
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  1.5.1
 |___|_|             

User:   hao@node065.cluster
Date:   Fri Jun  4 23:24:16 2021
Arch:   x86_64
Pid:    32635
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  40

Input parameters:
  gpts: [ 32  32 144]
  kpts: [3 3 1]
  maxiter: 400
  mixer: {backend: pulay,
          beta: 0.02,
          method: separate,
          nmaxold: 5,
          weight: 100.0}
  occupations: {name: fermi-dirac,
                width: 0.1}
  spinpol: False
  xc: RPBE

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

Initialize ...

Cu-setup:
  name: Copper
  id: 573fbe99048a1be4abd65b9829f98c51
  Z: 29
  valence: 11
  core: 18
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Cu.RPBE.gz
  cutoffs: 1.06(comp), 2.06(filt), 2.43(core), lmax=2
  valence states:
                energy  radius
    4s(1.00)    -4.495   1.164
    4p(0.00)    -0.718   1.164
    3d(10.00)    -4.953   1.058
    *s          22.716   1.164
    *p          26.494   1.164
    *d          22.259   1.058

  Using partial waves for Cu as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

C-setup:
  name: Carbon
  id: 5e1162da8ccece2d28d8b78a977ec463
  Z: 6
  valence: 4
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/C.RPBE.gz
  cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -13.815   0.635
    2p(2.00)    -5.254   0.635
    *s          13.396   0.635
    *p          21.957   0.635
    *d           0.000   0.635

  Using partial waves for C as LCAO basis

Reference energy: -1627016.293425

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 400

Symmetries present (total): 1

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

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
5 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/9
   1:     0.00000000    0.33333333    0.00000000          2/9
   2:     0.33333333   -0.33333333    0.00000000          2/9
   3:     0.33333333    0.00000000    0.00000000          2/9
   4:     0.33333333    0.33333333    0.00000000          2/9

Wave functions: Uniform real-space grid
  Kinetic energy operator: 8*3+1=25 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 32*32*144 grid
  Fine grid: 64*64*288 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.02
  Mixing with 5 old densities
  Damping of long wave oscillations: 100 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 64*64*288 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    8*3+1=25 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 84.73 MiB
  Calculator: 442.64 MiB
    Density: 19.14 MiB
      Arrays: 3.55 MiB
      Localized functions: 14.27 MiB
      Mixer: 1.33 MiB
    Hamiltonian: 3.40 MiB
      Arrays: 2.32 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.08 MiB
    Wavefunctions: 420.10 MiB
      Arrays psit_nG: 337.34 MiB
      Eigensolver: 78.65 MiB
      Projections: 1.70 MiB
      Projectors: 2.41 MiB

Total number of cores used: 8
Domain decomposition: 1 x 1 x 8

Number of atoms: 40
Number of atomic orbitals: 340
Number of bands in calculation: 254
Bands to converge: occupied states only
Number of valence electrons: 416

... initialized

Initializing position-dependent things.

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

                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.826052    3.164495   17.949108    ( 0.0000,  0.0000,  0.0000)
  37 O      2.427317    2.076484   20.059612    ( 0.0000,  0.0000,  0.0000)
  38 C      2.626558    2.615635   19.026827    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118048    0.628784   17.436423    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:26:33  +1.04   +inf  -179.437556    3      1      
iter:   2  23:28:15  -0.32  -1.21  -175.273785    35     1      
iter:   3  23:29:55  -0.84  -1.22  -159.277276    34     1      
iter:   4  23:31:37  -0.65  -1.33  -148.680356    35     1      
iter:   5  23:33:18  -1.67  -1.53  -150.421632    35     1      
iter:   6  23:34:59  -1.31  -1.52  -147.560731    4      1      
iter:   7  23:36:40  -1.20  -1.68  -146.848231    4      1      
iter:   8  23:38:21  -1.66  -1.89  -146.821560    33     1      
iter:   9  23:40:03  -1.83  -1.89  -146.651789    35     1      
iter:  10  23:41:45  -2.49  -2.14  -146.712357    3      1      
iter:  11  23:43:27  -2.15  -2.16  -146.124403    3      1      
iter:  12  23:45:08  -2.38  -2.35  -146.122371    3      1      
iter:  13  23:46:50  -2.54  -2.46  -146.222499    3      1      
iter:  14  23:48:31  -2.74  -2.53  -146.154555    4      1      
iter:  15  23:50:12  -2.96  -2.77  -146.069312    3      1      
iter:  16  23:51:54  -3.75  -2.80  -146.053430    2      1      
iter:  17  23:53:35  -3.92  -2.82  -146.050620    3      1      
iter:  18  23:55:16  -4.34  -2.87  -146.042641    3      1      
iter:  19  23:56:55  -3.27  -2.88  -146.020732    3      1      
iter:  20  23:58:35  -3.72  -2.99  -146.022976    2      1      
iter:  21  00:00:15  -4.40  -3.02  -146.019888    3      1      
iter:  22  00:01:56  -4.19  -3.27  -146.021266    3      1      
iter:  23  00:03:36  -5.19  -3.35  -146.020750    2      1      
iter:  24  00:05:16  -5.06  -3.35  -146.019559    3      1      
iter:  25  00:06:57  -4.88  -3.39  -146.019483    2      1      
iter:  26  00:08:38  -5.35  -3.46  -146.019473    2      1      
iter:  27  00:10:18  -5.24  -3.52  -146.019228    2      1      
iter:  28  00:11:58  -4.88  -3.63  -146.019210    3      1      
iter:  29  00:13:38  -5.54  -3.74  -146.019190    2      1      
iter:  30  00:15:18  -5.93  -3.77  -146.019043    2      1      
iter:  31  00:16:58  -5.47  -3.79  -146.018979    2      1      
iter:  32  00:18:37  -5.81  -3.81  -146.018997    2      1      
iter:  33  00:20:17  -6.06  -3.83  -146.019032    2      1      
iter:  34  00:21:57  -6.04  -3.87  -146.018977    2      1      
iter:  35  00:23:35  -5.79  -3.92  -146.018966    2      1      
iter:  36  00:25:13  -5.98  -4.05  -146.019016    2      1      
iter:  37  00:26:51  -6.78  -4.03  -146.019008    2      1      
iter:  38  00:28:29  -5.07  -4.03  -146.019079    2      1      
iter:  39  00:30:07  -6.34  -4.28  -146.018999    2      1      
iter:  40  00:31:41  -6.83  -4.30  -146.018955    2      1      
iter:  41  00:33:16  -7.76  -4.30  -146.018953    2      1      

Converged after 41 iterations.

Dipole moment: (-0.428431, -4.980762, -0.552767) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.280885
Potential:     +337.126810
External:        +0.000000
XC:             -31.468760
Entropy (-ST):   -0.368428
Local:           +6.788096
--------------------------
Free energy:   -146.203167
Extrapolated:  -146.018953

Fermi level: -5.23805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80718    0.22147
  0   207     -5.67798    0.21953
  0   208     -5.55854    0.21356
  0   209     -5.38099    0.17929

  1   206     -5.56030    0.42741
  1   207     -5.30704    0.29597
  1   208     -5.19893    0.17930
  1   209     -5.03907    0.05346



Forces in eV/Ang:
  0 Cu    0.01351    0.00826    0.07474
  1 Cu   -0.01009   -0.03892   -0.16759
  2 Cu   -0.00198    0.00626    0.01286
  3 Cu   -0.00626   -0.00311   -0.04220
  4 Cu   -0.06359    0.08628   -0.01695
  5 Cu    0.05030   -0.05975   -0.11422
  6 Cu    0.00521   -0.00148    0.00721
  7 Cu   -0.02460   -0.00189    0.01143
  8 Cu    0.05945   -0.09059   -0.00044
  9 Cu   -0.12901    0.09213   -0.07981
 10 Cu    0.00104    0.00207   -0.00515
 11 Cu    0.01630   -0.02033   -0.00179
 12 Cu    0.07893   -0.00424    0.01834
 13 Cu   -0.00150    0.11480    0.02448
 14 Cu   -0.00549    0.00098    0.01177
 15 Cu    0.02097    0.01109   -0.02050
 16 Cu    0.03901    0.05355    0.03901
 17 Cu    0.03853   -0.01770    0.05731
 18 Cu   -0.00463    0.00840   -0.01081
 19 Cu   -0.00734    0.01762   -0.06236
 20 Cu    0.00725    0.01608    0.04952
 21 Cu    0.09845    0.06283   -0.09445
 22 Cu    0.00791   -0.01348    0.01069
 23 Cu   -0.03172    0.01242   -0.01440
 24 Cu   -0.09033   -0.01246    0.00658
 25 Cu    0.02033   -0.03745   -0.03088
 26 Cu    0.01393   -0.00947   -0.01457
 27 Cu   -0.02929    0.03999    0.00354
 28 Cu    0.02749   -0.00078    0.06426
 29 Cu   -0.04815   -0.00216   -0.00836
 30 Cu   -0.00373    0.00278    0.00451
 31 Cu   -0.16453    0.14528    0.08360
 32 Cu   -0.06072   -0.05885    0.05561
 33 Cu    0.00265    0.08229   -0.12533
 34 Cu   -0.01130   -0.02214    0.00980
 35 Cu   -0.05350    0.21631   -0.11453
 36 N    -0.02312   -0.01680    0.02799
 37 O     0.11850    0.18879    0.08837
 38 C     0.02066    0.09763    0.03357
 39 N     0.00996   -0.00019    0.00990

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.825701    3.163895   17.949785    ( 0.0000,  0.0000,  0.0000)
  37 O      2.427529    2.076628   20.059578    ( 0.0000,  0.0000,  0.0000)
  38 C      2.626074    2.615471   19.026751    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118176    0.628748   17.436524    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:09:28  -4.21   +inf  -146.022739    3      1      
iter:   2  01:11:08  -5.49  -3.66  -146.021100    2      1      
iter:   3  01:12:48  -5.18  -3.85  -146.019309    3      1      
iter:   4  01:14:28  -5.34  -4.09  -146.019056    2      1      
iter:   5  01:16:08  -5.49  -4.14  -146.018983    2      1      
iter:   6  01:17:48  -5.87  -4.24  -146.018944    2      1      
iter:   7  01:19:28  -6.11  -4.52  -146.018946    2      1      
iter:   8  01:21:08  -6.72  -4.86  -146.018930    2      1      
iter:   9  01:22:48  -7.54  -4.91  -146.018924    2      1      

Converged after 9 iterations.

Dipole moment: (-0.428695, -4.980570, -0.554455) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.820268
Potential:     +336.728151
External:        +0.000000
XC:             -31.489604
Entropy (-ST):   -0.368437
Local:           +6.747016
--------------------------
Free energy:   -146.203143
Extrapolated:  -146.018924

Fermi level: -5.23857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80750    0.22147
  0   207     -5.67862    0.21953
  0   208     -5.55943    0.21359
  0   209     -5.38203    0.17947

  1   206     -5.56091    0.42742
  1   207     -5.30754    0.29596
  1   208     -5.19938    0.17923
  1   209     -5.03957    0.05345



Forces in eV/Ang:
  0 Cu    0.01325    0.00830    0.07718
  1 Cu   -0.00993   -0.03860   -0.16655
  2 Cu   -0.00102    0.00645    0.01131
  3 Cu   -0.00222   -0.00225   -0.03941
  4 Cu   -0.06334    0.08580   -0.01436
  5 Cu    0.05061   -0.05960   -0.11343
  6 Cu    0.00530   -0.00123    0.00452
  7 Cu   -0.02383   -0.00101    0.01208
  8 Cu    0.05903   -0.09040    0.00227
  9 Cu   -0.12862    0.09218   -0.07872
 10 Cu    0.00070    0.00233   -0.00665
 11 Cu    0.01478   -0.02007   -0.00065
 12 Cu    0.07885   -0.00388    0.02109
 13 Cu   -0.00119    0.11495    0.02528
 14 Cu   -0.00605    0.00223    0.01109
 15 Cu    0.01826    0.01129   -0.02127
 16 Cu    0.03921    0.05359    0.04169
 17 Cu    0.03868   -0.01753    0.05792
 18 Cu   -0.00376    0.00679   -0.01141
 19 Cu   -0.00647    0.01618   -0.06251
 20 Cu    0.00764    0.01605    0.05225
 21 Cu    0.09871    0.06277   -0.09309
 22 Cu    0.00705   -0.01326    0.00749
 23 Cu   -0.03165    0.01102   -0.01394
 24 Cu   -0.08997   -0.01256    0.00921
 25 Cu    0.01985   -0.03755   -0.02938
 26 Cu    0.01357   -0.00921   -0.01636
 27 Cu   -0.02873    0.03956    0.00385
 28 Cu    0.02706   -0.00078    0.06713
 29 Cu   -0.04851   -0.00254   -0.00764
 30 Cu   -0.00468    0.00275    0.00477
 31 Cu   -0.16736    0.14801    0.08430
 32 Cu   -0.06076   -0.05885    0.05818
 33 Cu    0.00206    0.08190   -0.12492
 34 Cu   -0.01013   -0.02255    0.00810
 35 Cu   -0.05174    0.21151   -0.11143
 36 N    -0.01997    0.01794   -0.03240
 37 O     0.11374    0.17794    0.10748
 38 C     0.00962    0.07790    0.06484
 39 N     0.00515   -0.00364    0.00257

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.825300    3.163488   17.950045    ( 0.0000,  0.0000,  0.0000)
  37 O      2.427749    2.076710   20.059713    ( 0.0000,  0.0000,  0.0000)
  38 C      2.625377    2.615083   19.026959    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118289    0.628668   17.436582    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:36:43  -5.26   +inf  -146.019057    2      1      
iter:   2  01:38:23  -6.26  -4.19  -146.019037    2      1      
iter:   3  01:40:03  -6.86  -4.45  -146.019021    2      1      
iter:   4  01:41:42  -6.35  -4.50  -146.018923    2      1      
iter:   5  01:43:22  -6.71  -4.64  -146.018924    2      1      
iter:   6  01:45:02  -6.64  -4.77  -146.018919    2      1      
iter:   7  01:46:42  -7.25  -5.12  -146.018916    2      1      
iter:   8  01:48:21  -7.22  -5.02  -146.018930    2      1      
iter:   9  01:50:00  -7.90  -5.15  -146.018931    2      1      

Converged after 9 iterations.

