259    4.529294   10.033357    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444820    5.278976   12.147324    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749579    6.043817   14.267997    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126440    4.537329   16.402068    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434022    5.288495   18.527815    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.745060    6.026666   20.701332    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.147317    2.663354   22.638703    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.852994    3.368584    8.042617    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.101458    4.907981   22.916859    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.915385    1.127353    7.767348    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:15:28 -4241.092150  -1.87
iter:   2 10:16:27 -4237.008238  -1.98  -1.84
iter:   3 10:17:11 -4236.570260  -3.21  -2.37
iter:   4 10:17:56 -4236.542113  -3.46  -2.61
iter:   5 10:18:41 -4236.473367c -3.74  -2.66
iter:   6 10:19:26 -4236.437794c -3.52  -2.80
iter:   7 10:20:11 -4236.423550c -3.68  -2.95
iter:   8 10:20:55 -4236.422817c -4.60  -3.29
iter:   9 10:21:40 -4236.417904c -4.53  -3.43
iter:  10 10:22:16 -4236.418418c -4.86  -3.57
iter:  11 10:22:55 -4236.418168c -5.97  -3.68
iter:  12 10:23:35 -4236.417822c -5.70  -3.75
iter:  13 10:24:14 -4236.417047c -5.08  -3.72
iter:  14 10:24:58 -4236.416977c -6.44  -3.98
iter:  15 10:25:48 -4236.416994c -6.89  -4.16c
iter:  16 10:26:32 -4236.416964c -6.72  -4.25c
iter:  17 10:27:17 -4236.416895c -6.11  -4.35c
iter:  18 10:28:01 -4236.416909c -7.05  -4.52c
iter:  19 10:28:45 -4236.416901c -7.55c -4.52c

Converged after 19 iterations.

Dipole moment: (-10.695167, 1.034648, 0.000253) |e|*Ang

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

Kinetic:       +404.511924
Potential:     -448.880874
External:        +0.000000
XC:            -4191.059972
Entropy (-ST):   -0.540731
Local:           -0.717613
--------------------------
Free energy:   -4236.687267
Extrapolated:  -4236.416901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.12741    1.29286
  0   310     -0.03794    0.85540
  0   311     -0.00252    0.68803
  0   312      0.21967    0.10758

  1   309     -0.66269    1.99483
  1   310     -0.51269    1.97705
  1   311     -0.22868    1.66851
  1   312     -0.10693    1.19670


Fermi level: -0.06707

No gap

Forces in eV/Ang:
  0 Cu    0.07062   -0.03494   -0.00554
  1 Cu    0.00204   -0.06001    0.07435
  2 Cu   -0.02308   -0.04371   -0.29466
  3 Cu    0.02587    0.05028   -0.30491
  4 Cu   -0.06023   -0.04688   -0.10326
  5 Cu   -0.02823    0.01482   -0.09206
  6 Cu    0.01564   -0.00647   -0.01108
  7 Cu   -0.01367    0.01477   -0.02759
  8 Cu    0.00559   -0.00230   -0.01563
  9 Cu    0.00384   -0.00431   -0.01279
 10 Cu   -0.00282   -0.00542   -0.00218
 11 Cu   -0.00467   -0.00026   -0.05488
 12 Cu    0.00172   -0.00218    0.02408
 13 Cu   -0.00425    0.00282    0.01303
 14 Cu   -0.00192   -0.00204    0.01662
 15 Cu    0.00221    0.00200    0.01062
 16 Cu   -0.04153    0.03993    0.09519
 17 Cu   -0.01101    0.00670   -0.01107
 18 Cu   -0.01576    0.00732    0.01456
 19 Cu    0.01857   -0.00691    0.02612
 20 Cu   -0.05429   -0.03508   -0.08044
 21 Cu    0.00199    0.06381   -0.07707
 22 Cu   -0.00456   -0.02814   -0.02996
 23 Cu    0.05887   -0.03668    0.01924
 24 Cu    0.05627    0.03683    0.08532
 25 Cu   -0.01592    0.01564    0.02116
 26 Cu    0.00690    0.07403   -0.09994
 27 Cu   -0.01740    0.00828   -0.02281
 28 Cu   -0.00216    0.00196   -0.02385
 29 Cu    0.00025   -0.00190    0.00462
 30 Cu   -0.00664   -0.00032    0.01632
 31 Cu    0.00503   -0.00423   -0.00391
 32 Cu   -0.05360    0.01554    0.09501
 33 Cu    0.01441   -0.01382    0.02562
 34 Cu   -0.06830    0.03819    0.00550
 35 Cu    0.02037    0.01207   -0.02231
 36 Cu   -0.01916   -0.00992    0.01979
 37 Cu   -0.05909    0.03714   -0.01990
 38 Cu    0.03979   -0.04278   -0.09547
 39 Cu    0.05135   -0.01704   -0.09471
 40 Cu   -0.00666    0.00095    0.00421
 41 Cu   -0.00346   -0.00414   -0.01298
 42 Cu   -0.00132    0.00032    0.00016
 43 Cu    0.00259   -0.00236    0.05636
 44 Cu    0.06010    0.04543    0.10202
 45 Cu   -0.00875   -0.07381    0.10342
 46 Cu    0.01806   -0.01411   -0.02254
 47 Cu   -0.02549   -0.04997    0.30316
 48 Cu    0.00631    0.02936    0.03319
 49 Cu    0.01204   -0.00770    0.01135
 50 Cu   -0.00010    0.00071   -0.01266
 51 Cu    0.00125    0.00270    0.00013
 52 Cu    0.02682   -0.01658    0.09168
 53 Cu    0.02317    0.04436    0.29515
 54 Cl   -0.00361   -0.00707    0.04560
 55 Cl    0.00339    0.01674   -0.04124
 56 Cl    0.00258    0.00119   -1.02994
 57 Cl   -0.00345   -0.00235    1.02852

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.900447   -0.020472   10.013240    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.196872    2.219571    9.947832    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.277592    0.014443    9.901656    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.559807    2.241877    9.903931    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.890951    2.999062   12.117674    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583173    0.752261   12.157425    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509518    3.018518   12.121733    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.196110    0.774650   12.111704    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511600    1.509760   14.272126    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819454    3.778300   14.272186    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892435    1.502774   14.285562    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203959    3.779405   14.265667    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898195   -0.006612   16.441745    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201387    2.264209   16.411651    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272349   -0.001659   16.413457    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581578    2.266971   16.414586    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.890973    3.031385   18.547696    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.573346    0.760453   18.537819    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509212    3.021053   18.561809    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.223925    0.763184   18.574685    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.482641    1.496893   20.739660    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.819104    3.813608   20.738721    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.875867    1.496959   20.645033    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.200847    3.780734   20.681647    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.534306    4.538022    9.939805    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.874010    4.531515   10.023903    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.218155    5.295078   12.112759    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.793424    5.274699   12.106629    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121975    6.048003   14.241926    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518039    6.048993   14.283712    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509132    4.532339   16.411518    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888261    4.532198   16.399769    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.191362    5.284380   18.546949    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.822318    5.264560   18.573111    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.115704    6.054855   20.670516    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.516493    6.069234   20.644756    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.500812   -0.033124   10.040534    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.817228    2.254559   10.003804    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128159    3.008440   12.137602    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.828263    0.755103   12.137268    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132884    1.510113   14.284465    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438866    3.775651   14.271222    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502677   -0.006715   16.398469    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817009    2.263176   16.418030    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.128577    3.040410   18.568148    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.801751    0.743869   18.568404    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.142536    1.503785   20.658933    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.457347    3.794577   20.781980    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.140701    4.538770   10.037734    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.445795    5.278146   12.146125    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748402    6.043692   14.269627    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127863    4.539136   16.399677    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436050    5.287093   18.527385    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.739875    6.021548   20.780518    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.147581    2.661991   22.597678    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.852846    3.371080    8.082528    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.102009    4.908185   22.716860    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.914602    1.126791    7.967094    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:29:54 -4246.741103  -1.54
iter:   2 10:30:38 -4238.077930  -1.62  -1.68
iter:   3 10:31:22 -4236.970245  -2.74  -2.18
iter:   4 10:32:06 -4236.936813  -3.07  -2.44
iter:   5 10:32:50 -4236.705348c -3.36  -2.46
iter:   6 10:33:33 -4236.625933c -3.14  -2.65
iter:   7 10:34:20 -4236.602480c -3.27  -2.80
iter:   8 10:35:04 -4236.600332c -4.16  -3.09
iter:   9 10:35:48 -4236.586810c -3.99  -3.23
iter:  10 10:36:31 -4236.587524c -4.48  -3.37
iter:  11 10:37:15 -4236.586273c -5.51  -3.51
iter:  12 10:37:59 -4236.585158c -5.36  -3.55
iter:  13 10:38:43 -4236.583993c -4.60  -3.55
iter:  14 10:39:27 -4236.583213c -5.50  -3.77
iter:  15 10:40:11 -4236.583235c -6.09  -3.97
iter:  16 10:40:55 -4236.583216c -6.63  -4.08c
iter:  17 10:41:38 -4236.583247c -6.23  -4.18c
iter:  18 10:42:22 -4236.583229c -6.71  -4.26c
iter:  19 10:43:05 -4236.583206c -7.64c -4.37c

Converged after 19 iterations.