Dipole moment: (-0.428244, -4.981202, -0.553779) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.849986
Potential:     +336.767479
External:        +0.000000
XC:             -31.493738
Entropy (-ST):   -0.368413
Local:           +6.741520
--------------------------
Free energy:   -146.203138
Extrapolated:  -146.018931

Fermi level: -5.23727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80602    0.22147
  0   207     -5.67728    0.21953
  0   208     -5.55816    0.21359
  0   209     -5.38095    0.17955

  1   206     -5.55958    0.42742
  1   207     -5.30629    0.29601
  1   208     -5.19799    0.17914
  1   209     -5.03825    0.05344



Forces in eV/Ang:
  0 Cu    0.01327    0.00833    0.07927
  1 Cu   -0.00989   -0.03862   -0.16657
  2 Cu   -0.00048    0.00592    0.01079
  3 Cu    0.00117   -0.00022   -0.03828
  4 Cu   -0.06339    0.08593   -0.01225
  5 Cu    0.05063   -0.05977   -0.11370
  6 Cu    0.00543   -0.00107    0.00382
  7 Cu   -0.02339   -0.00153    0.01128
  8 Cu    0.05912   -0.09052    0.00423
  9 Cu   -0.12878    0.09234   -0.07893
 10 Cu    0.00080    0.00300   -0.00711
 11 Cu    0.01455   -0.01948   -0.00100
 12 Cu    0.07886   -0.00394    0.02324
 13 Cu   -0.00143    0.11498    0.02511
 14 Cu   -0.00664    0.00142    0.01024
 15 Cu    0.01693    0.01201   -0.02142
 16 Cu    0.03916    0.05359    0.04377
 17 Cu    0.03865   -0.01776    0.05778
 18 Cu   -0.00402    0.00648   -0.01277
 19 Cu   -0.00627    0.01387   -0.06190
 20 Cu    0.00750    0.01602    0.05425
 21 Cu    0.09869    0.06284   -0.09340
 22 Cu    0.00637   -0.01293    0.00679
 23 Cu   -0.03208    0.01126   -0.01478
 24 Cu   -0.09002   -0.01252    0.01128
 25 Cu    0.02002   -0.03757   -0.02954
 26 Cu    0.01370   -0.00943   -0.01713
 27 Cu   -0.02897    0.03993    0.00314
 28 Cu    0.02716   -0.00071    0.06917
 29 Cu   -0.04852   -0.00249   -0.00797
 30 Cu   -0.00449    0.00306    0.00333
 31 Cu   -0.16819    0.14805    0.08388
 32 Cu   -0.06071   -0.05889    0.06017
 33 Cu    0.00222    0.08206   -0.12512
 34 Cu   -0.00960   -0.02214    0.00745
 35 Cu   -0.05086    0.20848   -0.10901
 36 N    -0.01232    0.03351   -0.05556
 37 O     0.10556    0.16105    0.13780
 38 C     0.02109    0.09117    0.04394
 39 N     0.00018   -0.00211    0.00151

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.825000    3.163468   17.949667    ( 0.0000,  0.0000,  0.0000)
  37 O      2.427832    2.076494   20.060309    ( 0.0000,  0.0000,  0.0000)
  38 C      2.624731    2.614707   19.027110    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118320    0.628575   17.436587    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:01:17  -5.23   +inf  -146.018891    2      1      
iter:   2  02:02:51  -6.12  -4.05  -146.018934    2      1      
iter:   3  02:04:28  -6.61  -4.39  -146.018990    2      1      
iter:   4  02:06:09  -5.81  -4.61  -146.018968    2      1      
iter:   5  02:07:48  -6.48  -4.69  -146.018975    2      1      
iter:   6  02:09:28  -6.95  -4.72  -146.018941    2      1      
iter:   7  02:11:09  -7.27  -4.91  -146.018930    2      1      
iter:   8  02:12:49  -7.37  -4.93  -146.018929    2      1      
iter:   9  02:14:29  -7.75  -5.11  -146.018929    2      1      

Converged after 9 iterations.

Dipole moment: (-0.427750, -4.982524, -0.553028) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.984811
Potential:     +336.888924
External:        +0.000000
XC:             -31.468940
Entropy (-ST):   -0.368438
Local:           +6.730118
--------------------------
Free energy:   -146.203148
Extrapolated:  -146.018929

Fermi level: -5.23651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80496    0.22147
  0   207     -5.67660    0.21953
  0   208     -5.55741    0.21359
  0   209     -5.38001    0.17948

  1   206     -5.55880    0.42742
  1   207     -5.30558    0.29605
  1   208     -5.19724    0.17914
  1   209     -5.03743    0.05341



Forces in eV/Ang:
  0 Cu    0.01332    0.00828    0.07893
  1 Cu   -0.00994   -0.03862   -0.16630
  2 Cu   -0.00095    0.00599    0.01071
  3 Cu   -0.00087   -0.00106   -0.03684
  4 Cu   -0.06347    0.08596   -0.01262
  5 Cu    0.05069   -0.05973   -0.11360
  6 Cu    0.00557   -0.00117    0.00407
  7 Cu   -0.02428   -0.00125    0.01513
  8 Cu    0.05902   -0.09055    0.00378
  9 Cu   -0.12875    0.09230   -0.07894
 10 Cu    0.00071    0.00284   -0.00699
 11 Cu    0.01372   -0.02055    0.00227
 12 Cu    0.07885   -0.00386    0.02282
 13 Cu   -0.00138    0.11493    0.02525
 14 Cu   -0.00641    0.00181    0.01071
 15 Cu    0.01982    0.01211   -0.01900
 16 Cu    0.03917    0.05359    0.04340
 17 Cu    0.03863   -0.01765    0.05798
 18 Cu   -0.00394    0.00651   -0.01252
 19 Cu   -0.00595    0.01571   -0.05934
 20 Cu    0.00768    0.01604    0.05381
 21 Cu    0.09871    0.06280   -0.09317
 22 Cu    0.00672   -0.01309    0.00727
 23 Cu   -0.03066    0.01050   -0.01062
 24 Cu   -0.09008   -0.01260    0.01081
 25 Cu    0.02001   -0.03762   -0.02973
 26 Cu    0.01402   -0.00966   -0.01747
 27 Cu   -0.02910    0.04005    0.00711
 28 Cu    0.02725   -0.00074    0.06870
 29 Cu   -0.04857   -0.00245   -0.00759
 30 Cu   -0.00470    0.00306    0.00395
 31 Cu   -0.16733    0.14711    0.08529
 32 Cu   -0.06080   -0.05882    0.05984
 33 Cu    0.00216    0.08201   -0.12484
 34 Cu   -0.00975   -0.02200    0.00720
 35 Cu   -0.05165    0.21003   -0.10898
 36 N    -0.02308    0.00712   -0.01787
 37 O     0.10312    0.16523    0.13080
 38 C     0.03052    0.11221    0.00804
 39 N    -0.00127    0.00087    0.00378

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823915    3.162831   17.949418    ( 0.0000,  0.0000,  0.0000)
  37 O      2.428011    2.075955   20.061891    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623112    2.614120   19.026711    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118377    0.628370   17.436653    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:20:15  -4.51   +inf  -146.019489    3      1      
iter:   2  02:21:55  -5.39  -3.66  -146.019229    2      1      
iter:   3  02:23:34  -5.89  -3.96  -146.019233    2      1      
iter:   4  02:25:14  -5.42  -4.12  -146.018826    3      1      
iter:   5  02:26:55  -6.03  -4.34  -146.018831    2      1      
iter:   6  02:28:35  -6.42  -4.37  -146.018865    2      1      
iter:   7  02:30:14  -6.51  -4.60  -146.018844    2      1      
iter:   8  02:31:54  -6.55  -4.66  -146.018866    2      1      
iter:   9  02:33:33  -7.03  -4.84  -146.018867    2      1      
iter:  10  02:35:10  -6.89  -4.84  -146.018823    2      1      
iter:  11  02:36:47  -7.30  -4.97  -146.018820    2      1      
iter:  12  02:38:24  -7.39  -4.97  -146.018833    2      1      
iter:  13  02:39:59  -7.69  -5.29  -146.018832    2      1      

Converged after 13 iterations.

Dipole moment: (-0.427482, -4.983524, -0.556093) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.175481
Potential:     +337.040147
External:        +0.000000
XC:             -31.433818
Entropy (-ST):   -0.368413
Local:           +6.734527
--------------------------
Free energy:   -146.203038
Extrapolated:  -146.018832

Fermi level: -5.23998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80810    0.22147
  0   207     -5.68011    0.21953
  0   208     -5.56082    0.21359
  0   209     -5.38363    0.17954

  1   206     -5.56230    0.42742
  1   207     -5.30907    0.29607
  1   208     -5.20070    0.17912
  1   209     -5.04079    0.05336



Forces in eV/Ang:
  0 Cu    0.01329    0.00827    0.07904
  1 Cu   -0.01002   -0.03856   -0.16653
  2 Cu   -0.00117    0.00638    0.01139
  3 Cu   -0.00071   -0.00090   -0.03795
  4 Cu   -0.06342    0.08594   -0.01245
  5 Cu    0.05062   -0.05974   -0.11364
  6 Cu    0.00560   -0.00122    0.00451
  7 Cu   -0.02397   -0.00125    0.01230
  8 Cu    0.05902   -0.09051    0.00406
  9 Cu   -0.12867    0.09224   -0.07893
 10 Cu    0.00094    0.00252   -0.00696
 11 Cu    0.01367   -0.02054    0.00048
 12 Cu    0.07884   -0.00383    0.02298
 13 Cu   -0.00128    0.11493    0.02520
 14 Cu   -0.00610    0.00171    0.01058
 15 Cu    0.01991    0.01115   -0.02145
 16 Cu    0.03920    0.05360    0.04350
 17 Cu    0.03870   -0.01757    0.05791
 18 Cu   -0.00430    0.00684   -0.01235
 19 Cu   -0.00747    0.01391   -0.06172
 20 Cu    0.00763    0.01599    0.05412
 21 Cu    0.09872    0.06284   -0.09317
 22 Cu    0.00701   -0.01323    0.00781
 23 Cu   -0.03155    0.01116   -0.01409
 24 Cu   -0.09004   -0.01254    0.01114
 25 Cu    0.01998   -0.03759   -0.02964
 26 Cu    0.01402   -0.00959   -0.01704
 27 Cu   -0.02904    0.03979    0.00400
 28 Cu    0.02715   -0.00076    0.06901
 29 Cu   -0.04858   -0.00248   -0.00764
 30 Cu   -0.00444    0.00280    0.00407
 31 Cu   -0.16707    0.14787    0.08342
 32 Cu   -0.06075   -0.05885    0.06013
 33 Cu    0.00205    0.08194   -0.12489
 34 Cu   -0.01021   -0.02194    0.00752
 35 Cu   -0.05083    0.21029   -0.11071
 36 N     0.00394    0.01744   -0.00375
 37 O     0.11783    0.22913    0.00859
 38 C     0.03262    0.06408    0.13233
 39 N    -0.00400    0.00557    0.00174

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823799    3.162712   17.949454    ( 0.0000,  0.0000,  0.0000)
  37 O      2.428142    2.076245   20.061399    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622658    2.613572   19.027516    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118351    0.628344   17.436653    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:44:10  -5.00   +inf  -146.019406    3      1      
iter:   2  02:45:49  -5.99  -3.97  -146.019154    2      1      
iter:   3  02:47:30  -6.16  -4.08  -146.018923    2      1      
iter:   4  02:49:10  -5.67  -4.27  -146.018866    3      1      
iter:   5  02:50:50  -6.07  -4.29  -146.018832    2      1      
iter:   6  02:52:29  -6.69  -4.41  -146.018826    2      1      
iter:   7  02:53:59  -6.45  -4.67  -146.018843    2      1      
iter:   8  02:55:35  -6.87  -4.91  -146.018839    2      1      
iter:   9  02:57:12  -6.97  -4.96  -146.018814    2      1      
iter:  10  02:58:48  -7.16  -5.08  -146.018798    2      1      
iter:  11  03:00:25  -7.62  -5.11  -146.018795    1      1      

Converged after 11 iterations.

Dipole moment: (-0.427201, -4.985069, -0.551854) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.089023
Potential:     +336.963916
External:        +0.000000
XC:             -31.451096
Entropy (-ST):   -0.368471
Local:           +6.741644
--------------------------
Free energy:   -146.203031
Extrapolated:  -146.018795

Fermi level: -5.23566

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80333    0.22146
  0   207     -5.67584    0.21953
  0   208     -5.55662    0.21360
  0   209     -5.37904    0.17944

  1   206     -5.55792    0.42741
  1   207     -5.30477    0.29610
  1   208     -5.19632    0.17907
  1   209     -5.03647    0.05336



Forces in eV/Ang:
  0 Cu    0.01329    0.00827    0.07740
  1 Cu   -0.01009   -0.03856   -0.16782
  2 Cu   -0.00116    0.00642    0.01148
  3 Cu   -0.00167   -0.00147   -0.03572
  4 Cu   -0.06335    0.08590   -0.01414
  5 Cu    0.05060   -0.05979   -0.11505
  6 Cu    0.00534   -0.00135    0.00450
  7 Cu   -0.02485   -0.00096    0.01561
  8 Cu    0.05902   -0.09044    0.00241
  9 Cu   -0.12873    0.09222   -0.08027
 10 Cu    0.00061    0.00230   -0.00697
 11 Cu    0.01410   -0.02091    0.00323
 12 Cu    0.07881   -0.00383    0.02130
 13 Cu   -0.00125    0.11500    0.02373
 14 Cu   -0.00592    0.00207    0.01065
 15 Cu    0.02084    0.01046   -0.01944
 16 Cu    0.03920    0.05361    0.04187
 17 Cu    0.03874   -0.01753    0.05665
 18 Cu   -0.00391    0.00663   -0.01226
 19 Cu   -0.00655    0.01524   -0.05758
 20 Cu    0.00766    0.01599    0.05244
 21 Cu    0.09880    0.06280   -0.09456
 22 Cu    0.00696   -0.01311    0.00771
 23 Cu   -0.03189    0.01108   -0.01042
 24 Cu   -0.09000   -0.01259    0.00948
 25 Cu    0.02003   -0.03755   -0.03092
 26 Cu    0.01387   -0.00932   -0.01667
 27 Cu   -0.02903    0.04032    0.00757
 28 Cu    0.02710   -0.00078    0.06737
 29 Cu   -0.04858   -0.00245   -0.00900
 30 Cu   -0.00450    0.00281    0.00472
 31 Cu   -0.16698    0.14708    0.08798
 32 Cu   -0.06079   -0.05882    0.05854
 33 Cu    0.00205    0.08190   -0.12619
 34 Cu   -0.00986   -0.02216    0.00772
 35 Cu   -0.05172    0.21146   -0.10724
 36 N    -0.01046   -0.01454    0.05694
 37 O     0.09269    0.16161    0.13339
 38 C     0.06287    0.15005   -0.04403
 39 N    -0.00347    0.00498    0.00583

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824067    3.162507   17.950376    ( 0.0000,  0.0000,  0.0000)
  37 O      2.427990    2.076342   20.061012    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623101    2.613875   19.027260    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118255    0.628409   17.436655    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:04:48  -5.01   +inf  -146.019747    2      1      
iter:   2  03:06:28  -5.93  -3.83  -146.019091    2      1      
iter:   3  03:08:08  -6.37  -4.18  -146.018890    2      1      
iter:   4  03:09:48  -5.52  -4.43  -146.018826    2      1      
iter:   5  03:11:28  -6.26  -4.71  -146.018814    2      1      
iter:   6  03:13:08  -6.99  -4.75  -146.018812    2      1      
iter:   7  03:14:48  -6.69  -4.84  -146.018834    2      1      
iter:   8  03:16:27  -6.97  -4.86  -146.018834    2      1      
iter:   9  03:18:07  -6.97  -5.01  -146.018835    2      1      
iter:  10  03:19:43  -8.18  -5.06  -146.018832    2      1      

Converged after 10 iterations.

Dipole moment: (-0.427351, -4.984072, -0.553794) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.979538
Potential:     +336.876817
External:        +0.000000
XC:             -31.474755
Entropy (-ST):   -0.368424
Local:           +6.742855
--------------------------
Free energy:   -146.203044
Extrapolated:  -146.018832

Fermi level: -5.23787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80590    0.22147
  0   207     -5.67787    0.21953
  0   208     -5.55882    0.21360
  0   209     -5.38164    0.17958

  1   206     -5.56020    0.42742
  1   207     -5.30692    0.29604
  1   208     -5.19852    0.17906
  1   209     -5.03878    0.05341



Forces in eV/Ang:
  0 Cu    0.01325    0.00831    0.07760
  1 Cu   -0.00979   -0.03861   -0.16720
  2 Cu   -0.00005    0.00623    0.01174
  3 Cu   -0.00051   -0.00086   -0.03766
  4 Cu   -0.06342    0.08590   -0.01409
  5 Cu    0.05072   -0.05977   -0.11437
  6 Cu    0.00594   -0.00085    0.00461
  7 Cu   -0.02332   -0.00116    0.01322
  8 Cu    0.05914   -0.09049    0.00250
  9 Cu   -0.12867    0.09248   -0.07964
 10 Cu    0.00111    0.00326   -0.00663
 11 Cu    0.01459   -0.01987    0.00051
 12 Cu    0.07890   -0.00392    0.02155
 13 Cu   -0.00150    0.11490    0.02437
 14 Cu   -0.00672    0.00158    0.01153
 15 Cu    0.01831    0.01145   -0.02033
 16 Cu    0.03919    0.05358    0.04214
 17 Cu    0.03861   -0.01779    0.05721
 18 Cu   -0.00391    0.00633   -0.01141
 19 Cu   -0.00567    0.01426   -0.05905
 20 Cu    0.00749    0.01606    0.05260
 21 Cu    0.09863    0.06285   -0.09412
 22 Cu    0.00650   -0.01297    0.00790
 23 Cu   -0.03141    0.01134   -0.01242
 24 Cu   -0.09007   -0.01247    0.00951
 25 Cu    0.02001   -0.03757   -0.03015
 26 Cu    0.01339   -0.00972   -0.01603
 27 Cu   -0.02950    0.03927    0.00533
 28 Cu    0.02716   -0.00079    0.06744
 29 Cu   -0.04854   -0.00253   -0.00882
 30 Cu   -0.00512    0.00279    0.00484
 31 Cu   -0.16974    0.14804    0.08562
 32 Cu   -0.06070   -0.05888    0.05851
 33 Cu    0.00218    0.08206   -0.12579
 34 Cu   -0.00996   -0.02224    0.00814
 35 Cu   -0.05146    0.20605   -0.10577
 36 N     0.00227    0.03627   -0.03616
 37 O     0.09226    0.16022    0.13370
 38 C     0.04624    0.10940    0.03536
 39 N     0.00056    0.00519    0.00110

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824080    3.162604   17.950230    ( 0.0000,  0.0000,  0.0000)
  37 O      2.427865    2.076165   20.061287    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622969    2.613758   19.027377    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118244    0.628424   17.436634    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:23:54  -5.51   +inf  -146.018787    3      1      
iter:   2  03:25:35  -6.65  -4.16  -146.018822    2      1      
iter:   3  03:27:15  -6.74  -4.29  -146.018855    2      1      
iter:   4  03:28:55  -6.45  -4.51  -146.018823    2      1      
iter:   5  03:30:34  -6.51  -4.81  -146.018825    2      1      
iter:   6  03:32:14  -6.83  -4.98  -146.018817    2      1      
iter:   7  03:33:54  -7.60  -5.18  -146.018810    2      1      

Converged after 7 iterations.

Dipole moment: (-0.427399, -4.983892, -0.553563) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.036398
Potential:     +336.932394
External:        +0.000000
XC:             -31.462904
Entropy (-ST):   -0.368439
Local:           +6.732318
--------------------------
Free energy:   -146.203029
Extrapolated:  -146.018810

Fermi level: -5.23745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80547    0.22147
  0   207     -5.67751    0.21953
  0   208     -5.55835    0.21359
  0   209     -5.38113    0.17955

  1   206     -5.55975    0.42742
  1   207     -5.30652    0.29606
  1   208     -5.19812    0.17908
  1   209     -5.03834    0.05340



Forces in eV/Ang:
  0 Cu    0.01330    0.00829    0.07792
  1 Cu   -0.00988   -0.03861   -0.16680
  2 Cu   -0.00062    0.00607    0.01114
  3 Cu   -0.00126   -0.00127   -0.03709
  4 Cu   -0.06348    0.08594   -0.01368
  5 Cu    0.05069   -0.05974   -0.11409
  6 Cu    0.00583   -0.00098    0.00425
  7 Cu   -0.02401   -0.00123    0.01512
  8 Cu    0.05905   -0.09054    0.00276
  9 Cu   -0.12872    0.09235   -0.07941
 10 Cu    0.00091    0.00302   -0.00688
 11 Cu    0.01373   -0.02045    0.00233
 12 Cu    0.07885   -0.00388    0.02186
 13 Cu   -0.00142    0.11493    0.02471
 14 Cu   -0.00655    0.00163    0.01102
 15 Cu    0.01929    0.01219   -0.01887
 16 Cu    0.03915    0.05356    0.04244
 17 Cu    0.03867   -0.01770    0.05753
 18 Cu   -0.00401    0.00646   -0.01228
 19 Cu   -0.00595    0.01464   -0.05848
 20 Cu    0.00760    0.01605    0.05285
 21 Cu    0.09867    0.06283   -0.09364
 22 Cu    0.00658   -0.01304    0.00759
 23 Cu   -0.03085    0.01082   -0.01080
 24 Cu   -0.09008   -0.01254    0.00982
 25 Cu    0.01999   -0.03761   -0.03009
 26 Cu    0.01389   -0.00981   -0.01716
 27 Cu   -0.02939    0.03980    0.00712
 28 Cu    0.02727   -0.00076    0.06771
 29 Cu   -0.04859   -0.00248   -0.00820
 30 Cu   -0.00486    0.00302    0.00421
 31 Cu   -0.16851    0.14733    0.08608
 32 Cu   -0.06074   -0.05881    0.05887
 33 Cu    0.00216    0.08199   -0.12534
 34 Cu   -0.00983   -0.02199    0.00753
 35 Cu   -0.05114    0.20664   -0.10541
 36 N    -0.00651    0.02502   -0.02928
 37 O     0.09315    0.16692    0.12356
 38 C     0.04516    0.11396    0.02493
 39 N     0.00075    0.00559    0.00395

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823556    3.162477   17.949768    ( 0.0000,  0.0000,  0.0000)
  37 O      2.427585    2.075537   20.062560    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621951    2.613281   19.027379    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118270    0.628400   17.436649    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:18  -4.73   +inf  -146.019229    3      1      
iter:   2  03:44:58  -5.66  -3.68  -146.019017    2      1      
iter:   3  03:46:37  -6.05  -3.95  -146.019017    2      1      
iter:   4  03:48:18  -5.58  -4.10  -146.018719    3      1      
iter:   5  03:49:58  -5.93  -4.30  -146.018676    2      1      
iter:   6  03:51:37  -6.53  -4.34  -146.018656    2      1      
iter:   7  03:53:17  -6.49  -4.67  -146.018676    2      1      
iter:   8  03:54:51  -6.89  -4.93  -146.018686    1      1      
iter:   9  03:56:29  -7.38  -4.89  -146.018670    2      1      
iter:  10  03:58:09  -7.03  -5.00  -146.018646    2      1      
iter:  11  03:59:46  -7.69  -5.10  -146.018644    2      1      

Converged after 11 iterations.

Dipole moment: (-0.427529, -4.983868, -0.554428) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.122001
Potential:     +336.991090
External:        +0.000000
XC:             -31.433011
Entropy (-ST):   -0.368464
Local:           +6.729510
--------------------------
Free energy:   -146.202876
Extrapolated:  -146.018644

Fermi level: -5.23863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80633    0.22146
  0   207     -5.67876    0.21953
  0   208     -5.55958    0.21360
  0   209     -5.38226    0.17953

  1   206     -5.56092    0.42742
  1   207     -5.30770    0.29606
  1   208     -5.19932    0.17910
  1   209     -5.03945    0.05337



Forces in eV/Ang:
  0 Cu    0.01330    0.00828    0.07726
  1 Cu   -0.00982   -0.03859   -0.16727
  2 Cu   -0.00093    0.00668    0.01171
  3 Cu   -0.00098   -0.00149   -0.03759
  4 Cu   -0.06348    0.08589   -0.01416
  5 Cu    0.05059   -0.05959   -0.11451
  6 Cu    0.00593   -0.00107    0.00487
  7 Cu   -0.02444   -0.00090    0.01367
  8 Cu    0.05905   -0.09048    0.00225
  9 Cu   -0.12851    0.09227   -0.07985
 10 Cu    0.00143    0.00268   -0.00640
 11 Cu    0.01315   -0.02086    0.00190
 12 Cu    0.07891   -0.00384    0.02135
 13 Cu   -0.00126    0.11485    0.02431
 14 Cu   -0.00607    0.00184    0.01153
 15 Cu    0.01912    0.01258   -0.01924
 16 Cu    0.03920    0.05354    0.04186
 17 Cu    0.03875   -0.01764    0.05706
 18 Cu   -0.00434    0.00656   -0.01175
 19 Cu   -0.00525    0.01460   -0.05840
 20 Cu    0.00763    0.01609    0.05246
 21 Cu    0.09853    0.06292   -0.09392
 22 Cu    0.00677   -0.01323    0.00825
 23 Cu   -0.03093    0.01081   -0.01250
 24 Cu   -0.09013   -0.01253    0.00940
 25 Cu    0.01978   -0.03759   -0.03068
 26 Cu    0.01389   -0.00972   -0.01695
 27 Cu   -0.02978    0.03982    0.00549
 28 Cu    0.02723   -0.00087    0.06725
 29 Cu   -0.04858   -0.00253   -0.00854
 30 Cu   -0.00471    0.00259    0.00509
 31 Cu   -0.16892    0.14750    0.08655
 32 Cu   -0.06079   -0.05878    0.05843
 33 Cu    0.00207    0.08188   -0.12587
 34 Cu   -0.01049   -0.02199    0.00786
 35 Cu   -0.05122    0.20814   -0.10776
 36 N    -0.00953   -0.00370    0.02944
 37 O     0.10520    0.21468    0.03832
 38 C     0.04832    0.10397    0.05936
 39 N     0.00025    0.00468    0.00287

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823673    3.162393   17.950152    ( 0.0000,  0.0000,  0.0000)
  37 O      2.427598    2.075753   20.062090    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622225    2.613415   19.027379    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118259    0.628415   17.436636    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:04:07  -5.33   +inf  -146.019328    2      1      
iter:   2  04:05:48  -6.32  -3.97  -146.018953    2      1      
iter:   3  04:07:27  -6.65  -4.27  -146.018785    2      1      
iter:   4  04:09:07  -5.73  -4.55  -146.018687    2      1      
iter:   5  04:10:48  -6.52  -4.65  -146.018679    2      1      
iter:   6  04:12:28  -6.88  -4.73  -146.018700    2      1      
iter:   7  04:14:08  -7.34  -4.93  -146.018709    2      1      
iter:   8  04:15:45  -7.70  -4.97  -146.018710    2      1      

Converged after 8 iterations.