Dipole moment: (-10.947922, 1.052373, 0.002790) |e|*Ang

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

Kinetic:       +413.083585
Potential:     -455.657088
External:        +0.000000
XC:            -4193.031325
Entropy (-ST):   -0.532832
Local:           -0.711963
--------------------------
Free energy:   -4236.849622
Extrapolated:  -4236.583206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.11622    1.33781
  0   310      0.22224    0.82340
  0   311      0.25044    0.69097
  0   312      0.47648    0.10438

  1   309     -0.40363    1.99455
  1   310     -0.25402    1.97588
  1   311      0.02506    1.66817
  1   312      0.17145    1.07535


Fermi level: 0.18655

No gap

Forces in eV/Ang:
  0 Cu    0.09728   -0.04638    0.10975
  1 Cu   -0.13747   -0.24725    0.32310
  2 Cu   -0.23724   -0.39150    0.36931
  3 Cu    0.21368    0.39638    0.34797
  4 Cu   -0.05223   -0.02517   -0.15080
  5 Cu   -0.03159    0.02054   -0.18789
  6 Cu   -0.00571   -0.00062   -0.01336
  7 Cu    0.00978    0.02262   -0.01779
  8 Cu    0.00059    0.00325   -0.02289
  9 Cu   -0.00223   -0.00320   -0.01961
 10 Cu    0.01467    0.01257   -0.01625
 11 Cu   -0.00513   -0.00358   -0.06800
 12 Cu    0.00466   -0.00224    0.03421
 13 Cu   -0.00040    0.00049    0.01855
 14 Cu   -0.00988   -0.00519    0.04059
 15 Cu   -0.00147    0.00825    0.03642
 16 Cu   -0.04483    0.01914    0.13847
 17 Cu   -0.02212    0.01263   -0.04228
 18 Cu    0.00672   -0.00207    0.01253
 19 Cu    0.01688    0.01855    0.01201
 20 Cu   -0.15030   -0.25865   -0.32736
 21 Cu    0.14969    0.26024   -0.33308
 22 Cu   -0.02831    0.02610   -0.01635
 23 Cu    0.03481   -0.02195   -0.16756
 24 Cu    0.14545    0.24211    0.31231
 25 Cu   -0.07751    0.05443    0.07322
 26 Cu   -0.01207    0.06068   -0.14924
 27 Cu   -0.00849   -0.01493   -0.00392
 28 Cu   -0.00533    0.00201   -0.03767
 29 Cu   -0.00647   -0.02107   -0.01602
 30 Cu   -0.00181   -0.00330    0.02183
 31 Cu    0.01522   -0.00614    0.02346
 32 Cu   -0.03938    0.02890    0.13942
 33 Cu   -0.00928   -0.02783    0.01816
 34 Cu   -0.09547    0.05083   -0.10982
 35 Cu   -0.04010    0.00833   -0.01360
 36 Cu    0.04086   -0.00934    0.01272
 37 Cu   -0.03924    0.02775    0.16656
 38 Cu    0.04681   -0.02064   -0.14030
 39 Cu    0.03706   -0.03243   -0.13840
 40 Cu   -0.01840    0.00505   -0.02267
 41 Cu    0.00211   -0.01190   -0.04051
 42 Cu    0.00440    0.01622    0.01948
 43 Cu    0.00340    0.00131    0.06781
 44 Cu    0.04819    0.02606    0.15102
 45 Cu    0.00356   -0.05847    0.15220
 46 Cu    0.08220   -0.05237   -0.07333
 47 Cu   -0.21736   -0.40246   -0.35310
 48 Cu    0.02997   -0.02535    0.01856
 49 Cu    0.02158   -0.01189    0.04121
 50 Cu    0.00989    0.00283   -0.04136
 51 Cu   -0.01377   -0.01175    0.01523
 52 Cu    0.03174   -0.01769    0.18299
 53 Cu    0.23632    0.38823   -0.36316
 54 Cl   -0.01101   -0.00503    0.62589
 55 Cl    0.01053    0.01949   -0.59406
 56 Cl    0.00129   -0.00035    0.30482
 57 Cl    0.00230    0.00672   -0.30317

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.906211   -0.023150   10.022536    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.185532    2.201066    9.972322    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.260043   -0.014126    9.937652    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.575278    2.270735    9.938600    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.888298    2.998319   12.108006    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.581215    0.753649   12.143925    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508541    3.018677   12.120961    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197356    0.776083   12.111033    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511513    1.510100   14.270597    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819172    3.778137   14.270844    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893713    1.503982   14.284208    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203650    3.779128   14.261533    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898537   -0.006742   16.444005    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201462    2.264192   16.412945    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271561   -0.002031   16.416464    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581375    2.267613   16.417433    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888338    3.031896   18.556647    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571853    0.761290   18.534642    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510285    3.020641   18.562417    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.224758    0.764948   18.574910    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.471911    1.476714   20.715001    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.831330    3.833068   20.713486    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.873626    1.499951   20.644332    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.201771    3.780130   20.667213    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.544589    4.556810    9.963102    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868049    4.535578   10.029505    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216933    5.298047   12.103111    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.793257    5.273196   12.106980    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121589    6.048120   14.239404    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517478    6.047323   14.282174    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509145    4.532066   16.412984    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889373    4.531812   16.401931    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.189521    5.286393   18.555995    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.821093    5.262666   18.573867    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.110024    6.057810   20.661214    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.512542    6.069594   20.644057    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.504792   -0.033631   10.041231    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.815947    2.255631   10.018167    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131010    3.007885   12.128496    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.829980    0.752844   12.128294    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131550    1.510505   14.282400    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439157    3.774764   14.268147    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503093   -0.005407   16.400202    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817232    2.263342   16.422141    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.130900    3.041272   18.577870    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802321    0.741092   18.578183    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.148829    1.499849   20.653353    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.441572    3.765226   20.746990    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143028    4.535807   10.038523    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447215    5.277400   12.149210    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749251    6.043910   14.266479    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126707    4.538077   16.401054    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438065    5.286003   18.540485    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.757357    6.049852   20.744964    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.146764    2.661799   22.647309    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.853615    3.372165    8.035303    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.102034    4.908135   22.762995    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.914861    1.127339    7.921109    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:44:14 -4237.785444  -1.95
iter:   2 10:44:58 -4237.103454  -3.00  -2.23
iter:   3 10:45:42 -4236.813908  -3.03  -2.41
iter:   4 10:46:25 -4236.752999  -2.92  -2.64
iter:   5 10:47:09 -4236.728562c -3.36  -2.85
iter:   6 10:47:53 -4236.729820c -4.13  -3.04
iter:   7 10:48:36 -4236.718864c -4.61  -3.16
iter:   8 10:49:20 -4236.701537c -3.88  -3.33
iter:   9 10:50:05 -4236.701618c -5.21  -3.50
iter:  10 10:50:49 -4236.700716c -5.59  -3.59
iter:  11 10:51:33 -4236.700492c -5.10  -3.65
iter:  12 10:52:17 -4236.700460c -6.32  -3.82
iter:  13 10:53:00 -4236.700395c -6.46  -3.86
iter:  14 10:53:43 -4236.700149c -5.77  -3.91
iter:  15 10:54:27 -4236.700233c -6.47  -4.25c
iter:  16 10:55:27 -4236.700141c -7.11  -4.24c
iter:  17 10:56:12 -4236.700063c -6.69  -4.31c
iter:  18 10:56:56 -4236.700115c -6.22  -4.41c
iter:  19 10:57:40 -4236.700105c -7.35  -4.51c
iter:  20 10:58:21 -4236.700089c -7.93c -4.66c

Converged after 20 iterations.

Dipole moment: (-10.005340, 2.313802, 0.000340) |e|*Ang

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

Kinetic:       +407.940523
Potential:     -451.616028
External:        +0.000000
XC:            -4192.010514
Entropy (-ST):   -0.534217
Local:           -0.746961
--------------------------
Free energy:   -4236.967197
Extrapolated:  -4236.700089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.00719    1.33820
  0   310      0.09693    0.83301
  0   311      0.12416    0.70440
  0   312      0.35276    0.10476

  1   309     -0.53513    1.99497
  1   310     -0.38156    1.97686
  1   311     -0.09721    1.66525
  1   312      0.04293    1.10111


Fermi level: 0.06322

No gap

Forces in eV/Ang:
  0 Cu    0.01549   -0.00327    0.02459
  1 Cu    0.04434    0.03656   -0.01918
  2 Cu   -0.02570   -0.02922   -0.00178
  3 Cu    0.01381    0.04208   -0.01002
  4 Cu   -0.01866    0.00026   -0.04093
  5 Cu   -0.01204    0.00745   -0.10141
  6 Cu   -0.00392    0.00224    0.00906
  7 Cu    0.01236   -0.01365    0.03867
  8 Cu    0.00847   -0.00266   -0.01759
  9 Cu    0.00564   -0.00802   -0.01593
 10 Cu   -0.00316    0.00372   -0.02375
 11 Cu   -0.01017    0.00260   -0.05803
 12 Cu    0.00298   -0.00305    0.01153
 13 Cu   -0.00698    0.00561    0.01529
 14 Cu   -0.01036   -0.00551    0.02446
 15 Cu   -0.00078    0.01074    0.02128
 16 Cu   -0.01138    0.00655    0.04668
 17 Cu   -0.00187    0.00085   -0.03544
 18 Cu    0.00371   -0.00229   -0.00975
 19 Cu   -0.01739    0.00270   -0.04287
 20 Cu    0.00556    0.05181    0.01399
 21 Cu   -0.04423   -0.03585    0.01936
 22 Cu   -0.00841   -0.00814   -0.00853
 23 Cu    0.02456   -0.01605   -0.01834
 24 Cu   -0.00182   -0.04617   -0.00447
 25 Cu    0.00380    0.00252    0.00094
 26 Cu   -0.01075    0.01423   -0.03545
 27 Cu    0.01811   -0.00199    0.04355
 28 Cu   -0.00298    0.00241   -0.01227
 29 Cu   -0.00783   -0.00244   -0.02171
 30 Cu   -0.00956    0.00145    0.01730
 31 Cu    0.00539   -0.00295    0.02474
 32 Cu   -0.01069    0.00536    0.04776
 33 Cu   -0.01226    0.01249   -0.04080
 34 Cu   -0.01376    0.00535   -0.02516
 35 Cu   -0.00038    0.00765   -0.00561
 36 Cu    0.00096   -0.00730    0.00303
 37 Cu   -0.02311    0.01670    0.01927
 38 Cu    0.01141   -0.00819   -0.04905
 39 Cu    0.00912   -0.00700   -0.04815
 40 Cu   -0.00723    0.00104   -0.02525
 41 Cu    0.00012   -0.01299   -0.02374
 42 Cu    0.00639    0.00049    0.02272
 43 Cu    0.00879   -0.00474    0.05781
 44 Cu    0.01754   -0.00108    0.03770
 45 Cu    0.00938   -0.01472    0.03681
 46 Cu   -0.00283   -0.00095   -0.00178
 47 Cu   -0.01363   -0.04246    0.00929
 48 Cu    0.00960    0.00903    0.00930
 49 Cu    0.00175   -0.00099    0.03328
 50 Cu    0.00907    0.00379   -0.02366
 51 Cu    0.00271   -0.00487    0.02160
 52 Cu    0.01162   -0.00765    0.09833
 53 Cu    0.02601    0.02867    0.00399
 54 Cl   -0.01137    0.00083   -0.03619
 55 Cl    0.01090    0.00822    0.03582
 56 Cl    0.00332   -0.00084   -0.35388
 57 Cl   -0.00255    0.00240    0.35417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.911489   -0.025382   10.025588    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.188159    2.199458    9.976632    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.252708   -0.025527    9.934235    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.581462    2.283501    9.933664    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883961    2.996390   12.099216    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578973    0.754927   12.130236    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508769    3.018607   12.121229    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.198023    0.775623   12.113357    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512462    1.509800   14.268306    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819786    3.777246   14.268844    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893490    1.504231   14.281899    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202527    3.779305   14.253682    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898910   -0.007111   16.446119    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200686    2.264781   16.414827    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270484   -0.002657   16.419539    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581393    2.268723   16.419942    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885492    3.034045   18.565453    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571035    0.761756   18.530590    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510032    3.020718   18.562199    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.224061    0.765086   18.572106    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.468757    1.477311   20.709944    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828993    3.835021   20.708990    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.872452    1.498410   20.642565    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.206838    3.776912   20.664608    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.548092    4.556592    9.969026    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867052    4.536906   10.030896    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216120    5.302553   12.094974    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.794140    5.273208   12.110044    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121195    6.048422   14.237158    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516733    6.046798   14.280310    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508051    4.532164   16.415207    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890202    4.531327   16.404135    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.186356    5.287648   18.564887    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.820467    5.263006   18.571285    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.105004    6.060391   20.658111    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.512915    6.070792   20.642871    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.504522   -0.034726   10.042085    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810957    2.258982   10.020832    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.133811    3.005469   12.119460    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.832894    0.751345   12.119392    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130470    1.510682   14.280119    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439041    3.773340   14.265233    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503651   -0.005158   16.402308    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818140    2.262851   16.429979    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.135090    3.043078   18.586323    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802860    0.736553   18.586619    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.150032    1.498739   20.651845    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435368    3.752353   20.751677    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.144393    4.537479   10.040503    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448053    5.276890   12.153059    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750136    6.044304   14.263568    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126838    4.537627   16.403021    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440213    5.284657   18.553840    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.764699    6.061163   20.748728    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.145501    2.661540   22.652962    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.854841    3.373776    8.030222    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.102452    4.908082   22.707231    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.914564    1.127635    7.976900    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:59:40 -4237.538746  -2.52
iter:   2 11:00:19 -4236.772974  -2.88  -2.29
iter:   3 11:01:02 -4236.757399  -4.47  -2.98
iter:   4 11:01:46 -4236.785186c -3.92  -3.03
iter:   5 11:02:29 -4236.736493c -4.32  -2.90
iter:   6 11:03:27 -4236.734489c -4.98  -3.44
iter:   7 11:04:18 -4236.736824c -4.53  -3.49
iter:   8 11:05:02 -4236.735885c -6.05  -3.74
iter:   9 11:05:45 -4236.733761c -4.72  -3.81
iter:  10 11:06:29 -4236.733691c -6.22  -4.05c
iter:  11 11:07:28 -4236.733615c -6.06  -4.16c
iter:  12 11:08:13 -4236.733546c -7.00  -4.18c
iter:  13 11:08:56 -4236.733526c -7.10  -4.33c
iter:  14 11:09:41 -4236.733539c -6.80  -4.45c
iter:  15 11:10:25 -4236.733556c -7.39  -4.54c
iter:  16 11:11:09 -4236.733529c -6.69  -4.67c
iter:  17 11:11:53 -4236.733532c -7.46c -5.01c

Converged after 17 iterations.

Dipole moment: (-9.590916, 2.917477, 0.000094) |e|*Ang

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

Kinetic:       +410.193681
Potential:     -453.451595
External:        +0.000000
XC:            -4192.494562
Entropy (-ST):   -0.531875
Local:           -0.715119
--------------------------
Free energy:   -4236.999469
Extrapolated:  -4236.733532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.02394    1.35363
  0   310      0.13168    0.83244
  0   311      0.15497    0.72194
  0   312      0.38678    0.10537

  1   309     -0.50209    1.99505
  1   310     -0.34555    1.97655
  1   311     -0.06151    1.66224
  1   312      0.08356    1.07135


Fermi level: 0.09785

No gap

Forces in eV/Ang:
  0 Cu    0.00268    0.00338    0.02258
  1 Cu    0.05141    0.05621   -0.05093
  2 Cu   -0.01936   -0.02844    0.07697
  3 Cu    0.01840    0.03754    0.07102
  4 Cu    0.00599    0.00851   -0.00252
  5 Cu    0.00314   -0.00216   -0.04543
  6 Cu   -0.00635    0.00372    0.01419
  7 Cu    0.01383   -0.01224    0.03464
  8 Cu    0.01057   -0.00126    0.00317
  9 Cu    0.00499   -0.01094    0.00376
 10 Cu   -0.01173    0.00141   -0.01974
 11 Cu   -0.00950    0.00314   -0.03113
 12 Cu   -0.00002   -0.00135   -0.01932
 13 Cu   -0.00593    0.00887   -0.00398
 14 Cu   -0.00951   -0.00575    0.00456
 15 Cu   -0.00038    0.01040    0.00287
 16 Cu    0.00640   -0.00828    0.00165
 17 Cu    0.00273   -0.00193   -0.01863
 18 Cu    0.00587   -0.00399   -0.01459
 19 Cu   -0.01816    0.00459   -0.03882
 20 Cu    0.01901    0.06798    0.04627
 21 Cu   -0.05195   -0.05615    0.05127
 22 Cu   -0.00190   -0.01651   -0.00423
 23 Cu    0.00757   -0.00649   -0.00937
 24 Cu   -0.01563   -0.06248   -0.03735
 25 Cu    0.00901   -0.00221   -0.01135
 26 Cu   -0.00421   -0.01158    0.00457
 27 Cu    0.01788   -0.00435    0.03949
 28 Cu   -0.00013    0.00015    0.01918
 29 Cu   -0.00972    0.00668   -0.01829
 30 Cu   -0.01168   -0.00024   -0.00303
 31 Cu   -0.00146    0.00073    0.02087
 32 Cu    0.01051   -0.00275    0.00234
 33 Cu   -0.01384    0.01203   -0.03644
 34 Cu   -0.00115   -0.00189   -0.02333
 35 Cu    0.01024    0.00666   -0.00266
 36 Cu   -0.00972   -0.00610    0.00046
 37 Cu   -0.00591    0.00666    0.01012
 38 Cu   -0.00667    0.00719   -0.00320
 39 Cu   -0.01144    0.00183   -0.00255
 40 Cu    0.00016   -0.00260   -0.02153
 41 Cu   -0.00065   -0.01223   -0.00438
 42 Cu    0.00861   -0.00777    0.01821
 43 Cu    0.00830   -0.00499    0.03095
 44 Cu   -0.00654   -0.00937   -0.00063
 45 Cu    0.00418    0.01047   -0.00287
 46 Cu   -0.00839    0.00288    0.01029
 47 Cu   -0.01769   -0.03716   -0.07214
 48 Cu    0.00304    0.01725    0.00423
 49 Cu   -0.00289    0.00162    0.01714
 50 Cu    0.00808    0.00415   -0.00388
 51 Cu    0.01099   -0.00286    0.01798
 52 Cu   -0.00369    0.00113    0.04400
 53 Cu    0.01994    0.02904   -0.07540
 54 Cl   -0.01385    0.00331   -0.07884
 55 Cl    0.01271    0.00514    0.07771
 56 Cl    0.00498   -0.00221   -0.10025
 57 Cl   -0.00405    0.00410    0.10162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.913994   -0.025904   10.029805    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194905    2.204943    9.972897    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.246833   -0.034687    9.944589    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586868    2.294229    9.942683    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883197    2.996694   12.095587    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578606    0.755086   12.119765    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508046    3.019043   12.123051    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.199980    0.774094   12.118240    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514119    1.509568   14.268042    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820598    3.775546   14.268757    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891927    1.504503   14.278667    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200958    3.779743   14.247132    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.899021   -0.007396   16.444279    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199696    2.266115   16.414844    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268918   -0.003604   16.421100    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581357    2.270410   16.421092    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885273    3.033729   18.568838    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571037    0.761709   18.526927    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510688    3.020241   18.560352    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.221684    0.765779   18.566521    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.469473    1.484952   20.712831    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.822330    3.829712   20.712661    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.871775    1.495813   20.641388    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.209554    3.774968   20.662040    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.547890    4.549690    9.967470    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867544    4.537276   10.030152    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.215366    5.302731   12.092470    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.796570    5.272608   12.115839    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121054    6.048527   14.238927    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515239    6.047457   14.277416    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506201    4.532135   16.415463    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890294    4.531262   16.407486    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.186572    5.287781   18.568384    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818526    5.264459   18.566093    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.102785    6.061232   20.653782    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.514301    6.072059   20.642095    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.503239   -0.035888   10.042475    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.808455    2.261010   10.023506    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.133984    3.005556   12.115809    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.832471    0.751008   12.115873    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130123    1.510402   14.276659    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438914    3.771308   14.263748    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504940   -0.006057   16.405282    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819481    2.262070   16.436502    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.135726    3.042628   18.589450    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803495    0.736228   18.589456    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.149705    1.498527   20.652413    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.430034    3.741620   20.742403    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.145284    4.540214   10.041757    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448039    5.276884   12.156475    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751457    6.044965   14.262147    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128275    4.537104   16.405913    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440478    5.284347   18.564020    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770647    6.070367   20.738706    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.143291    2.661854   22.647331    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.856890    3.375031    8.036042    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.103236    4.907777   22.678810    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.913953    1.128287    8.005516    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:13:02 -4236.877884  -3.04
iter:   2 11:13:46 -4236.754177  -3.64  -2.69
iter:   3 11:14:30 -4236.750549c -4.88  -3.17
iter:   4 11:15:13 -4236.754143c -4.69  -3.23
iter:   5 11:15:57 -4236.746169c -4.45  -3.21
iter:   6 11:16:42 -4236.744522c -5.10  -3.66
iter:   7 11:17:26 -4236.744938c -5.34  -3.76
iter:   8 11:18:10 -4236.744754c -6.52  -3.98
iter:   9 11:19:04 -4236.744429c -5.70  -4.10c
iter:  10 11:19:55 -4236.744514c -6.64  -4.20c
iter:  11 11:20:39 -4236.744378c -6.25  -4.15c
iter:  12 11:21:24 -4236.744342c -6.96  -4.36c
iter:  13 11:22:08 -4236.744323c -6.84  -4.57c
iter:  14 11:22:53 -4236.744325c -8.03c -4.76c