Dipole moment: (-0.427856, -4.983471, -0.555185) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.035580
Potential:     +336.907281
External:        +0.000000
XC:             -31.453811
Entropy (-ST):   -0.368439
Local:           +6.747619
--------------------------
Free energy:   -146.202929
Extrapolated:  -146.018710

Fermi level: -5.23914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80691    0.22146
  0   207     -5.67920    0.21953
  0   208     -5.56013    0.21360
  0   209     -5.38287    0.17956

  1   206     -5.56144    0.42742
  1   207     -5.30823    0.29607
  1   208     -5.19979    0.17905
  1   209     -5.04000    0.05338



Forces in eV/Ang:
  0 Cu    0.01328    0.00832    0.07820
  1 Cu   -0.00996   -0.03855   -0.16744
  2 Cu   -0.00040    0.00632    0.01168
  3 Cu    0.00037   -0.00079   -0.03870
  4 Cu   -0.06335    0.08592   -0.01336
  5 Cu    0.05061   -0.05980   -0.11453
  6 Cu    0.00556   -0.00107    0.00436
  7 Cu   -0.02330   -0.00143    0.01051
  8 Cu    0.05913   -0.09046    0.00324
  9 Cu   -0.12871    0.09233   -0.07973
 10 Cu    0.00083    0.00287   -0.00683
 11 Cu    0.01410   -0.01956   -0.00137
 12 Cu    0.07884   -0.00386    0.02220
 13 Cu   -0.00138    0.11498    0.02419
 14 Cu   -0.00646    0.00172    0.01089
 15 Cu    0.01727    0.01169   -0.02211
 16 Cu    0.03921    0.05357    0.04270
 17 Cu    0.03869   -0.01769    0.05695
 18 Cu   -0.00391    0.00643   -0.01207
 19 Cu   -0.00560    0.01368   -0.05988
 20 Cu    0.00748    0.01600    0.05333
 21 Cu    0.09870    0.06283   -0.09419
 22 Cu    0.00660   -0.01300    0.00760
 23 Cu   -0.03195    0.01144   -0.01552
 24 Cu   -0.09003   -0.01248    0.01032
 25 Cu    0.02004   -0.03751   -0.03030
 26 Cu    0.01360   -0.00943   -0.01653
 27 Cu   -0.02899    0.03952    0.00236
 28 Cu    0.02707   -0.00079    0.06819
 29 Cu   -0.04853   -0.00249   -0.00882
 30 Cu   -0.00476    0.00280    0.00445
 31 Cu   -0.16987    0.14826    0.08521
 32 Cu   -0.06070   -0.05890    0.05925
 33 Cu    0.00214    0.08196   -0.12591
 34 Cu   -0.00978   -0.02226    0.00785
 35 Cu   -0.05101    0.20690   -0.10695
 36 N     0.00465    0.01714    0.00825
 37 O     0.10305    0.20489    0.04969
 38 C     0.04790    0.09317    0.07877
 39 N    -0.00010    0.00335   -0.00071

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824218    3.162426   17.950985    ( 0.0000,  0.0000,  0.0000)
  37 O      2.427565    2.076346   20.060690    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623002    2.613592   19.027808    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118226    0.628455   17.436542    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:25:17  -4.62   +inf  -146.020656    3      1      
iter:   2  04:26:58  -5.52  -3.57  -146.019256    2      1      
iter:   3  04:28:38  -5.92  -3.87  -146.018852    2      1      
iter:   4  04:30:18  -5.38  -4.05  -146.018751    3      1      
iter:   5  04:31:58  -5.91  -4.25  -146.018708    2      1      
iter:   6  04:33:39  -6.42  -4.30  -146.018668    2      1      
iter:   7  04:35:19  -6.48  -4.60  -146.018661    2      1      
iter:   8  04:36:59  -6.49  -4.70  -146.018629    2      1      
iter:   9  04:38:40  -7.22  -4.86  -146.018630    2      1      
iter:  10  04:40:15  -6.58  -4.86  -146.018679    2      1      
iter:  11  04:41:51  -7.11  -4.88  -146.018682    2      1      
iter:  12  04:43:20  -7.43  -4.96  -146.018668    2      1      

Converged after 12 iterations.

Dipole moment: (-0.427491, -4.983975, -0.552401) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.852608
Potential:     +336.770280
External:        +0.000000
XC:             -31.496589
Entropy (-ST):   -0.368432
Local:           +6.744465
--------------------------
Free energy:   -146.202884
Extrapolated:  -146.018668

Fermi level: -5.23594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80396    0.22147
  0   207     -5.67593    0.21953
  0   208     -5.55692    0.21360
  0   209     -5.37976    0.17959

  1   206     -5.55824    0.42742
  1   207     -5.30504    0.29608
  1   208     -5.19654    0.17900
  1   209     -5.03691    0.05343



Forces in eV/Ang:
  0 Cu    0.01332    0.00833    0.07849
  1 Cu   -0.00983   -0.03858   -0.16690
  2 Cu    0.00025    0.00572    0.01097
  3 Cu   -0.00044   -0.00094   -0.03772
  4 Cu   -0.06340    0.08595   -0.01328
  5 Cu    0.05081   -0.05989   -0.11418
  6 Cu    0.00577   -0.00085    0.00359
  7 Cu   -0.02304   -0.00155    0.01346
  8 Cu    0.05915   -0.09049    0.00328
  9 Cu   -0.12885    0.09249   -0.07939
 10 Cu    0.00060    0.00352   -0.00725
 11 Cu    0.01469   -0.01930    0.00033
 12 Cu    0.07883   -0.00391    0.02235
 13 Cu   -0.00165    0.11500    0.02454
 14 Cu   -0.00713    0.00151    0.01073
 15 Cu    0.01809    0.01156   -0.02048
 16 Cu    0.03917    0.05355    0.04295
 17 Cu    0.03855   -0.01784    0.05739
 18 Cu   -0.00357    0.00603   -0.01233
 19 Cu   -0.00499    0.01478   -0.05815
 20 Cu    0.00746    0.01602    0.05334
 21 Cu    0.09873    0.06272   -0.09395
 22 Cu    0.00618   -0.01281    0.00690
 23 Cu   -0.03135    0.01114   -0.01193
 24 Cu   -0.09006   -0.01249    0.01026
 25 Cu    0.02020   -0.03754   -0.02988
 26 Cu    0.01347   -0.00964   -0.01687
 27 Cu   -0.02909    0.03944    0.00578
 28 Cu    0.02715   -0.00074    0.06817
 29 Cu   -0.04856   -0.00245   -0.00860
 30 Cu   -0.00524    0.00322    0.00396
 31 Cu   -0.17077    0.14789    0.08715
 32 Cu   -0.06069   -0.05891    0.05922
 33 Cu    0.00228    0.08209   -0.12550
 34 Cu   -0.00916   -0.02224    0.00751
 35 Cu   -0.05144    0.20366   -0.10231
 36 N    -0.00659    0.03801   -0.04891
 37 O     0.07876    0.12279    0.20283
 38 C     0.05240    0.13818   -0.02947
 39 N     0.00207    0.00368    0.00375

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823898    3.162409   17.950588    ( 0.0000,  0.0000,  0.0000)
  37 O      2.427407    2.075857   20.061695    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622457    2.613420   19.027600    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118251    0.628428   17.436561    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:47:34  -4.91   +inf  -146.018902    3      1      
iter:   2  04:49:13  -5.88  -3.79  -146.018833    2      1      
iter:   3  04:50:54  -6.18  -4.05  -146.018882    2      1      
iter:   4  04:52:33  -5.69  -4.24  -146.018765    3      1      
iter:   5  04:54:13  -6.02  -4.35  -146.018759    2      1      
iter:   6  04:55:53  -6.68  -4.51  -146.018702    2      1      
iter:   7  04:57:33  -6.58  -4.77  -146.018661    2      1      
iter:   8  04:59:13  -6.80  -4.81  -146.018655    2      1      
iter:   9  05:00:53  -7.09  -4.83  -146.018679    2      1      
iter:  10  05:02:29  -7.27  -5.07  -146.018689    2      1      
iter:  11  05:04:04  -7.82  -5.08  -146.018693    2      1      

Converged after 11 iterations.

Dipole moment: (-0.427621, -4.983676, -0.554084) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.945153
Potential:     +336.850322
External:        +0.000000
XC:             -31.469135
Entropy (-ST):   -0.368438
Local:           +6.729491
--------------------------
Free energy:   -146.202913
Extrapolated:  -146.018693

Fermi level: -5.23774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80560    0.22147
  0   207     -5.67775    0.21953
  0   208     -5.55865    0.21359
  0   209     -5.38146    0.17956

  1   206     -5.56000    0.42741
  1   207     -5.30685    0.29609
  1   208     -5.19837    0.17903
  1   209     -5.03865    0.05340



Forces in eV/Ang:
  0 Cu    0.01338    0.00832    0.07939
  1 Cu   -0.00989   -0.03855   -0.16635
  2 Cu   -0.00032    0.00589    0.01061
  3 Cu    0.00017   -0.00105   -0.03828
  4 Cu   -0.06342    0.08598   -0.01218
  5 Cu    0.05077   -0.05981   -0.11366
  6 Cu    0.00580   -0.00104    0.00349
  7 Cu   -0.02331   -0.00174    0.01249
  8 Cu    0.05908   -0.09051    0.00422
  9 Cu   -0.12878    0.09237   -0.07895
 10 Cu    0.00077    0.00329   -0.00742
 11 Cu    0.01271   -0.01970    0.00052
 12 Cu    0.07878   -0.00384    0.02334
 13 Cu   -0.00155    0.11494    0.02516
 14 Cu   -0.00693    0.00164    0.01033
 15 Cu    0.01768    0.01305   -0.01983
 16 Cu    0.03917    0.05350    0.04381
 17 Cu    0.03860   -0.01776    0.05786
 18 Cu   -0.00389    0.00618   -0.01295
 19 Cu   -0.00485    0.01389   -0.05849
 20 Cu    0.00754    0.01601    0.05433
 21 Cu    0.09869    0.06278   -0.09322
 22 Cu    0.00638   -0.01299    0.00677
 23 Cu   -0.03072    0.01065   -0.01362
 24 Cu   -0.09009   -0.01253    0.01132
 25 Cu    0.02013   -0.03762   -0.02969
 26 Cu    0.01398   -0.00971   -0.01800
 27 Cu   -0.02890    0.03966    0.00443
 28 Cu    0.02720   -0.00076    0.06913
 29 Cu   -0.04860   -0.00240   -0.00779
 30 Cu   -0.00498    0.00311    0.00370
 31 Cu   -0.17033    0.14812    0.08652
 32 Cu   -0.06072   -0.05885    0.06026
 33 Cu    0.00221    0.08202   -0.12493
 34 Cu   -0.00944   -0.02195    0.00689
 35 Cu   -0.05031    0.20494   -0.10515
 36 N    -0.00549    0.02354   -0.02543
 37 O     0.09359    0.17191    0.11713
 38 C     0.04880    0.11666    0.02869
 39 N     0.00073    0.00427    0.00569

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823306    3.162095   17.950357    ( 0.0000,  0.0000,  0.0000)
  37 O      2.427174    2.075399   20.062628    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621482    2.612987   19.027616    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118283    0.628382   17.436645    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:08:14  -4.98   +inf  -146.018635    3      1      
iter:   2  05:09:54  -5.87  -3.89  -146.018647    2      1      
iter:   3  05:11:34  -6.34  -4.16  -146.018714    2      1      
iter:   4  05:13:14  -5.97  -4.38  -146.018583    3      1      
iter:   5  05:14:54  -6.34  -4.51  -146.018579    2      1      
iter:   6  05:16:34  -6.92  -4.56  -146.018557    2      1      
iter:   7  05:18:11  -6.98  -4.85  -146.018547    2      1      
iter:   8  05:19:46  -6.95  -4.90  -146.018556    2      1      
iter:   9  05:21:27  -7.68  -5.02  -146.018557    2      1      

Converged after 9 iterations.

Dipole moment: (-0.427675, -4.984105, -0.554676) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.023222
Potential:     +336.906338
External:        +0.000000
XC:             -31.448062
Entropy (-ST):   -0.368451
Local:           +6.730613
--------------------------
Free energy:   -146.202783
Extrapolated:  -146.018557

Fermi level: -5.23868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80624    0.22146
  0   207     -5.67879    0.21953
  0   208     -5.55964    0.21360
  0   209     -5.38247    0.17959

  1   206     -5.56099    0.42742
  1   207     -5.30779    0.29609
  1   208     -5.19929    0.17901
  1   209     -5.03954    0.05338



Forces in eV/Ang:
  0 Cu    0.01331    0.00831    0.07788
  1 Cu   -0.00993   -0.03861   -0.16695
  2 Cu   -0.00079    0.00601    0.01146
  3 Cu    0.00030   -0.00129   -0.03698
  4 Cu   -0.06347    0.08596   -0.01360
  5 Cu    0.05050   -0.05970   -0.11435
  6 Cu    0.00568   -0.00113    0.00413
  7 Cu   -0.02441   -0.00150    0.01384
  8 Cu    0.05909   -0.09054    0.00279
  9 Cu   -0.12869    0.09221   -0.07959
 10 Cu    0.00085    0.00303   -0.00656
 11 Cu    0.01235   -0.02025    0.00183
 12 Cu    0.07883   -0.00387    0.02189
 13 Cu   -0.00129    0.11495    0.02451
 14 Cu   -0.00646    0.00166    0.01128
 15 Cu    0.01827    0.01263   -0.01927
 16 Cu    0.03912    0.05352    0.04235
 17 Cu    0.03878   -0.01768    0.05721
 18 Cu   -0.00403    0.00629   -0.01215
 19 Cu   -0.00479    0.01413   -0.05802
 20 Cu    0.00754    0.01603    0.05289
 21 Cu    0.09859    0.06288   -0.09381
 22 Cu    0.00650   -0.01299    0.00759
 23 Cu   -0.03090    0.01087   -0.01237
 24 Cu   -0.09008   -0.01252    0.00989
 25 Cu    0.01992   -0.03749   -0.03030
 26 Cu    0.01405   -0.00969   -0.01727
 27 Cu   -0.02894    0.03999    0.00594
 28 Cu    0.02729   -0.00078    0.06773
 29 Cu   -0.04851   -0.00247   -0.00827
 30 Cu   -0.00471    0.00294    0.00503
 31 Cu   -0.16988    0.14795    0.08736
 32 Cu   -0.06073   -0.05878    0.05883
 33 Cu    0.00222    0.08190   -0.12559
 34 Cu   -0.00960   -0.02179    0.00764
 35 Cu   -0.05007    0.20563   -0.10482
 36 N    -0.00727    0.01278   -0.00066
 37 O     0.09770    0.20265    0.06070
 38 C     0.04604    0.10445    0.05709
 39 N    -0.00141    0.00281    0.00042

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823455    3.162137   17.950556    ( 0.0000,  0.0000,  0.0000)
  37 O      2.427085    2.075522   20.062297    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621707    2.613062   19.027691    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118264    0.628384   17.436595    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:28:48  -5.59   +inf  -146.018696    2      1      
iter:   2  05:30:27  -6.65  -4.32  -146.018642    2      1      
iter:   3  05:32:07  -6.42  -4.44  -146.018565    2      1      
iter:   4  05:33:46  -6.24  -4.75  -146.018579    2      1      
iter:   5  05:35:25  -6.80  -4.70  -146.018579    2      1      
iter:   6  05:37:05  -7.56  -4.92  -146.018573    2      1      

Converged after 6 iterations.