Converged after 14 iterations.

Dipole moment: (-9.184009, 3.445649, 0.000124) |e|*Ang

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

Kinetic:       +411.849963
Potential:     -454.766252
External:        +0.000000
XC:            -4192.859936
Entropy (-ST):   -0.530838
Local:           -0.702681
--------------------------
Free energy:   -4237.009744
Extrapolated:  -4236.744325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.04221    1.35903
  0   310      0.15113    0.83276
  0   311      0.17223    0.73235
  0   312      0.40464    0.10703

  1   309     -0.48390    1.99512
  1   310     -0.32347    1.97594
  1   311     -0.04108    1.65966
  1   312      0.10453    1.06405


Fermi level: 0.11736

No gap

Forces in eV/Ang:
  0 Cu   -0.00525    0.00798    0.01478
  1 Cu    0.01301   -0.00178    0.00160
  2 Cu    0.00399   -0.00159    0.06753
  3 Cu    0.00809    0.00422    0.06471
  4 Cu    0.02002    0.00302    0.01549
  5 Cu    0.00696   -0.00438    0.00552
  6 Cu   -0.00161    0.00054    0.01032
  7 Cu    0.00589    0.00667    0.00364
  8 Cu    0.00548    0.00077    0.02012
  9 Cu    0.00081   -0.00728    0.02066
 10 Cu   -0.00978   -0.00026   -0.01085
 11 Cu   -0.00562    0.00129   -0.00017
 12 Cu   -0.00552    0.00214   -0.03206
 13 Cu   -0.00161    0.00581   -0.02033
 14 Cu   -0.00096   -0.00048   -0.00904
 15 Cu   -0.00066    0.00040   -0.00921
 16 Cu    0.01337   -0.00923   -0.02401
 17 Cu   -0.00104   -0.00010   -0.00830
 18 Cu    0.00124   -0.00147   -0.00960
 19 Cu    0.00094    0.00677   -0.00707
 20 Cu   -0.01038    0.00449   -0.00441
 21 Cu   -0.01152    0.00275   -0.00240
 22 Cu    0.01032   -0.01560   -0.00310
 23 Cu   -0.02462    0.01181   -0.00780
 24 Cu    0.01200   -0.00313    0.00760
 25 Cu   -0.00022    0.00329   -0.00591
 26 Cu    0.00680   -0.02053    0.02213
 27 Cu   -0.00039   -0.00640    0.00902
 28 Cu    0.00486   -0.00359    0.03200
 29 Cu   -0.00629    0.00623   -0.00869
 30 Cu   -0.00656   -0.00233   -0.01980
 31 Cu   -0.00501    0.00231    0.00848
 32 Cu    0.01431   -0.00823   -0.02377
 33 Cu   -0.00591   -0.00649   -0.00463
 34 Cu    0.00664   -0.00665   -0.01552
 35 Cu    0.01630   -0.00429   -0.00244
 36 Cu   -0.01562    0.00510    0.00109
 37 Cu    0.02480   -0.01111    0.00774
 38 Cu   -0.01371    0.00863    0.02386
 39 Cu   -0.01482    0.00758    0.02402
 40 Cu    0.00409   -0.00410   -0.00900
 41 Cu   -0.00042   -0.00199    0.00829
 42 Cu    0.00555   -0.00710    0.00920
 43 Cu    0.00459   -0.00294    0.00041
 44 Cu   -0.02062   -0.00374   -0.01712
 45 Cu   -0.00737    0.01954   -0.01959
 46 Cu    0.00123   -0.00290    0.00472
 47 Cu   -0.00689   -0.00283   -0.06509
 48 Cu   -0.00929    0.01618    0.00290
 49 Cu    0.00103   -0.00033    0.00776
 50 Cu   -0.00026   -0.00099    0.00963
 51 Cu    0.00884   -0.00133    0.00984
 52 Cu   -0.00747    0.00320   -0.00550
 53 Cu   -0.00337    0.00311   -0.06672
 54 Cl   -0.01491    0.00266    0.02943
 55 Cl    0.01402    0.00686   -0.02791
 56 Cl    0.00693   -0.00434   -0.01614
 57 Cl   -0.00654    0.00486    0.01428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.914138   -0.025086   10.033001    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.198532    2.206316    9.972175    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.245522   -0.037560    9.955687    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.589391    2.297951    9.953016    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.885259    2.997152   12.096099    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.579219    0.754684   12.116653    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.507614    3.019244   12.124860    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201333    0.774400   12.120312    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515283    1.509580   14.270236    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820954    3.774153   14.271080    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890331    1.504594   14.276267    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199771    3.780033   14.244847    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898404   -0.007235   16.440051    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199183    2.267211   16.412538    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268301   -0.003954   16.420676    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581254    2.270990   16.420513    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886722    3.032588   18.567288    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570877    0.761701   18.524582    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.511056    3.019913   18.558614    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.221030    0.766829   18.563806    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.468354    1.487765   20.712944    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.818913    3.828516   20.713266    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.872769    1.493221   20.640628    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.207428    3.775788   20.660116    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.549371    4.547274    9.968166    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867632    4.537830   10.029305    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.215882    5.300412   12.094131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797317    5.271635   12.118856    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121582    6.048138   14.243120    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514013    6.048334   14.275381    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504845    4.531856   16.413303    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889773    4.531493   16.409644    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.188258    5.286875   18.566904    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817175    5.264139   18.563802    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.102901    6.060680   20.650462    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.516588    6.071916   20.641543    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.501067   -0.035618   10.042739    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810667    2.260309   10.025460    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132486    3.006550   12.117248    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.830653    0.751764   12.117375    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130447    1.509847   14.274408    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438838    3.770422   14.264104    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506009   -0.007124   16.407411    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820471    2.261468   16.438808    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.133545    3.042037   18.588581    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802858    0.738385   18.588203    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.149794    1.498078   20.653063    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.427674    3.738059   20.731954    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.144482    4.542921   10.042519    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448192    5.276826   12.158668    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751852    6.045045   14.262685    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129723    4.536746   16.408085    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.439773    5.284570   18.567024    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.772055    6.073428   20.727815    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.140787    2.662267   22.649619    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.859240    3.376275    8.033997    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.104316    4.907159   22.666447    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.912975    1.129074    8.017699    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:24:02 -4236.768487  -3.59
iter:   2 11:24:46 -4236.750372  -4.36  -3.06
iter:   3 11:25:44 -4236.750007c -5.39  -3.47
iter:   4 11:26:27 -4236.749344c -5.68  -3.52
iter:   5 11:27:12 -4236.748492c -5.05  -3.58
iter:   6 11:27:55 -4236.748165c -5.88  -3.96
iter:   7 11:28:39 -4236.748174c -6.32  -4.10c
iter:   8 11:29:23 -4236.748148c -7.35  -4.23c
iter:   9 11:30:07 -4236.748145c -6.60  -4.31c
iter:  10 11:30:51 -4236.748150c -7.49c -4.59c

Converged after 10 iterations.

Dipole moment: (-8.988416, 3.603175, 0.001702) |e|*Ang

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

Kinetic:       +411.979338
Potential:     -454.803271
External:        +0.000000
XC:            -4192.950627
Entropy (-ST):   -0.530630
Local:           -0.708275
--------------------------
Free energy:   -4237.013465
Extrapolated:  -4236.748150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.04200    1.36130
  0   310      0.15126    0.83365
  0   311      0.17148    0.73728
  0   312      0.40411    0.10788

  1   309     -0.48504    1.99519
  1   310     -0.32171    1.97560
  1   311     -0.04015    1.65790
  1   312      0.10435    1.06654


Fermi level: 0.11767

No gap

Forces in eV/Ang:
  0 Cu   -0.01028    0.00946    0.00034
  1 Cu    0.00146   -0.00612    0.00009
  2 Cu    0.01444    0.01274    0.03213
  3 Cu   -0.00011   -0.01381    0.03005
  4 Cu    0.00931    0.00220    0.01671
  5 Cu    0.00291   -0.00238    0.03226
  6 Cu    0.00724   -0.00405    0.00481
  7 Cu   -0.00058    0.00182    0.00020
  8 Cu   -0.00213   -0.00014    0.01687
  9 Cu   -0.00170    0.00041    0.01764
 10 Cu    0.00004   -0.00140   -0.00550
 11 Cu   -0.00045   -0.00146    0.01711
 12 Cu   -0.00334    0.00151   -0.01590
 13 Cu    0.00073   -0.00196   -0.02094
 14 Cu    0.00392    0.00139   -0.01560
 15 Cu    0.00049   -0.00468   -0.01526
 16 Cu    0.00489   -0.00754   -0.02894
 17 Cu   -0.00040   -0.00079    0.00027
 18 Cu   -0.00803    0.00377   -0.00666
 19 Cu    0.00113   -0.00131   -0.00222
 20 Cu   -0.00768   -0.00687   -0.00290
 21 Cu   -0.00034    0.00673   -0.00145
 22 Cu    0.00454   -0.00584   -0.00618
 23 Cu   -0.02571    0.01258    0.00182
 24 Cu    0.00878    0.00826    0.00450
 25 Cu   -0.00102    0.00425   -0.00266
 26 Cu    0.00264   -0.00947    0.01978
 27 Cu   -0.00037    0.00111    0.00214
 28 Cu    0.00307   -0.00250    0.01375
 29 Cu    0.00067   -0.00107   -0.00320
 30 Cu    0.00161   -0.00061   -0.02026
 31 Cu   -0.00253    0.00067   -0.00748
 32 Cu    0.00814   -0.00160   -0.02917
 33 Cu    0.00073   -0.00228   -0.00132
 34 Cu    0.01126   -0.00879   -0.00279
 35 Cu    0.00570   -0.00379   -0.00581
 36 Cu   -0.00492    0.00463    0.00197
 37 Cu    0.02571   -0.01196   -0.00247
 38 Cu   -0.00510    0.00763    0.02786
 39 Cu   -0.00864    0.00054    0.02792
 40 Cu    0.00203   -0.00193    0.00429
 41 Cu   -0.00095    0.00365    0.01138
 42 Cu   -0.00103    0.00058    0.00020
 43 Cu   -0.00007   -0.00002   -0.01934
 44 Cu   -0.00945   -0.00217   -0.01816
 45 Cu   -0.00346    0.00813   -0.01925
 46 Cu    0.00223   -0.00351   -0.00027
 47 Cu    0.00161    0.01543   -0.03107
 48 Cu   -0.00416    0.00620    0.00313
 49 Cu    0.00022    0.00061   -0.00300
 50 Cu   -0.00496   -0.00274    0.01292
 51 Cu   -0.00097    0.00002    0.00106
 52 Cu   -0.00353    0.00147   -0.03498
 53 Cu   -0.01393   -0.01213   -0.03200
 54 Cl   -0.01597    0.00353   -0.00082
 55 Cl    0.01499    0.00487    0.00770
 56 Cl    0.00333   -0.00317   -0.02940
 57 Cl   -0.00305    0.00398    0.03410

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.914713   -0.021815   10.045788    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.213039    2.211808    9.969289    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.240281   -0.049051   10.000081    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.599485    2.312842    9.994347    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.893504    2.998986   12.098147    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.581674    0.753076   12.104203    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.505889    3.020045   12.132095    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206745    0.775622   12.128601    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.519937    1.509629   14.279012    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822376    3.768579   14.280372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.883945    1.504959   14.266664    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.195024    3.781195   14.235710    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895940   -0.006594   16.423140    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197130    2.271595   16.403313    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265831   -0.005354   16.418977    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580840    2.273308   16.418196    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892521    3.028025   18.561089    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570236    0.761670   18.515201    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512529    3.018604   18.551663    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218417    0.771029   18.552948    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.463877    1.499018   20.713399    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.805249    3.823732   20.715685    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.876746    1.482853   20.637589    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.198923    3.779067   20.652418    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.555295    4.537610    9.970947    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867986    4.540046   10.025918    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.217947    5.291137   12.100775    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800307    5.267746   12.130925    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123696    6.046582   14.259892    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.509106    6.051841   14.267243    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.499420    4.530740   16.404664    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887686    4.532419   16.418275    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.195001    5.283251   18.560983    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.811772    5.262858   18.554637    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.103365    6.058474   20.637182    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.525733    6.071343   20.639334    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.492381   -0.034538   10.043795    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.819517    2.257503   10.033273    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126491    3.010525   12.123001    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.823384    0.754790   12.123382    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131745    1.507625   14.265401    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438535    3.766880   14.265531    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510286   -0.011391   16.415929    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.824430    2.259064   16.448029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.124819    3.039673   18.585105    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800313    0.747016   18.583190    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.150150    1.496284   20.655662    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.418236    3.723814   20.690161    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.141272    4.553751   10.045568    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448805    5.276594   12.167439    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753433    6.045365   14.264837    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135514    4.535316   16.416774    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436952    5.285460   18.579042    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.777685    6.085673   20.684248    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.130771    2.663919   22.658774    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.868637    3.381252    8.025820    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.108632    4.904687   22.616993    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.909061    1.132221    8.066433    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:31:59 -4237.079403  -2.37
iter:   2 11:32:43 -4236.811158  -3.13  -2.45
iter:   3 11:33:29 -4236.802465c -3.86  -2.78
iter:   4 11:34:25 -4236.751031c -4.39  -2.81
iter:   5 11:35:27 -4236.742717c -3.78  -2.99
iter:   6 11:36:15 -4236.737211c -4.72  -3.35
iter:   7 11:36:58 -4236.737191c -5.00  -3.48
iter:   8 11:37:43 -4236.736758c -6.18  -3.61
iter:   9 11:38:43 -4236.736519c -5.48  -3.69
iter:  10 11:39:31 -4236.736558c -6.43  -4.01c
iter:  11 11:40:21 -4236.736493c -6.87  -4.03c
iter:  12 11:41:05 -4236.736466c -6.02  -4.12c
iter:  13 11:41:49 -4236.736432c -6.74  -4.32c
iter:  14 11:42:33 -4236.736423c -7.04  -4.56c
iter:  15 11:43:17 -4236.736419c -7.71c -4.69c

Converged after 15 iterations.

Dipole moment: (-8.201267, 4.230434, 0.001171) |e|*Ang

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

Kinetic:       +414.962382
Potential:     -457.198939
External:        +0.000000
XC:            -4193.539763
Entropy (-ST):   -0.529827
Local:           -0.695186
--------------------------
Free energy:   -4237.001332
Extrapolated:  -4236.736419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.04221    1.36968
  0   310      0.15305    0.83535
  0   311      0.17011    0.75372
  0   312      0.40262    0.11166

  1   309     -0.48791    1.99542
  1   310     -0.31332    1.97404
  1   311     -0.03526    1.65004
  1   312      0.10448    1.07653