Dipole moment: (-0.427987, -4.983938, -0.555751) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.033348
Potential:     +336.907485
External:        +0.000000
XC:             -31.454680
Entropy (-ST):   -0.368459
Local:           +6.746200
--------------------------
Free energy:   -146.202802
Extrapolated:  -146.018573

Fermi level: -5.23977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80731    0.22146
  0   207     -5.67982    0.21953
  0   208     -5.56074    0.21360
  0   209     -5.38343    0.17954

  1   206     -5.56207    0.42742
  1   207     -5.30889    0.29610
  1   208     -5.20039    0.17902
  1   209     -5.04065    0.05339



Forces in eV/Ang:
  0 Cu    0.01325    0.00830    0.07806
  1 Cu   -0.00997   -0.03860   -0.16699
  2 Cu   -0.00083    0.00619    0.01228
  3 Cu   -0.00050   -0.00122   -0.03847
  4 Cu   -0.06346    0.08597   -0.01349
  5 Cu    0.05049   -0.05979   -0.11423
  6 Cu    0.00556   -0.00110    0.00502
  7 Cu   -0.02378   -0.00144    0.01166
  8 Cu    0.05915   -0.09053    0.00306
  9 Cu   -0.12873    0.09225   -0.07947
 10 Cu    0.00090    0.00278   -0.00615
 11 Cu    0.01342   -0.02012    0.00002
 12 Cu    0.07889   -0.00390    0.02202
 13 Cu   -0.00128    0.11499    0.02457
 14 Cu   -0.00616    0.00172    0.01158
 15 Cu    0.01848    0.01160   -0.02164
 16 Cu    0.03916    0.05358    0.04248
 17 Cu    0.03882   -0.01765    0.05732
 18 Cu   -0.00390    0.00663   -0.01134
 19 Cu   -0.00563    0.01437   -0.05975
 20 Cu    0.00746    0.01600    0.05309
 21 Cu    0.09867    0.06289   -0.09380
 22 Cu    0.00681   -0.01299    0.00850
 23 Cu   -0.03127    0.01140   -0.01412
 24 Cu   -0.09006   -0.01246    0.01014
 25 Cu    0.01996   -0.03746   -0.03013
 26 Cu    0.01378   -0.00965   -0.01617
 27 Cu   -0.02897    0.03940    0.00371
 28 Cu    0.02722   -0.00080    0.06799
 29 Cu   -0.04853   -0.00250   -0.00829
 30 Cu   -0.00477    0.00281    0.00528
 31 Cu   -0.16980    0.14866    0.08662
 32 Cu   -0.06070   -0.05884    0.05906
 33 Cu    0.00217    0.08188   -0.12545
 34 Cu   -0.00996   -0.02202    0.00831
 35 Cu   -0.05047    0.20527   -0.10393
 36 N     0.01434    0.02683   -0.00454
 37 O     0.09869    0.20204    0.05565
 38 C     0.05585    0.10092    0.07349
 39 N    -0.00053    0.00435   -0.00442

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.827739    3.163976   17.953503    ( 0.0000,  0.0000,  0.0000)
  37 O      2.425786    2.077764   20.055688    ( 0.0000,  0.0000,  0.0000)
  38 C      2.627832    2.615465   19.028576    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117976    0.628727   17.435564    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:46:00  -3.27   +inf  -146.037106    3      1      
iter:   2  05:47:39  -4.16  -3.03  -146.024504    2      1      
iter:   3  05:49:14  -4.63  -3.31  -146.020929    3      1      
iter:   4  05:50:50  -4.25  -3.49  -146.018324    3      1      
iter:   5  05:52:31  -4.68  -3.62  -146.017736    3      1      
iter:   6  05:54:10  -5.17  -3.68  -146.017300    3      1      
iter:   7  05:55:50  -5.14  -3.99  -146.017083    3      1      
iter:   8  05:57:30  -5.41  -4.19  -146.016996    2      1      
iter:   9  05:59:10  -6.16  -4.24  -146.016979    2      1      
iter:  10  06:00:49  -5.36  -4.25  -146.017164    3      1      
iter:  11  06:02:29  -6.00  -4.34  -146.017181    2      1      
iter:  12  06:04:08  -6.35  -4.41  -146.017097    2      1      
iter:  13  06:05:48  -7.15  -4.63  -146.017105    2      1      
iter:  14  06:07:27  -6.60  -4.63  -146.017024    2      1      
iter:  15  06:09:07  -6.52  -4.74  -146.016975    2      1      
iter:  16  06:10:46  -6.83  -4.83  -146.016960    2      1      
iter:  17  06:12:26  -7.46  -4.88  -146.016970    2      1      

Converged after 17 iterations.

Dipole moment: (-0.428503, -4.981890, -0.549609) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.204240
Potential:     +336.249523
External:        +0.000000
XC:             -31.632009
Entropy (-ST):   -0.368586
Local:           +6.754048
--------------------------
Free energy:   -146.201263
Extrapolated:  -146.016970

Fermi level: -5.23265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80235    0.22148
  0   207     -5.67273    0.21953
  0   208     -5.55335    0.21358
  0   209     -5.37583    0.17937

  1   206     -5.55483    0.42740
  1   207     -5.30153    0.29587
  1   208     -5.19345    0.17922
  1   209     -5.03408    0.05365



Forces in eV/Ang:
  0 Cu    0.01326    0.00826    0.07894
  1 Cu   -0.00987   -0.03860   -0.16673
  2 Cu   -0.00130    0.00589    0.00911
  3 Cu   -0.01179   -0.00714   -0.04308
  4 Cu   -0.06349    0.08587   -0.01268
  5 Cu    0.05078   -0.05967   -0.11379
  6 Cu    0.00497   -0.00127    0.00301
  7 Cu   -0.02476   -0.00056    0.01702
  8 Cu    0.05895   -0.09057    0.00370
  9 Cu   -0.12868    0.09232   -0.07926
 10 Cu    0.00057    0.00243   -0.00822
 11 Cu    0.01479   -0.02122    0.00271
 12 Cu    0.07894   -0.00393    0.02269
 13 Cu   -0.00131    0.11500    0.02488
 14 Cu   -0.00601    0.00230    0.01027
 15 Cu    0.02335    0.01075   -0.01986
 16 Cu    0.03917    0.05373    0.04331
 17 Cu    0.03855   -0.01762    0.05754
 18 Cu   -0.00327    0.00664   -0.01229
 19 Cu   -0.00235    0.02180   -0.05831
 20 Cu    0.00789    0.01613    0.05369
 21 Cu    0.09871    0.06270   -0.09355
 22 Cu    0.00658   -0.01293    0.00585
 23 Cu   -0.03098    0.01036   -0.00820
 24 Cu   -0.09004   -0.01272    0.01075
 25 Cu    0.01993   -0.03755   -0.02988
 26 Cu    0.01375   -0.00920   -0.01765
 27 Cu   -0.02960    0.04054    0.00899
 28 Cu    0.02724   -0.00067    0.06852
 29 Cu   -0.04859   -0.00257   -0.00802
 30 Cu   -0.00475    0.00278    0.00421
 31 Cu   -0.17109    0.15083    0.09176
 32 Cu   -0.06092   -0.05883    0.05965
 33 Cu    0.00214    0.08196   -0.12519
 34 Cu   -0.00974   -0.02217    0.00649
 35 Cu   -0.04987    0.19490   -0.09392
 36 N    -0.01827    0.10345   -0.22285
 37 O     0.04522   -0.03311    0.50936
 38 C     0.04649    0.20399   -0.20498
 39 N     0.01991    0.00421    0.03089

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823812    3.162302   17.950790    ( 0.0000,  0.0000,  0.0000)
  37 O      2.426794    2.075620   20.061816    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622143    2.613219   19.027786    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118247    0.628408   17.436468    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:19:39  -3.32   +inf  -146.034931    3      1      
iter:   2  06:21:19  -4.20  -3.03  -146.025613    3      1      
iter:   3  06:22:58  -4.68  -3.31  -146.023546    3      1      
iter:   4  06:24:37  -4.25  -3.48  -146.019573    3      1      
iter:   5  06:26:17  -4.73  -3.64  -146.019106    3      1      
iter:   6  06:27:57  -5.12  -3.68  -146.018783    3      1      
iter:   7  06:29:37  -5.29  -3.99  -146.018642    3      1      
iter:   8  06:31:16  -5.32  -4.13  -146.018839    2      1      
iter:   9  06:32:52  -6.02  -4.23  -146.018822    2      1      
iter:  10  06:34:28  -5.54  -4.22  -146.018534    2      1      
iter:  11  06:36:08  -6.00  -4.41  -146.018533    2      1      
iter:  12  06:37:48  -6.27  -4.40  -146.018521    2      1      
iter:  13  06:39:27  -6.42  -4.65  -146.018542    2      1      
iter:  14  06:41:06  -7.28  -4.72  -146.018548    2      1      
iter:  15  06:42:46  -7.12  -4.76  -146.018557    2      1      
iter:  16  06:44:25  -7.06  -4.84  -146.018564    2      1      
iter:  17  06:46:04  -7.72  -4.89  -146.018558    2      1      

Converged after 17 iterations.

Dipole moment: (-0.427702, -4.983961, -0.554268) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.178397
Potential:     +337.063743
External:        +0.000000
XC:             -31.442719
Entropy (-ST):   -0.368462
Local:           +6.723045
--------------------------
Free energy:   -146.202789
Extrapolated:  -146.018558

Fermi level: -5.23824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80624    0.22147
  0   207     -5.67836    0.21953
  0   208     -5.55900    0.21358
  0   209     -5.38187    0.17953

  1   206     -5.56050    0.42741
  1   207     -5.30734    0.29608
  1   208     -5.19890    0.17906
  1   209     -5.03917    0.05341



Forces in eV/Ang:
  0 Cu    0.01328    0.00827    0.07895
  1 Cu   -0.01001   -0.03854   -0.16665
  2 Cu   -0.00130    0.00656    0.01211
  3 Cu   -0.00314   -0.00180   -0.03949
  4 Cu   -0.06338    0.08593   -0.01256
  5 Cu    0.05067   -0.05982   -0.11373
  6 Cu    0.00564   -0.00123    0.00578
  7 Cu   -0.02406   -0.00104    0.01200
  8 Cu    0.05906   -0.09047    0.00395
  9 Cu   -0.12872    0.09229   -0.07903
 10 Cu    0.00109    0.00233   -0.00631
 11 Cu    0.01435   -0.02087    0.00060
 12 Cu    0.07886   -0.00384    0.02285
 13 Cu   -0.00132    0.11497    0.02511
 14 Cu   -0.00575    0.00197    0.01124
 15 Cu    0.02067    0.01052   -0.02161
 16 Cu    0.03921    0.05362    0.04332
 17 Cu    0.03873   -0.01754    0.05784
 18 Cu   -0.00408    0.00699   -0.01111
 19 Cu   -0.00655    0.01598   -0.06112
 20 Cu    0.00757    0.01598    0.05401
 21 Cu    0.09879    0.06283   -0.09320
 22 Cu    0.00717   -0.01320    0.00918
 23 Cu   -0.03117    0.01132   -0.01369
 24 Cu   -0.09005   -0.01252    0.01109
 25 Cu    0.02001   -0.03761   -0.02977
 26 Cu    0.01389   -0.00963   -0.01583
 27 Cu   -0.02905    0.03919    0.00399
 28 Cu    0.02710   -0.00079    0.06890
 29 Cu   -0.04866   -0.00248   -0.00771
 30 Cu   -0.00465    0.00259    0.00506
 31 Cu   -0.16876    0.14860    0.08687
 32 Cu   -0.06074   -0.05886    0.06005
 33 Cu    0.00200    0.08189   -0.12493
 34 Cu   -0.01052   -0.02209    0.00842
 35 Cu   -0.05113    0.20485   -0.10399
 36 N     0.00041    0.03036   -0.03180
 37 O     0.09431    0.17223    0.11758
 38 C     0.05131    0.11879    0.03036
 39 N     0.00008    0.00375    0.00483

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823673    3.162265   17.950636    ( 0.0000,  0.0000,  0.0000)
  37 O      2.426592    2.075444   20.062017    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621985    2.613207   19.027711    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118238    0.628410   17.436521    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:53:15  -5.56   +inf  -146.018623    2      1      
iter:   2  06:54:54  -6.69  -4.19  -146.018631    2      1      
iter:   3  06:56:33  -6.96  -4.40  -146.018613    2      1      
iter:   4  06:58:12  -6.05  -4.58  -146.018511    2      1      
iter:   5  06:59:51  -6.59  -4.75  -146.018506    2      1      
iter:   6  07:01:30  -7.59  -4.97  -146.018507    2      1      

Converged after 6 iterations.