Fermi level: 0.11982

No gap

Forces in eV/Ang:
  0 Cu   -0.01302    0.00916   -0.03081
  1 Cu   -0.03198   -0.01779    0.01029
  2 Cu    0.03595    0.04505   -0.07629
  3 Cu   -0.02003   -0.05399   -0.07588
  4 Cu   -0.01564    0.00558    0.02654
  5 Cu   -0.01002    0.00442    0.14165
  6 Cu    0.03754   -0.01907   -0.01499
  7 Cu   -0.02102   -0.00784   -0.01236
  8 Cu   -0.02945   -0.00595    0.01621
  9 Cu   -0.00948    0.02789    0.01770
 10 Cu    0.03237   -0.00683    0.01801
 11 Cu    0.01466   -0.01067    0.07943
 12 Cu    0.00077    0.00042    0.03780
 13 Cu    0.00831   -0.02881   -0.01714
 14 Cu    0.02177    0.01055   -0.02783
 15 Cu    0.00203   -0.02555   -0.02554
 16 Cu   -0.02168   -0.00411   -0.04645
 17 Cu   -0.00375    0.00005    0.03372
 18 Cu   -0.03686    0.01907    0.01594
 19 Cu    0.00442   -0.02452    0.01775
 20 Cu   -0.00105   -0.04552   -0.01709
 21 Cu    0.03549    0.02106   -0.01605
 22 Cu   -0.01444    0.02571   -0.01841
 23 Cu   -0.02327    0.01119    0.01448
 24 Cu   -0.00027    0.04309    0.01284
 25 Cu   -0.00348    0.00906    0.02739
 26 Cu   -0.01070    0.01715    0.01797
 27 Cu   -0.00448    0.02302   -0.02034
 28 Cu   -0.00100   -0.00068   -0.03746
 29 Cu    0.02386   -0.02560    0.02141
 30 Cu    0.02889    0.00440   -0.01613
 31 Cu    0.00227   -0.00384   -0.04870
 32 Cu   -0.01016    0.01946   -0.04832
 33 Cu    0.02129    0.00699    0.01344
 34 Cu    0.01274   -0.00893    0.03049
 35 Cu   -0.02939   -0.00331   -0.01847
 36 Cu    0.03093    0.00381    0.01770
 37 Cu    0.02347   -0.01095   -0.01582
 38 Cu    0.02025    0.00499    0.04684
 39 Cu    0.01052   -0.01963    0.04710
 40 Cu   -0.00312    0.00319    0.04969
 41 Cu   -0.00227    0.02470    0.02582
 42 Cu   -0.02470    0.02358   -0.01873
 43 Cu   -0.01544    0.00908   -0.07868
 44 Cu    0.01676   -0.00480   -0.02347
 45 Cu    0.01040   -0.01691   -0.02061
 46 Cu    0.00625   -0.00715   -0.02937
 47 Cu    0.01935    0.05259    0.07041
 48 Cu    0.01464   -0.02476    0.01775
 49 Cu    0.00440   -0.00032   -0.03420
 50 Cu   -0.02263   -0.01142    0.02837
 51 Cu   -0.03288    0.00593   -0.01706
 52 Cu    0.01003   -0.00543   -0.14150
 53 Cu   -0.03460   -0.04224    0.07281
 54 Cl   -0.01630    0.00645   -0.02201
 55 Cl    0.01063   -0.00061    0.02618
 56 Cl    0.01047   -0.00873    0.02816
 57 Cl   -0.01043    0.00878   -0.02310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.914264   -0.024369   10.035803    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.201710    2.207519    9.971543    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.244374   -0.040078    9.965413    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.591603    2.301214    9.962071    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.887065    2.997554   12.096548    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.579757    0.754332   12.113925    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.507236    3.019419   12.126445    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202518    0.774667   12.122128    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.516303    1.509591   14.272159    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821265    3.772932   14.273116    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888932    1.504674   14.274163    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198731    3.780288   14.242846    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897864   -0.007095   16.436346    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198733    2.268172   16.410517    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267760   -0.004261   16.420304    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581163    2.271498   16.420005    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887993    3.031588   18.565930    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570737    0.761694   18.522527    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.511379    3.019627   18.557091    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220458    0.767749   18.561427    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.467373    1.490231   20.713044    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.815920    3.827468   20.713796    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.873640    1.490950   20.639962    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205565    3.776506   20.658429    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.550669    4.545157    9.968775    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867710    4.538315   10.028563    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216335    5.298380   12.095587    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797973    5.270783   12.121500    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122045    6.047797   14.246795    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512938    6.049102   14.273598    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503656    4.531611   16.411411    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889316    4.531696   16.411535    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.189735    5.286081   18.565607    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815991    5.263858   18.561794    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.103003    6.060197   20.647553    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.518591    6.071790   20.641059    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.499164   -0.035382   10.042970    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.812606    2.259694   10.027172    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131172    3.007421   12.118508    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.829061    0.752427   12.118691    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130732    1.509360   14.272434    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438772    3.769646   14.264417    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506946   -0.008059   16.409277    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821338    2.260942   16.440828    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.131633    3.041519   18.587819    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802301    0.740276   18.587105    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.149872    1.497685   20.653632    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.425607    3.734938   20.722798    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143778    4.545294   10.043187    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448327    5.276775   12.160589    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.752199    6.045115   14.263156    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130992    4.536433   16.409989    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.439155    5.284765   18.569657    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.773289    6.076111   20.718270    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.138592    2.662629   22.651625    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.861298    3.377365    8.032206    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.105261    4.906617   22.655612    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.912117    1.129763    8.028376    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:44:25 -4236.982945  -2.58
iter:   2 11:45:08 -4236.770032  -3.33  -2.54
iter:   3 11:45:51 -4236.761742c -4.43  -2.97
iter:   4 11:46:35 -4236.766695c -4.43  -3.04
iter:   5 11:47:19 -4236.753234c -4.14  -3.07
iter:   6 11:48:02 -4236.749607c -4.83  -3.44
iter:   7 11:48:46 -4236.749801c -5.36  -3.61
iter:   8 11:49:30 -4236.749461c -6.19  -3.73
iter:   9 11:50:13 -4236.749484c -5.52  -3.81
iter:  10 11:50:57 -4236.749447c -6.14  -4.08c
iter:  11 11:51:41 -4236.749328c -6.84  -4.11c
iter:  12 11:52:25 -4236.749303c -6.69  -4.26c
iter:  13 11:53:09 -4236.749301c -6.96  -4.37c
iter:  14 11:53:53 -4236.749302c -7.64c -4.57c

Converged after 14 iterations.

Dipole moment: (-8.815751, 3.741460, -0.000230) |e|*Ang

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

Kinetic:       +412.924259
Potential:     -455.611184
External:        +0.000000
XC:            -4193.086387
Entropy (-ST):   -0.530479
Local:           -0.710750
--------------------------
Free energy:   -4237.014542
Extrapolated:  -4236.749302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.04282    1.36276
  0   310      0.15251    0.83314
  0   311      0.17199    0.74026
  0   312      0.40456    0.10861

  1   309     -0.48512    1.99525
  1   310     -0.31922    1.97527
  1   311     -0.03848    1.65644
  1   312      0.10502    1.06895


Fermi level: 0.11883

No gap

Forces in eV/Ang:
  0 Cu   -0.00894    0.00835    0.00114
  1 Cu   -0.00405   -0.00721    0.00743
  2 Cu    0.01935    0.02048    0.01716
  3 Cu   -0.00453   -0.02232    0.01550
  4 Cu    0.00327    0.00201    0.01712
  5 Cu   -0.00259   -0.00002    0.05458
  6 Cu    0.01492   -0.00783    0.00284
  7 Cu   -0.00554    0.00157   -0.00399
  8 Cu   -0.00799   -0.00243    0.01824
  9 Cu   -0.00283    0.00653    0.01917
 10 Cu    0.00754   -0.00254    0.00207
 11 Cu    0.00191   -0.00300    0.02998
 12 Cu   -0.00360    0.00161   -0.00570
 13 Cu    0.00205   -0.00759   -0.01752
 14 Cu    0.00864    0.00385   -0.01789
 15 Cu    0.00064   -0.01047   -0.01711
 16 Cu   -0.00220   -0.00493   -0.03098
 17 Cu   -0.00218   -0.00018    0.01018
 18 Cu   -0.01457    0.00712   -0.00091
 19 Cu    0.00316   -0.00627    0.00463
 20 Cu   -0.00663   -0.01498   -0.01153
 21 Cu    0.00675    0.00951   -0.01001
 22 Cu   -0.00018   -0.00080   -0.01085
 23 Cu   -0.02492    0.01213   -0.00216
 24 Cu    0.00701    0.01435    0.01196
 25 Cu   -0.00224    0.00579    0.01229
 26 Cu    0.00057   -0.00215    0.01835
 27 Cu   -0.00327    0.00589   -0.00417
 28 Cu    0.00299   -0.00257    0.00622
 29 Cu    0.00557   -0.00725    0.00483
 30 Cu    0.00695    0.00050   -0.01671
 31 Cu   -0.00100   -0.00073   -0.01567
 32 Cu    0.00167    0.00335   -0.03170
 33 Cu    0.00563   -0.00147    0.00422
 34 Cu    0.00963   -0.00756   -0.00053
 35 Cu   -0.00088   -0.00249   -0.01031
 36 Cu    0.00182    0.00318    0.01068
 37 Cu    0.02514   -0.01155    0.00205
 38 Cu    0.00127    0.00482    0.03140
 39 Cu   -0.00170   -0.00357    0.03191
 40 Cu    0.00001   -0.00062    0.01691
 41 Cu   -0.00157    0.00901    0.01774
 42 Cu   -0.00646    0.00575   -0.00205
 43 Cu   -0.00307    0.00146   -0.02892
 44 Cu   -0.00339   -0.00233   -0.01671
 45 Cu   -0.00074    0.00193   -0.01738
 46 Cu    0.00421   -0.00494   -0.01271
 47 Cu    0.00466    0.02237   -0.01772
 48 Cu    0.00077    0.00166    0.01203
 49 Cu    0.00268   -0.00032   -0.00946
 50 Cu   -0.00980   -0.00494    0.01955
 51 Cu   -0.00833    0.00125   -0.00092
 52 Cu    0.00217   -0.00133   -0.05315
 53 Cu   -0.01816   -0.01774   -0.01804
 54 Cl   -0.01315    0.00380   -0.01922
 55 Cl    0.00995    0.00404    0.01767
 56 Cl    0.00866   -0.00538    0.02273
 57 Cl   -0.00833    0.00583   -0.02444