Dipole moment: (-0.427613, -4.983779, -0.554309) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.088494
Potential:     +336.970024
External:        +0.000000
XC:             -31.448738
Entropy (-ST):   -0.368482
Local:           +6.732942
--------------------------
Free energy:   -146.202748
Extrapolated:  -146.018507

Fermi level: -5.23822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80616    0.22147
  0   207     -5.67835    0.21953
  0   208     -5.55896    0.21358
  0   209     -5.38185    0.17953

  1   206     -5.56046    0.42741
  1   207     -5.30729    0.29606
  1   208     -5.19889    0.17908
  1   209     -5.03914    0.05341



Forces in eV/Ang:
  0 Cu    0.01329    0.00825    0.07840
  1 Cu   -0.00999   -0.03854   -0.16689
  2 Cu   -0.00110    0.00625    0.01019
  3 Cu   -0.00334   -0.00265   -0.03720
  4 Cu   -0.06344    0.08589   -0.01311
  5 Cu    0.05068   -0.05970   -0.11417
  6 Cu    0.00542   -0.00125    0.00340
  7 Cu   -0.02499   -0.00087    0.01591
  8 Cu    0.05897   -0.09050    0.00331
  9 Cu   -0.12860    0.09227   -0.07943
 10 Cu    0.00082    0.00252   -0.00786
 11 Cu    0.01389   -0.02086    0.00273
 12 Cu    0.07883   -0.00385    0.02234
 13 Cu   -0.00128    0.11489    0.02466
 14 Cu   -0.00608    0.00183    0.01007
 15 Cu    0.02085    0.01112   -0.01877
 16 Cu    0.03917    0.05360    0.04287
 17 Cu    0.03863   -0.01758    0.05745
 18 Cu   -0.00402    0.00652   -0.01310
 19 Cu   -0.00535    0.01661   -0.05719
 20 Cu    0.00774    0.01605    0.05346
 21 Cu    0.09866    0.06280   -0.09375
 22 Cu    0.00668   -0.01306    0.00660
 23 Cu   -0.03179    0.01084   -0.01000
 24 Cu   -0.09002   -0.01262    0.01045
 25 Cu    0.01996   -0.03757   -0.03012
 26 Cu    0.01397   -0.00940   -0.01773
 27 Cu   -0.02938    0.04065    0.00782
 28 Cu    0.02722   -0.00076    0.06824
 29 Cu   -0.04857   -0.00250   -0.00815
 30 Cu   -0.00445    0.00280    0.00420
 31 Cu   -0.16871    0.14760    0.08761
 32 Cu   -0.06081   -0.05876    0.05940
 33 Cu    0.00205    0.08195   -0.12533
 34 Cu   -0.00977   -0.02191    0.00673
 35 Cu   -0.05080    0.20492   -0.10403
 36 N    -0.00875    0.01751   -0.01471
 37 O     0.08818    0.18084    0.09556
 38 C     0.03995    0.10607    0.04263
 39 N     0.00104    0.00363    0.01185

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823278    3.162037   17.950569    ( 0.0000,  0.0000,  0.0000)
  37 O      2.426092    2.075146   20.062504    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621357    2.612972   19.027772    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118247    0.628393   17.436712    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:11:00  -5.27   +inf  -146.018580    3      1      
iter:   2  07:12:39  -6.30  -4.20  -146.018580    2      1      
iter:   3  07:14:18  -6.66  -4.38  -146.018539    2      1      
iter:   4  07:15:56  -5.85  -4.52  -146.018364    2      1      
iter:   5  07:17:35  -6.62  -4.83  -146.018364    2      1      
iter:   6  07:19:14  -6.96  -4.82  -146.018393    2      1      
iter:   7  07:20:53  -7.36  -5.09  -146.018396    2      1      
iter:   8  07:22:33  -7.27  -5.13  -146.018404    2      1      
iter:   9  07:24:12  -7.85  -5.33  -146.018406    2      1      

Converged after 9 iterations.

Dipole moment: (-0.427441, -4.983973, -0.555021) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.074793
Potential:     +336.948791
External:        +0.000000
XC:             -31.442775
Entropy (-ST):   -0.368429
Local:           +6.734585
--------------------------
Free energy:   -146.202620
Extrapolated:  -146.018406

Fermi level: -5.23882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80644    0.22146
  0   207     -5.67876    0.21953
  0   208     -5.55974    0.21360
  0   209     -5.38266    0.17960

  1   206     -5.56109    0.42741
  1   207     -5.30796    0.29613
  1   208     -5.19940    0.17898
  1   209     -5.03970    0.05339



Forces in eV/Ang:
  0 Cu    0.01337    0.00833    0.07888
  1 Cu   -0.00986   -0.03856   -0.16632
  2 Cu    0.00012    0.00569    0.01111
  3 Cu    0.00079   -0.00089   -0.03771
  4 Cu   -0.06345    0.08599   -0.01284
  5 Cu    0.05077   -0.05985   -0.11373
  6 Cu    0.00593   -0.00093    0.00363
  7 Cu   -0.02335   -0.00180    0.01271
  8 Cu    0.05913   -0.09052    0.00364
  9 Cu   -0.12882    0.09241   -0.07901
 10 Cu    0.00064    0.00366   -0.00703
 11 Cu    0.01279   -0.01948    0.00057
 12 Cu    0.07879   -0.00387    0.02278
 13 Cu   -0.00161    0.11497    0.02505
 14 Cu   -0.00721    0.00158    0.01077
 15 Cu    0.01749    0.01264   -0.02010
 16 Cu    0.03914    0.05348    0.04330
 17 Cu    0.03861   -0.01779    0.05783
 18 Cu   -0.00369    0.00601   -0.01258
 19 Cu   -0.00498    0.01359   -0.05867
 20 Cu    0.00745    0.01601    0.05375
 21 Cu    0.09869    0.06274   -0.09335
 22 Cu    0.00630   -0.01291    0.00705
 23 Cu   -0.03071    0.01092   -0.01324
 24 Cu   -0.09010   -0.01247    0.01070
 25 Cu    0.02016   -0.03758   -0.02967
 26 Cu    0.01380   -0.00981   -0.01753
 27 Cu   -0.02879    0.03941    0.00500
 28 Cu    0.02725   -0.00077    0.06853
 29 Cu   -0.04859   -0.00242   -0.00795
 30 Cu   -0.00527    0.00322    0.00416
 31 Cu   -0.17060    0.14787    0.08674
 32 Cu   -0.06067   -0.05885    0.05965
 33 Cu    0.00227    0.08202   -0.12497
 34 Cu   -0.00925   -0.02208    0.00725
 35 Cu   -0.05043    0.20509   -0.10452
 36 N    -0.00209    0.01746   -0.00181
 37 O     0.09567    0.20430    0.05741
 38 C     0.04072    0.09916    0.06485
 39 N    -0.00082    0.00322   -0.00124

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823327    3.162054   17.950680    ( 0.0000,  0.0000,  0.0000)
  37 O      2.425913    2.075168   20.062374    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621351    2.612966   19.027822    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118236    0.628386   17.436642    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:28:20  -5.68   +inf  -146.018359    2      1      
iter:   2  07:30:00  -6.90  -4.48  -146.018339    2      1      
iter:   3  07:31:38  -6.45  -4.57  -146.018338    2      1      
iter:   4  07:33:17  -6.45  -4.98  -146.018377    2      1      
iter:   5  07:34:56  -7.34  -5.15  -146.018377    1      1      
iter:   6  07:36:35  -7.98  -5.16  -146.018378    2      1      

Converged after 6 iterations.

Dipole moment: (-0.427609, -4.983647, -0.555710) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.120737
Potential:     +336.985514
External:        +0.000000
XC:             -31.442141
Entropy (-ST):   -0.368449
Local:           +6.743211
--------------------------
Free energy:   -146.202602
Extrapolated:  -146.018378

Fermi level: -5.23941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80707    0.22146
  0   207     -5.67937    0.21953
  0   208     -5.56023    0.21359
  0   209     -5.38308    0.17954

  1   206     -5.56163    0.42741
  1   207     -5.30854    0.29612
  1   208     -5.20002    0.17901
  1   209     -5.04031    0.05340



Forces in eV/Ang:
  0 Cu    0.01334    0.00830    0.07976
  1 Cu   -0.01000   -0.03850   -0.16647
  2 Cu   -0.00050    0.00615    0.01089
  3 Cu    0.00038   -0.00065   -0.03838
  4 Cu   -0.06338    0.08596   -0.01182
  5 Cu    0.05075   -0.05985   -0.11356
  6 Cu    0.00571   -0.00114    0.00369
  7 Cu   -0.02328   -0.00156    0.01149
  8 Cu    0.05907   -0.09050    0.00468
  9 Cu   -0.12874    0.09234   -0.07881
 10 Cu    0.00076    0.00296   -0.00756
 11 Cu    0.01351   -0.01974   -0.00026
 12 Cu    0.07879   -0.00383    0.02368
 13 Cu   -0.00146    0.11495    0.02520
 14 Cu   -0.00663    0.00172    0.01004
 15 Cu    0.01729    0.01215   -0.02128
 16 Cu    0.03920    0.05356    0.04415
 17 Cu    0.03861   -0.01766    0.05789
 18 Cu   -0.00396    0.00651   -0.01301
 19 Cu   -0.00601    0.01328   -0.05953
 20 Cu    0.00756    0.01597    0.05480
 21 Cu    0.09875    0.06277   -0.09316
 22 Cu    0.00671   -0.01310    0.00684
 23 Cu   -0.03150    0.01102   -0.01468
 24 Cu   -0.09004   -0.01252    0.01181
 25 Cu    0.02014   -0.03760   -0.02945
 26 Cu    0.01388   -0.00956   -0.01755
 27 Cu   -0.02892    0.03968    0.00322
 28 Cu    0.02713   -0.00075    0.06958
 29 Cu   -0.04861   -0.00245   -0.00772
 30 Cu   -0.00484    0.00296    0.00364
 31 Cu   -0.16988    0.14850    0.08625
 32 Cu   -0.06072   -0.05887    0.06073
 33 Cu    0.00210    0.08199   -0.12486
 34 Cu   -0.00976   -0.02209    0.00683
 35 Cu   -0.05031    0.20472   -0.10435
 36 N     0.00991    0.02320   -0.00069
 37 O     0.09575    0.20626    0.04863
 38 C     0.04477    0.09670    0.07460
 39 N    -0.00029    0.00408   -0.00115

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.830693    3.164521   17.968418    ( 0.0000,  0.0000,  0.0000)
  37 O      2.396597    2.078315   20.042018    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619633    2.611787   19.035965    ( 0.0000,  0.0000,  0.0000)
  39 N      1.116291    0.627287   17.425357    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:42:14  -2.15   +inf  -146.284210    4      1      
iter:   2  07:43:53  -3.06  -2.41  -146.079183    3      1      
iter:   3  07:45:32  -3.49  -2.73  -146.032874    3      1      
iter:   4  07:47:11  -3.27  -2.93  -145.999729    3      1      
iter:   5  07:48:51  -3.71  -3.08  -145.994245    3      1      
iter:   6  07:50:31  -3.90  -3.09  -145.985229    2      1      
iter:   7  07:52:10  -4.26  -3.44  -145.984099    3      1      
iter:   8  07:53:49  -4.21  -3.47  -145.982954    3      1      
iter:   9  07:55:29  -4.74  -3.72  -145.982980    2      1      
iter:  10  07:57:08  -5.28  -3.73  -145.982763    3      1      
iter:  11  07:58:47  -4.80  -3.78  -145.983201    3      1      
iter:  12  08:00:27  -4.98  -3.76  -145.983166    2      1      
iter:  13  08:02:00  -5.51  -4.08  -145.983215    2      1      
iter:  14  08:03:37  -5.51  -4.04  -145.982696    2      1      
iter:  15  08:05:16  -5.19  -4.06  -145.982370    2      1      
iter:  16  08:06:55  -6.02  -4.17  -145.982366    2      1      
iter:  17  08:08:34  -6.05  -4.29  -145.982400    2      1      
iter:  18  08:10:14  -6.92  -4.51  -145.982418    2      1      
iter:  19  08:11:53  -7.27  -4.55  -145.982424    2      1      
iter:  20  08:13:32  -6.21  -4.56  -145.982433    2      1      
iter:  21  08:15:11  -6.74  -4.60  -145.982443    2      1      
iter:  22  08:16:50  -7.11  -4.72  -145.982450    2      1      
iter:  23  08:18:29  -7.34  -4.84  -145.982459    2      1      
iter:  24  08:20:08  -7.69  -4.90  -145.982461    2      1      

Converged after 24 iterations.

Dipole moment: (-0.423098, -5.000010, -0.526433) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -454.924892
Potential:     +334.464685
External:        +0.000000
XC:             -32.097034
Entropy (-ST):   -0.368888
Local:           +6.759224
--------------------------
Free energy:   -146.166906
Extrapolated:  -145.982461

Fermi level: -5.20810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.77935    0.22149
  0   207     -5.64778    0.21952
  0   208     -5.52932    0.21362
  0   209     -5.35118    0.17934

  1   206     -5.53027    0.42740
  1   207     -5.27628    0.29517
  1   208     -5.16843    0.17871
  1   209     -5.01133    0.05450



Forces in eV/Ang:
  0 Cu    0.01319    0.00833    0.07858
  1 Cu   -0.00956   -0.03847   -0.16729
  2 Cu   -0.00283    0.00630    0.00927
  3 Cu   -0.09433   -0.05119   -0.11076
  4 Cu   -0.06336    0.08592   -0.01290
  5 Cu    0.05106   -0.05986   -0.11329
  6 Cu    0.00539   -0.00135    0.00527
  7 Cu   -0.02492    0.00026    0.00899
  8 Cu    0.05918   -0.09065    0.00301
  9 Cu   -0.12881    0.09261   -0.07912
 10 Cu    0.00126    0.00205   -0.00790
 11 Cu    0.01143   -0.02400   -0.00050
 12 Cu    0.07916   -0.00413    0.02207
 13 Cu   -0.00159    0.11518    0.02510
 14 Cu   -0.00478    0.00386    0.01266
 15 Cu    0.05776   -0.00137   -0.04864
 16 Cu    0.03906    0.05384    0.04231
 17 Cu    0.03866   -0.01765    0.05715
 18 Cu   -0.00184    0.00778   -0.00708
 19 Cu    0.01235    0.05299   -0.07346
 20 Cu    0.00751    0.01608    0.05317
 21 Cu    0.09885    0.06258   -0.09266
 22 Cu    0.00774   -0.01321    0.00876
 23 Cu   -0.02645    0.01045   -0.01443
 24 Cu   -0.09018   -0.01254    0.01066
 25 Cu    0.01993   -0.03744   -0.03003
 26 Cu    0.01363   -0.00958   -0.01531
 27 Cu   -0.02971    0.03691    0.00137
 28 Cu    0.02719   -0.00059    0.06775
 29 Cu   -0.04880   -0.00258   -0.00774
 30 Cu   -0.00648    0.00150    0.00910
 31 Cu   -0.19450    0.17024    0.12257
 32 Cu   -0.06074   -0.05904    0.05912
 33 Cu    0.00223    0.08167   -0.12511
 34 Cu   -0.01201   -0.02240    0.00802
 35 Cu   -0.04186    0.13919   -0.03784
 36 N     0.09425    0.25931   -0.64368
 37 O    -0.08460   -0.75416    1.96368
 38 C     0.23568    0.83626   -1.37603
 39 N     0.12153    0.05800    0.20351