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.912795   -0.023068   10.036459    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.202156    2.207609    9.971408    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.246818   -0.037265    9.970015    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.590905    2.298352    9.966487    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.888349    2.998126   12.099183    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.579865    0.754127   12.119326    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508461    3.018762   12.127187    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202337    0.774871   12.122234    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515765    1.509389   14.274572    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821042    3.773269   14.275621    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889270    1.504462   14.273887    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198694    3.780073   14.245717    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897340   -0.006872   16.434601    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198856    2.267684   16.408182    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268496   -0.003931   16.418321    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581184    2.270574   16.418113    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888452    3.030612   18.561802    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570580    0.761624   18.523138    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510174    3.020184   18.556532    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220575    0.767436   18.561256    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.466915    1.489760   20.712714    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.815740    3.827594   20.713690    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.873989    1.490418   20.638945    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.202113    3.778214   20.657951    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.551234    4.545655    9.969295    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867682    4.538836   10.029336    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216546    5.297080   12.098571    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797851    5.271067   12.121760    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122494    6.047433   14.248591    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513202    6.048674   14.273625    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504060    4.531587   16.409157    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889027    4.531726   16.410500    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.190652    5.286030   18.561427    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816176    5.263666   18.561675    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.104578    6.059003   20.646926    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.519002    6.071380   20.640084    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.498860   -0.034888   10.043935    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.816098    2.258058   10.027644    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130622    3.008374   12.122660    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.828131    0.752441   12.122894    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130899    1.509153   14.273569    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438630    3.770383   14.266349    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506574   -0.007796   16.409510    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821238    2.260963   16.438061    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.130317    3.040895   18.585156    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802067    0.741518   18.584280    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.150107    1.497254   20.652782    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.426362    3.737859   20.718184    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143514    4.545924   10.044290    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448525    5.276788   12.160017    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751317    6.044635   14.265304    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130553    4.536478   16.410348    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438996    5.284810   18.564383    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770982    6.073608   20.713605    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.136829    2.663127   22.649562    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.862730    3.377896    8.034099    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.106306    4.905959   22.659237    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.911114    1.130477    8.024533    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:55:02 -4236.867886  -3.40
iter:   2 11:55:46 -4236.756019  -3.69  -2.71
iter:   3 11:56:29 -4236.756823c -4.95  -3.42
iter:   4 11:57:13 -4236.752097c -5.56  -3.37
iter:   5 11:57:57 -4236.751659c -5.24  -3.64
iter:   6 11:58:51 -4236.751548c -6.40  -4.08c
iter:   7 11:59:47 -4236.751490c -6.43  -4.10c
iter:   8 12:00:49 -4236.751537c -6.38  -4.27c
iter:   9 12:01:44 -4236.751495c -6.52  -4.45c
iter:  10 12:02:28 -4236.751487c -7.23  -4.53c
iter:  11 12:03:11 -4236.751486c -7.98c -4.62c

Converged after 11 iterations.

Dipole moment: (-8.924974, 3.524749, 0.000150) |e|*Ang

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

Kinetic:       +412.603874
Potential:     -455.300562
External:        +0.000000
XC:            -4193.077816
Entropy (-ST):   -0.530738
Local:           -0.711613
--------------------------
Free energy:   -4237.016855
Extrapolated:  -4236.751486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.03979    1.36180
  0   310      0.14891    0.83487
  0   311      0.16922    0.73803
  0   312      0.40083    0.10911

  1   309     -0.48861    1.99526
  1   310     -0.32193    1.97514
  1   311     -0.04144    1.65562
  1   312      0.10131    1.07125


Fermi level: 0.11558

No gap

Forces in eV/Ang:
  0 Cu   -0.00461    0.00655   -0.00000
  1 Cu   -0.00295   -0.00406    0.01081
  2 Cu    0.01141    0.00947   -0.00016
  3 Cu    0.00034   -0.01095   -0.00171
  4 Cu    0.00038    0.00221    0.01039
  5 Cu   -0.00169    0.00115    0.04076
  6 Cu    0.01035   -0.00528    0.00272
  7 Cu   -0.00251    0.00013    0.00207
  8 Cu   -0.00625   -0.00223    0.00402
  9 Cu   -0.00170    0.00565    0.00490
 10 Cu    0.00671   -0.00128    0.00269
 11 Cu    0.00287   -0.00308    0.01549
 12 Cu   -0.00121    0.00058    0.00717
 13 Cu    0.00085   -0.00677   -0.00450
 14 Cu    0.00511    0.00217   -0.00779
 15 Cu    0.00053   -0.00672   -0.00754
 16 Cu   -0.00396   -0.00477   -0.02065
 17 Cu   -0.00127   -0.00064   -0.00068
 18 Cu   -0.01050    0.00487   -0.00164
 19 Cu    0.00040   -0.00407   -0.00181
 20 Cu   -0.00381   -0.01021   -0.01348
 21 Cu    0.00479    0.00560   -0.01246
 22 Cu   -0.00287    0.00562   -0.01092
 23 Cu   -0.01096    0.00420   -0.00189
 24 Cu    0.00434    0.01027    0.01405
 25 Cu    0.00145    0.00323    0.01049
 26 Cu   -0.00151   -0.00042    0.01123
 27 Cu   -0.00040    0.00378    0.00255
 28 Cu    0.00075   -0.00150   -0.00710
 29 Cu    0.00422   -0.00698    0.00451
 30 Cu    0.00551    0.00084   -0.00369
 31 Cu    0.00088   -0.00164   -0.01328
 32 Cu    0.00106    0.00438   -0.02093
 33 Cu    0.00248   -0.00015   -0.00196
 34 Cu    0.00532   -0.00546    0.00072
 35 Cu   -0.00732   -0.00327   -0.01082
 36 Cu    0.00813    0.00386    0.01119
 37 Cu    0.01127   -0.00353    0.00227
 38 Cu    0.00383    0.00442    0.02108
 39 Cu   -0.00120   -0.00493    0.02130
 40 Cu   -0.00180    0.00049    0.01340
 41 Cu   -0.00127    0.00553    0.00729
 42 Cu   -0.00501    0.00550   -0.00331
 43 Cu   -0.00369    0.00172   -0.01504
 44 Cu   -0.00063   -0.00271   -0.01053
 45 Cu    0.00114    0.00009   -0.01067
 46 Cu   -0.00005   -0.00228   -0.01034
 47 Cu    0.00032    0.01118    0.00067
 48 Cu    0.00366   -0.00507    0.01186
 49 Cu    0.00173    0.00023    0.00064
 50 Cu   -0.00602   -0.00323    0.00840
 51 Cu   -0.00740    0.00016   -0.00288
 52 Cu    0.00151   -0.00154   -0.04029
 53 Cu   -0.01046   -0.00810    0.00023
 54 Cl   -0.01508    0.00353   -0.00903
 55 Cl    0.01270    0.00394    0.01019
 56 Cl    0.00424   -0.00407   -0.04608
 57 Cl   -0.00370    0.00489    0.04610

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.910658   -0.020105   10.039098    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.204327    2.207764    9.972735    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.250466   -0.034768    9.981783    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.592052    2.296043    9.977256    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.890869    2.999320   12.104067    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.579969    0.753872   12.130855    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511556    3.017140   12.129532    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202400    0.775273   12.123854    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514718    1.508752   14.279422    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820697    3.773848   14.280815    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889921    1.504008   14.272663    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198450    3.779448   14.250424    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896175   -0.006432   16.431354    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198843    2.266560   16.403275    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269898   -0.003385   16.414325    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581260    2.268659   16.414158    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888985    3.028079   18.552711    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570062    0.761440   18.522530    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507043    3.021546   18.554648    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220413    0.766879   18.559243    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.464987    1.489053   20.709983    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.814342    3.828084   20.711705    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.874388    1.489136   20.635328    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.195217    3.781249   20.655981    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.553589    4.546634    9.972831    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867881    4.540388   10.031658    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216821    5.294425   12.104674    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.798059    5.271581   12.124179    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123440    6.046537   14.251895    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513563    6.047451   14.273308    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504707    4.531550   16.404580    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888550    4.531599   16.408153    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.192722    5.286297   18.552257    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816118    5.263269   18.559931    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.107118    6.056514   20.644377    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.519602    6.070376   20.636683    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.498598   -0.033604   10.047217    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.823150    2.255288   10.029687    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129916    3.010729   12.131789    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.825941    0.751949   12.132166    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130955    1.508675   14.276011    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438173    3.771689   14.270178    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505855   -0.007138   16.410417    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821054    2.260936   16.433574    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127653    3.039475   18.580012    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.801637    0.743955   18.578705    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.150510    1.496034   20.650276    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.425482    3.740357   20.706895    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143466    4.547489   10.048190    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.449171    5.276792   12.160587    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749449    6.043568   14.269686    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.129573    4.536381   16.411509    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438741    5.284688   18.553035    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.767717    6.071834   20.701893    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.130722    2.664546   22.646486    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.867928    3.379954    8.037317    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.108931    4.904125   22.647760    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.908695    1.132632    8.035666    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:04:20 -4237.204411  -2.80
iter:   2 12:05:05 -4236.759927  -3.11  -2.41
iter:   3 12:05:49 -4236.756368  -4.90  -3.35
iter:   4 12:06:33 -4236.757989c -4.86  -3.33
iter:   5 12:07:17 -4236.754195c -5.19  -3.40
iter:   6 12:08:01 -4236.753724c -5.91  -3.76
iter:   7 12:08:52 -4236.753640c -5.82  -3.85
iter:   8 12:09:36 -4236.753805c -6.03  -4.06c
iter:   9 12:10:20 -4236.753675c -6.54  -4.21c
iter:  10 12:11:16 -4236.753604c -6.43  -4.31c
iter:  11 12:12:12 -4236.753597c -7.29  -4.38c
iter:  12 12:12:56 -4236.753560c -6.88  -4.41c
iter:  13 12:13:40 -4236.753556c -7.90c -4.89c

Converged after 13 iterations.