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823641    3.162103   17.951150    ( 0.0000,  0.0000,  0.0000)
  37 O      2.425248    2.075258   20.061791    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621214    2.612821   19.028178    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118221    0.628381   17.436407    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:30:47  -2.13   +inf  -146.274863    4      1      
iter:   2  08:32:27  -3.04  -2.44  -146.108705    3      1      
iter:   3  08:34:06  -3.47  -2.72  -146.068307    3      1      
iter:   4  08:35:45  -3.41  -2.94  -146.037369    4      1      
iter:   5  08:37:24  -3.64  -3.10  -146.029228    3      1      
iter:   6  08:39:03  -3.87  -3.10  -146.021553    3      1      
iter:   7  08:40:42  -4.53  -3.38  -146.020214    3      1      
iter:   8  08:42:21  -4.20  -3.46  -146.019443    3      1      
iter:   9  08:44:01  -4.58  -3.67  -146.019230    2      1      
iter:  10  08:45:40  -4.96  -3.74  -146.018469    3      1      
iter:  11  08:47:19  -4.71  -3.74  -146.018531    2      1      
iter:  12  08:48:59  -4.88  -3.82  -146.018854    2      1      
iter:  13  08:50:39  -5.76  -4.03  -146.018681    2      1      
iter:  14  08:52:18  -5.27  -4.03  -146.018336    2      1      
iter:  15  08:53:58  -5.56  -4.12  -146.018294    2      1      
iter:  16  08:55:38  -6.04  -4.25  -146.018299    2      1      
iter:  17  08:57:17  -5.95  -4.29  -146.018239    2      1      
iter:  18  08:58:57  -6.41  -4.42  -146.018230    2      1      
iter:  19  09:00:36  -6.53  -4.44  -146.018203    2      1      
iter:  20  09:02:12  -7.25  -4.54  -146.018210    2      1      
iter:  21  09:03:48  -6.00  -4.59  -146.018309    2      1      
iter:  22  09:05:28  -7.10  -4.71  -146.018285    2      1      
iter:  23  09:07:07  -7.56  -4.73  -146.018267    2      1      

Converged after 23 iterations.

Dipole moment: (-0.427493, -4.984693, -0.553636) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.932931
Potential:     +336.845033
External:        +0.000000
XC:             -31.463783
Entropy (-ST):   -0.368445
Local:           +6.717636
--------------------------
Free energy:   -146.202490
Extrapolated:  -146.018267

Fermi level: -5.23706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80472    0.22146
  0   207     -5.67693    0.21952
  0   208     -5.55804    0.21360
  0   209     -5.38089    0.17960

  1   206     -5.55932    0.42741
  1   207     -5.30625    0.29617
  1   208     -5.19761    0.17895
  1   209     -5.03801    0.05342



Forces in eV/Ang:
  0 Cu    0.01345    0.00830    0.08038
  1 Cu   -0.00990   -0.03855   -0.16530
  2 Cu    0.00094    0.00549    0.00983
  3 Cu   -0.00221   -0.00132   -0.03884
  4 Cu   -0.06337    0.08603   -0.01167
  5 Cu    0.05120   -0.06030   -0.11335
  6 Cu    0.00591   -0.00075    0.00351
  7 Cu   -0.02396   -0.00117    0.01416
  8 Cu    0.05911   -0.09043    0.00500
  9 Cu   -0.12921    0.09285   -0.07855
 10 Cu    0.00014    0.00396   -0.00858
 11 Cu    0.01406   -0.02079    0.00129
 12 Cu    0.07871   -0.00387    0.02415
 13 Cu   -0.00222    0.11500    0.02535
 14 Cu   -0.00748    0.00226    0.01063
 15 Cu    0.02045    0.01214   -0.02043
 16 Cu    0.03916    0.05349    0.04479
 17 Cu    0.03827   -0.01805    0.05839
 18 Cu   -0.00246    0.00498   -0.01153
 19 Cu   -0.00367    0.01647   -0.05832
 20 Cu    0.00741    0.01595    0.05497
 21 Cu    0.09892    0.06249   -0.09351
 22 Cu    0.00590   -0.01246    0.00687
 23 Cu   -0.02963    0.01047   -0.01054
 24 Cu   -0.09010   -0.01247    0.01184
 25 Cu    0.02082   -0.03764   -0.02931
 26 Cu    0.01331   -0.00997   -0.01712
 27 Cu   -0.02925    0.03910    0.00719
 28 Cu    0.02714   -0.00072    0.06984
 29 Cu   -0.04870   -0.00227   -0.00791
 30 Cu   -0.00642    0.00346    0.00449
 31 Cu   -0.17154    0.14764    0.08876
 32 Cu   -0.06061   -0.05892    0.06090
 33 Cu    0.00245    0.08238   -0.12428
 34 Cu   -0.00831   -0.02256    0.00727
 35 Cu   -0.05220    0.20270   -0.10221
 36 N    -0.00435    0.02472   -0.03024
 37 O     0.09892    0.16165    0.13470
 38 C     0.05185    0.13265   -0.00249
 39 N     0.00124    0.00377   -0.00797

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823710    3.162223   17.950767    ( 0.0000,  0.0000,  0.0000)
  37 O      2.425415    2.075016   20.062041    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621302    2.612981   19.027840    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118246    0.628394   17.436285    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:22:23  -4.97   +inf  -146.018401    2      1      
iter:   2  09:24:02  -6.08  -3.90  -146.018354    2      1      
iter:   3  09:25:41  -6.61  -4.20  -146.018368    2      1      
iter:   4  09:27:20  -5.14  -4.31  -146.018404    2      1      
iter:   5  09:29:00  -6.02  -4.54  -146.018415    2      1      
iter:   6  09:30:39  -6.57  -4.70  -146.018310    2      1      
iter:   7  09:32:18  -6.93  -5.05  -146.018283    2      1      
iter:   8  09:33:56  -7.08  -5.05  -146.018267    2      1      
iter:   9  09:35:35  -7.46  -5.14  -146.018262    2      1      

Converged after 9 iterations.

Dipole moment: (-0.427624, -4.983940, -0.554164) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.091019
Potential:     +336.970238
External:        +0.000000
XC:             -31.445515
Entropy (-ST):   -0.368479
Local:           +6.732273
--------------------------
Free energy:   -146.202502
Extrapolated:  -146.018262

Fermi level: -5.23822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80608    0.22147
  0   207     -5.67830    0.21953
  0   208     -5.55906    0.21359
  0   209     -5.38193    0.17955

  1   206     -5.56051    0.42742
  1   207     -5.30727    0.29603
  1   208     -5.19885    0.17903
  1   209     -5.03920    0.05344



Forces in eV/Ang:
  0 Cu    0.01326    0.00828    0.07803
  1 Cu   -0.00996   -0.03856   -0.16747
  2 Cu   -0.00141    0.00641    0.01124
  3 Cu   -0.00334   -0.00251   -0.03800
  4 Cu   -0.06345    0.08593   -0.01343
  5 Cu    0.05053   -0.05967   -0.11452
  6 Cu    0.00562   -0.00123    0.00428
  7 Cu   -0.02429   -0.00110    0.01496
  8 Cu    0.05904   -0.09054    0.00294
  9 Cu   -0.12861    0.09218   -0.07981
 10 Cu    0.00113    0.00251   -0.00695
 11 Cu    0.01382   -0.02051    0.00256
 12 Cu    0.07888   -0.00388    0.02199
 13 Cu   -0.00118    0.11495    0.02431
 14 Cu   -0.00600    0.00156    0.01066
 15 Cu    0.02042    0.01094   -0.01950
 16 Cu    0.03915    0.05362    0.04247
 17 Cu    0.03877   -0.01760    0.05704
 18 Cu   -0.00445    0.00682   -0.01249
 19 Cu   -0.00612    0.01585   -0.05851
 20 Cu    0.00767    0.01603    0.05306
 21 Cu    0.09863    0.06286   -0.09392
 22 Cu    0.00679   -0.01319    0.00758
 23 Cu   -0.03170    0.01112   -0.01110
 24 Cu   -0.09004   -0.01259    0.01008
 25 Cu    0.01985   -0.03749   -0.03045
 26 Cu    0.01410   -0.00954   -0.01711
 27 Cu   -0.02927    0.04005    0.00685
 28 Cu    0.02723   -0.00076    0.06790
 29 Cu   -0.04851   -0.00252   -0.00842
 30 Cu   -0.00426    0.00270    0.00432
 31 Cu   -0.16867    0.14787    0.08777
 32 Cu   -0.06081   -0.05879    0.05905
 33 Cu    0.00210    0.08186   -0.12582
 34 Cu   -0.01016   -0.02166    0.00739
 35 Cu   -0.05055    0.20522   -0.10372
 36 N    -0.00574    0.01331    0.00125
 37 O     0.09619    0.18517    0.09287
 38 C     0.04994    0.11379    0.03636
 39 N     0.00312    0.00467    0.01232

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823709    3.162165   17.950871    ( 0.0000,  0.0000,  0.0000)
  37 O      2.425372    2.074966   20.061981    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621341    2.613024   19.027754    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118283    0.628405   17.436336    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:41:18  -6.01   +inf  -146.018488    2      1      
iter:   2  09:42:57  -7.11  -4.29  -146.018338    2      1      
iter:   3  09:44:36  -7.54  -4.53  -146.018297    2      1      

Converged after 3 iterations.

Dipole moment: (-0.427914, -4.984130, -0.555281) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.991466
Potential:     +336.872979
External:        +0.000000
XC:             -31.456973
Entropy (-ST):   -0.368406
Local:           +6.741366
--------------------------
Free energy:   -146.202500
Extrapolated:  -146.018297

Fermi level: -5.23806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80566    0.22146
  0   207     -5.67785    0.21952
  0   208     -5.55905    0.21360
  0   209     -5.38172    0.17954

  1   206     -5.56025    0.42740
  1   207     -5.30737    0.29629
  1   208     -5.19865    0.17899
  1   209     -5.03886    0.05335



Forces in eV/Ang:
  0 Cu    0.01364    0.00833    0.08189
  1 Cu   -0.00976   -0.03845   -0.16363
  2 Cu    0.00166    0.00540    0.00975
  3 Cu   -0.00309   -0.00356   -0.04417
  4 Cu   -0.06341    0.08607   -0.01033
  5 Cu    0.05150   -0.06029   -0.11143
  6 Cu    0.00616   -0.00062    0.00306
  7 Cu   -0.02308   -0.00150    0.00872
  8 Cu    0.05904   -0.09042    0.00647
  9 Cu   -0.12925    0.09296   -0.07691
 10 Cu    0.00000    0.00439   -0.00825
 11 Cu    0.01135   -0.01986   -0.00324
 12 Cu    0.07860   -0.00375    0.02564
 13 Cu   -0.00238    0.11505    0.02739
 14 Cu   -0.00795    0.00265    0.01067
 15 Cu    0.02056    0.01334   -0.02504
 16 Cu    0.03920    0.05331    0.04626
 17 Cu    0.03828   -0.01797    0.06038
 18 Cu   -0.00206    0.00526   -0.01228
 19 Cu   -0.00150    0.01720   -0.06122
 20 Cu    0.00736    0.01595    0.05649
 21 Cu    0.09907    0.06236   -0.09118
 22 Cu    0.00654   -0.01278    0.00655
 23 Cu   -0.02806    0.01017   -0.01648
 24 Cu   -0.09019   -0.01239    0.01339
 25 Cu    0.02080   -0.03784   -0.02792
 26 Cu    0.01308   -0.01007   -0.01822
 27 Cu   -0.02893    0.03805    0.00110
 28 Cu    0.02717   -0.00075    0.07125
 29 Cu   -0.04906   -0.00225   -0.00592
 30 Cu   -0.00716    0.00343    0.00430
 31 Cu   -0.17420    0.14931    0.08586
 32 Cu   -0.06051   -0.05895    0.06237
 33 Cu    0.00232    0.08221   -0.12234
 34 Cu   -0.00887   -0.02310    0.00649
 35 Cu   -0.05109    0.20224   -0.10510
 36 N    -0.00216    0.02518   -0.01410
 37 O     0.09483    0.19955    0.06231
 38 C     0.04442    0.10122    0.05998
 39 N     0.00451    0.00731   -0.00259

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823746    3.161965   17.951494    ( 0.0000,  0.0000,  0.0000)
  37 O      2.424740    2.074879   20.061160    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621437    2.613177   19.027432    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118520    0.628521   17.436250    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:53:28  -4.46   +inf  -146.019514    3      1      
iter:   2  09:55:07  -5.68  -3.59  -146.018919    2      1      
iter:   3  09:56:47  -5.06  -3.71  -146.018157    3      1      
iter:   4  09:58:25  -5.80  -4.18  -146.018012    2      1      
iter:   5  10:00:05  -6.19  -4.51  -146.018011    2      1      
iter:   6  10:01:44  -5.94  -4.62  -146.018082    2      1      
iter:   7  10:03:23  -6.46  -4.81  -146.018093    2      1      
iter:   8  10:05:02  -6.69  -4.80  -146.018042    2      1      
iter:   9  10:06:41  -6.92  -5.02  -146.018035    2      1      
iter:  10  10:08:17  -7.66  -5.08  -146.018035    2      1      

Converged after 10 iterations.