Dipole moment: (-9.079882, 3.189983, 0.000387) |e|*Ang

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

Kinetic:       +413.913092
Potential:     -456.362539
External:        +0.000000
XC:            -4193.338935
Entropy (-ST):   -0.530680
Local:           -0.699835
--------------------------
Free energy:   -4237.018896
Extrapolated:  -4236.753556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309      0.04249    1.36389
  0   310      0.15132    0.83864
  0   311      0.17192    0.74032
  0   312      0.40239    0.11079

  1   309     -0.48609    1.99529
  1   310     -0.31640    1.97456
  1   311     -0.03706    1.65221
  1   312      0.10521    1.06768


Fermi level: 0.11877

No gap

Forces in eV/Ang:
  0 Cu    0.00801   -0.00088    0.00901
  1 Cu   -0.00075    0.00247    0.01151
  2 Cu   -0.00513   -0.01421    0.00693
  3 Cu    0.01207    0.01477    0.00690
  4 Cu   -0.00511    0.00002    0.00051
  5 Cu   -0.00459    0.00459    0.00764
  6 Cu    0.00320   -0.00049    0.00228
  7 Cu   -0.00339   -0.00265    0.00255
  8 Cu   -0.00355   -0.00086   -0.01810
  9 Cu   -0.00129    0.00326   -0.01779
 10 Cu    0.00533   -0.00057    0.01022
 11 Cu    0.00546   -0.00354   -0.00709
 12 Cu    0.00375   -0.00267    0.02340
 13 Cu    0.00049   -0.00451    0.01757
 14 Cu   -0.00162    0.00005    0.00630
 15 Cu   -0.00123   -0.00029    0.00579
 16 Cu   -0.00965    0.00517    0.00373
 17 Cu   -0.00054   -0.00107   -0.01100
 18 Cu   -0.00369    0.00045   -0.00267
 19 Cu   -0.00148   -0.00612   -0.00194
 20 Cu    0.00126   -0.00190   -0.01228
 21 Cu    0.00082   -0.00295   -0.01154
 22 Cu   -0.00652    0.01199   -0.00901
 23 Cu    0.01175   -0.00850   -0.01410
 24 Cu    0.00031    0.00412    0.01358
 25 Cu    0.00692   -0.00125    0.01081
 26 Cu   -0.00172    0.00609    0.00049
 27 Cu    0.00124    0.00566    0.00215
 28 Cu   -0.00426    0.00168   -0.02337
 29 Cu    0.00272   -0.00549    0.01026
 30 Cu    0.00313    0.00003    0.01811
 31 Cu    0.00421   -0.00337   -0.01127
 32 Cu   -0.01044    0.00332    0.00375
 33 Cu    0.00346    0.00241   -0.00279
 34 Cu   -0.00715    0.00187   -0.00862
 35 Cu   -0.01455   -0.00329   -0.00927
 36 Cu    0.01528    0.00407    0.00890
 37 Cu   -0.01075    0.00897    0.01536
 38 Cu    0.01030   -0.00588   -0.00373
 39 Cu    0.01061   -0.00386   -0.00354
 40 Cu   -0.00495    0.00237    0.01105
 41 Cu    0.00066   -0.00057   -0.00603
 42 Cu   -0.00354    0.00418   -0.01032
 43 Cu   -0.00613    0.00246    0.00745
 44 Cu    0.00502   -0.00065   -0.00132
 45 Cu    0.00189   -0.00598   -0.00096
 46 Cu   -0.00663    0.00224   -0.01109
 47 Cu   -0.01048   -0.01365   -0.00648
 48 Cu    0.00741   -0.01183    0.00890
 49 Cu    0.00057    0.00079    0.01066
 50 Cu    0.00123   -0.00113   -0.00627
 51 Cu   -0.00606   -0.00050   -0.01070
 52 Cu    0.00455   -0.00410   -0.00819
 53 Cu    0.00568    0.01354   -0.00617
 54 Cl   -0.01551    0.00475   -0.00853
 55 Cl    0.01136    0.00147    0.00775
 56 Cl    0.00579   -0.00544   -0.00445
 57 Cl   -0.00531    0.00587    0.00445

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.244    42.244   0.5% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    188.299   188.299   2.2% ||
Hamiltonian:                               109.427     0.205   0.0% |
 Atomic:                                     1.635     0.312   0.0% |
  XC Correction:                             1.322     1.322   0.0% |
 Calculate atomic Hamiltonians:             15.607    15.607   0.2% |
 Communicate:                                2.780     2.780   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                89.133    11.322   0.1% |
  VdW-DF integral:                          77.812     2.330   0.0% |
   Convolution:                              3.634     3.634   0.0% |
   FFT:                                      1.802     1.802   0.0% |
   gather:                                  39.736    39.736   0.5% |
   hmm1:                                     1.009     1.009   0.0% |
   hmm2:                                     2.588     2.588   0.0% |
   iFFT:                                     1.799     1.799   0.0% |
   potential:                               19.009     0.246   0.0% |
    collect:                                 2.844     2.844   0.0% |
    p1:                                      8.979     8.979   0.1% |
    p2:                                      3.440     3.440   0.0% |
    sum:                                     3.501     3.501   0.0% |
   splines:                                  5.904     5.904   0.1% |
LCAO initialization:                       176.047     0.537   0.0% |
 LCAO eigensolver:                          10.407     0.002   0.0% |
  Blacs Orbital Layouts:                     0.540     0.001   0.0% |
   General diagonalize:                      0.530     0.530   0.0% |
   Redistribute coefs:                       0.005     0.005   0.0% |
   Send coefs to domains:                    0.003     0.003   0.0% |
  Calculate projections:                     0.009     0.009   0.0% |
  Distribute overlap matrix:                 9.604     0.001   0.0% |
   Scalapack redistribute:                   0.017     0.017   0.0% |
   blocked summation:                        9.586     9.586   0.1% |
  Potential matrix:                          0.113     0.113   0.0% |
  SparseAtomicCorrection:                    0.021     0.021   0.0% |
  Sum over cells:                            0.118     0.118   0.0% |
 LCAO to grid:                             163.011   163.011   1.9% ||
 Set positions (LCAO WFS):                   2.092     0.025   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.013     0.013   0.0% |
  ST tci:                                    0.427     0.427   0.0% |
  Scalapack redistribute:                    0.030     0.030   0.0% |
  blocked summation:                         1.441     1.441   0.0% |
  mktci:                                     0.153     0.153   0.0% |
PWDescriptor:                                0.848     0.848   0.0% |
Redistribute:                                0.526     0.526   0.0% |
SCF-cycle:                                8089.709   315.255   3.6% ||
 Davidson:                                5790.964  1370.534  15.8% |-----|
  Apply H:                                 642.874   632.415   7.3% |--|
   HMM T:                                   10.459    10.459   0.1% |
  Subspace diag:                          1006.332     0.042   0.0% |
   calc_h_matrix:                          768.425   141.920   1.6% ||
    Apply H:                               626.505   615.779   7.1% |--|
     HMM T:                                 10.726    10.726   0.1% |
   diagonalize:                             32.738    32.738   0.4% |
   rotate_psi:                             205.127   205.127   2.4% ||
  calc. matrices:                         2193.200   920.961  10.6% |---|
   Apply H:                               1272.239  1251.251  14.4% |-----|
    HMM T:                                  20.988    20.988   0.2% |
  diagonalize:                             192.527   192.527   2.2% ||
  rotate_psi:                              385.497   385.497   4.4% |-|
 Density:                                  703.716     0.009   0.0% |
  Atomic density matrices:                   2.166     2.166   0.0% |
  Mix:                                     333.002   333.002   3.8% |-|
  Multipole moments:                         0.205     0.205   0.0% |
  Pseudo density:                          368.334   368.325   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                             1247.571     3.177   0.0% |
  Atomic:                                   31.919    10.857   0.1% |
   XC Correction:                           21.062    21.062   0.2% |
  Calculate atomic Hamiltonians:           259.718   259.718   3.0% ||
  Communicate:                              39.062    39.062   0.5% |
  Poisson:                                   0.937     0.937   0.0% |
  XC 3D grid:                              912.757   133.507   1.5% ||
   VdW-DF integral:                        779.250    33.810   0.4% |
    Convolution:                            53.161    53.161   0.6% |
    FFT:                                    27.573    27.573   0.3% |
    gather:                                274.654   274.654   3.2% ||
    hmm1:                                   16.105    16.105   0.2% |
    hmm2:                                   39.697    39.697   0.5% |
    iFFT:                                   29.000    29.000   0.3% |
    potential:                             305.247     4.194   0.0% |
     collect:                               45.366    45.366   0.5% |
     p1:                                   137.190   137.190   1.6% ||
     p2:                                    59.559    59.559   0.7% |
     sum:                                   58.939    58.939   0.7% |
    splines:                                 0.002     0.002   0.0% |
 Orthonormalize:                            32.203     0.005   0.0% |
  calc_s_matrix:                             4.297     4.297   0.0% |
  inverse-cholesky:                          1.107     1.107   0.0% |
  projections:                              20.349    20.349   0.2% |
  rotate_psi_s:                              6.445     6.445   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      72.744    72.744   0.8% |
-------------------------------------------------------------------
Total:                                              8679.845 100.0%

Memory usage: 1.21 GiB
Date: Mon Oct 17 12:13:58 2022