Dipole moment: (-0.428527, -4.982106, -0.556305) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.957647
Potential:     +336.850745
External:        +0.000000
XC:             -31.475896
Entropy (-ST):   -0.368495
Local:           +6.749012
--------------------------
Free energy:   -146.202283
Extrapolated:  -146.018035

Fermi level: -5.24048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80864    0.22147
  0   207     -5.68055    0.21953
  0   208     -5.56122    0.21358
  0   209     -5.38434    0.17961

  1   206     -5.56278    0.42742
  1   207     -5.30949    0.29600
  1   208     -5.20110    0.17902
  1   209     -5.04152    0.05347



Forces in eV/Ang:
  0 Cu    0.01311    0.00826    0.07830
  1 Cu   -0.01004   -0.03856   -0.16754
  2 Cu   -0.00162    0.00666    0.01144
  3 Cu   -0.00127   -0.00132   -0.03756
  4 Cu   -0.06344    0.08589   -0.01308
  5 Cu    0.05035   -0.05964   -0.11448
  6 Cu    0.00538   -0.00132    0.00443
  7 Cu   -0.02444   -0.00093    0.01264
  8 Cu    0.05907   -0.09056    0.00339
  9 Cu   -0.12852    0.09209   -0.07969
 10 Cu    0.00119    0.00211   -0.00715
 11 Cu    0.01472   -0.02055    0.00047
 12 Cu    0.07899   -0.00395    0.02227
 13 Cu   -0.00102    0.11494    0.02430
 14 Cu   -0.00565    0.00166    0.01061
 15 Cu    0.02126    0.00927   -0.02271
 16 Cu    0.03916    0.05373    0.04277
 17 Cu    0.03878   -0.01755    0.05695
 18 Cu   -0.00448    0.00696   -0.01199
 19 Cu   -0.00657    0.01642   -0.06170
 20 Cu    0.00764    0.01604    0.05351
 21 Cu    0.09857    0.06294   -0.09423
 22 Cu    0.00684   -0.01322    0.00745
 23 Cu   -0.03274    0.01164   -0.01368
 24 Cu   -0.08998   -0.01257    0.01055
 25 Cu    0.01977   -0.03737   -0.03016
 26 Cu    0.01394   -0.00921   -0.01636
 27 Cu   -0.02908    0.04018    0.00445
 28 Cu    0.02719   -0.00075    0.06833
 29 Cu   -0.04837   -0.00260   -0.00857
 30 Cu   -0.00394    0.00243    0.00474
 31 Cu   -0.16912    0.14936    0.08735
 32 Cu   -0.06082   -0.05882    0.05938
 33 Cu    0.00206    0.08187   -0.12587
 34 Cu   -0.01025   -0.02175    0.00788
 35 Cu   -0.04960    0.20144   -0.10126
 36 N     0.01568    0.06496   -0.07986
 37 O     0.08820    0.18491    0.08748
 38 C     0.02982    0.07055    0.11468
 39 N    -0.00375   -0.00047    0.00549

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823755    3.162142   17.951118    ( 0.0000,  0.0000,  0.0000)
  37 O      2.425001    2.074958   20.061582    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621323    2.612999   19.027775    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118379    0.628453   17.436279    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:15:33  -5.26   +inf  -146.018396    3      1      
iter:   2  10:17:13  -6.32  -4.19  -146.018374    2      1      
iter:   3  10:18:53  -6.51  -4.28  -146.018305    2      1      
iter:   4  10:20:33  -5.91  -4.50  -146.018159    2      1      
iter:   5  10:22:13  -6.43  -4.64  -146.018146    2      1      
iter:   6  10:23:52  -6.99  -4.64  -146.018160    2      1      
iter:   7  10:25:32  -7.27  -4.98  -146.018158    2      1      
iter:   8  10:27:10  -7.06  -5.06  -146.018184    2      1      
iter:   9  10:28:49  -7.49  -5.19  -146.018192    2      1      

Converged after 9 iterations.

Dipole moment: (-0.427819, -4.983194, -0.554842) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.014392
Potential:     +336.905881
External:        +0.000000
XC:             -31.461855
Entropy (-ST):   -0.368427
Local:           +6.736388
--------------------------
Free energy:   -146.202405
Extrapolated:  -146.018192

Fermi level: -5.23853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80640    0.22147
  0   207     -5.67839    0.21952
  0   208     -5.55953    0.21360
  0   209     -5.38245    0.17963

  1   206     -5.56084    0.42742
  1   207     -5.30764    0.29610
  1   208     -5.19909    0.17896
  1   209     -5.03950    0.05344



Forces in eV/Ang:
  0 Cu    0.01353    0.00833    0.07929
  1 Cu   -0.00984   -0.03847   -0.16625
  2 Cu    0.00054    0.00544    0.01032
  3 Cu   -0.00054   -0.00143   -0.03872
  4 Cu   -0.06334    0.08596   -0.01262
  5 Cu    0.05124   -0.06005   -0.11362
  6 Cu    0.00601   -0.00085    0.00311
  7 Cu   -0.02297   -0.00183    0.01286
  8 Cu    0.05900   -0.09043    0.00391
  9 Cu   -0.12902    0.09267   -0.07896
 10 Cu    0.00025    0.00387   -0.00770
 11 Cu    0.01231   -0.01966    0.00047
 12 Cu    0.07862   -0.00373    0.02309
 13 Cu   -0.00197    0.11508    0.02514
 14 Cu   -0.00762    0.00192    0.01036
 15 Cu    0.01972    0.01251   -0.02162
 16 Cu    0.03923    0.05339    0.04370
 17 Cu    0.03845   -0.01784    0.05799
 18 Cu   -0.00318    0.00582   -0.01292
 19 Cu   -0.00418    0.01570   -0.05941
 20 Cu    0.00754    0.01597    0.05400
 21 Cu    0.09897    0.06254   -0.09311
 22 Cu    0.00637   -0.01293    0.00657
 23 Cu   -0.02950    0.01020   -0.01278
 24 Cu   -0.09010   -0.01251    0.01095
 25 Cu    0.02047   -0.03779   -0.02966
 26 Cu    0.01379   -0.00993   -0.01817
 27 Cu   -0.02868    0.03907    0.00503
 28 Cu    0.02707   -0.00071    0.06879
 29 Cu   -0.04888   -0.00231   -0.00791
 30 Cu   -0.00589    0.00349    0.00360
 31 Cu   -0.17189    0.14879    0.08683
 32 Cu   -0.06063   -0.05892    0.06004
 33 Cu    0.00220    0.08209   -0.12478
 34 Cu   -0.00897   -0.02232    0.00662
 35 Cu   -0.05028    0.20141   -0.10170
 36 N    -0.00191    0.03846   -0.05170
 37 O     0.09743    0.18833    0.09688
 38 C     0.04250    0.10100    0.05972
 39 N    -0.00405    0.00391    0.00886

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823747    3.162363   17.950577    ( 0.0000,  0.0000,  0.0000)
  37 O      2.424922    2.074859   20.061947    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621138    2.612803   19.027984    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118211    0.628425   17.436320    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:35:46  -5.22   +inf  -146.018088    2      1      
iter:   2  10:37:27  -6.25  -4.01  -146.018132    2      1      
iter:   3  10:39:06  -6.54  -4.28  -146.018203    2      1      
iter:   4  10:40:46  -5.75  -4.50  -146.018204    2      1      
iter:   5  10:42:26  -6.09  -4.63  -146.018241    2      1      
iter:   6  10:44:06  -6.90  -4.72  -146.018178    2      1      
iter:   7  10:45:47  -7.04  -5.03  -146.018157    2      1      
iter:   8  10:47:26  -7.00  -5.06  -146.018144    2      1      
iter:   9  10:49:03  -7.47  -5.03  -146.018142    2      1      

Converged after 9 iterations.

Dipole moment: (-0.427644, -4.983858, -0.553590) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.127679
Potential:     +336.998305
External:        +0.000000
XC:             -31.438373
Entropy (-ST):   -0.368498
Local:           +6.733854
--------------------------
Free energy:   -146.202391
Extrapolated:  -146.018142

Fermi level: -5.23755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80532    0.22146
  0   207     -5.67770    0.21953
  0   208     -5.55835    0.21359
  0   209     -5.38111    0.17950

  1   206     -5.55982    0.42741
  1   207     -5.30660    0.29603
  1   208     -5.19820    0.17905
  1   209     -5.03852    0.05343



Forces in eV/Ang:
  0 Cu    0.01311    0.00827    0.07762
  1 Cu   -0.01001   -0.03868   -0.16729
  2 Cu   -0.00198    0.00648    0.01146
  3 Cu   -0.00380   -0.00262   -0.03804
  4 Cu   -0.06354    0.08596   -0.01357
  5 Cu    0.05013   -0.05952   -0.11456
  6 Cu    0.00541   -0.00129    0.00468
  7 Cu   -0.02512   -0.00093    0.01553
  8 Cu    0.05916   -0.09063    0.00269
  9 Cu   -0.12845    0.09198   -0.07976
 10 Cu    0.00143    0.00223   -0.00662
 11 Cu    0.01419   -0.02111    0.00322
 12 Cu    0.07903   -0.00401    0.02168
 13 Cu   -0.00091    0.11479    0.02430
 14 Cu   -0.00550    0.00129    0.01104
 15 Cu    0.02107    0.01104   -0.01908
 16 Cu    0.03906    0.05371    0.04207
 17 Cu    0.03889   -0.01757    0.05691
 18 Cu   -0.00482    0.00695   -0.01216
 19 Cu   -0.00570    0.01679   -0.05843
 20 Cu    0.00761    0.01608    0.05275
 21 Cu    0.09837    0.06306   -0.09412
 22 Cu    0.00659   -0.01303    0.00805
 23 Cu   -0.03210    0.01135   -0.01034
 24 Cu   -0.09006   -0.01258    0.00982
 25 Cu    0.01964   -0.03732   -0.03045
 26 Cu    0.01428   -0.00958   -0.01685
 27 Cu   -0.02973    0.04064    0.00757
 28 Cu    0.02742   -0.00081    0.06763
 29 Cu   -0.04825   -0.00257   -0.00834
 30 Cu   -0.00365    0.00257    0.00475
 31 Cu   -0.16813    0.14743    0.08863
 32 Cu   -0.06086   -0.05871    0.05869
 33 Cu    0.00220    0.08184   -0.12584
 34 Cu   -0.01029   -0.02133    0.00767
 35 Cu   -0.05089    0.20557   -0.10322
 36 N    -0.00980   -0.00071    0.01950
 37 O     0.09288    0.18970    0.08745
 38 C     0.05161    0.12719    0.00799
 39 N     0.00170    0.00251    0.01154

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823784    3.162244   17.950890    ( 0.0000,  0.0000,  0.0000)
  37 O      2.424656    2.074876   20.061621    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621159    2.612869   19.027853    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118268    0.628439   17.436321    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:53:07  -5.44   +inf  -146.018482    2      1      
iter:   2  10:54:41  -6.51  -4.20  -146.018301    2      1      
iter:   3  10:56:19  -6.89  -4.41  -146.018197    2      1      
iter:   4  10:57:58  -5.80  -4.58  -146.018093    2      1      
iter:   5  10:59:37  -6.56  -4.78  -146.018089    2      1      
iter:   6  11:01:16  -7.15  -4.84  -146.018100    2      1      
iter:   7  11:02:54  -7.54  -5.05  -146.018106    2      1      

Converged after 7 iterations.

Dipole moment: (-0.427896, -4.983602, -0.554341) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.996720
Potential:     +336.875172
External:        +0.000000
XC:             -31.458414
Entropy (-ST):   -0.368491
Local:           +6.746102
--------------------------
Free energy:   -146.202351
Extrapolated:  -146.018106

Fermi level: -5.23793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80577    0.22147
  0   207     -5.67808    0.21953
  0   208     -5.55866    0.21358
  0   209     -5.38149    0.17950

  1   206     -5.56016    0.42741
  1   207     -5.30702    0.29607
  1   208     -5.19856    0.17903
  1   209     -5.03889    0.05343



Forces in eV/Ang:
  0 Cu    0.01302    0.00828    0.07896
  1 Cu   -0.01007   -0.03864   -0.16685
  2 Cu   -0.00208    0.00671    0.01203
  3 Cu   -0.00276   -0.00238   -0.04020
  4 Cu   -0.06353    0.08598   -0.01212
  5 Cu    0.04999   -0.05951   -0.11379
  6 Cu    0.00520   -0.00145    0.00495
  7 Cu   -0.02463   -0.00103    0.01060
  8 Cu    0.05924   -0.09067    0.00421
  9 Cu   -0.12842    0.09184   -0.07899
 10 Cu    0.00139    0.00191   -0.00644
 11 Cu    0.01506   -0.02019   -0.00109
 12 Cu    0.07909   -0.00405    0.02305
 13 Cu   -0.00076    0.11486    0.02499
 14 Cu   -0.00530    0.00134    0.01092
 15 Cu    0.01967    0.00997   -0.02267
 16 Cu    0.03909    0.05378    0.04333
 17 Cu    0.03894   -0.01749    0.05743
 18 Cu   -0.00490    0.00718   -0.01185
 19 Cu   -0.00615    0.01588   -0.06115
 20 Cu    0.00750    0.01605    0.05433
 21 Cu    0.09837    0.06306   -0.09356
 22 Cu    0.00681   -0.01317    0.00803
 23 Cu   -0.03329    0.01199   -0.01534
 24 Cu   -0.09001   -0.01251    0.01142
 25 Cu    0.01956   -0.03721   -0.02951
 26 Cu    0.01410   -0.00915   -0.01602
 27 Cu   -0.02912    0.04039    0.00276
 28 Cu    0.02736   -0.00079    0.06911
 29 Cu   -0.04817   -0.00265   -0.00773
 30 Cu   -0.00340    0.00239    0.00501
 31 Cu   -0.16870    0.14829    0.08731
 32 Cu   -0.06082   -0.05877    0.06000
 33 Cu    0.00216    0.08176   -0.12527
 34 Cu   -0.01047   -0.02144    0.00827
 35 Cu   -0.05043    0.20559   -0.10453
 36 N    -0.00024    0.01264    0.01329
 37 O     0.08816    0.18346    0.09152
 38 C     0.04779    0.11730    0.02801
 39 N     0.00373    0.00036    0.00400

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824266    3.161469   17.953813    ( 0.0000,  0.0000,  0.0000)
  37 O      2.422128    2.074841   20.059150    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621183    2.613358   19.027055    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118941    0.628432   17.436023    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:10:00  -3.94   +inf  -146.022445    3      1      
iter:   2  11:11:39  -4.86  -3.32  -146.018844    2      1      
iter:   3  11:13:18  -5.29  -3.60  -146.017664    2      1      
iter:   4  11:14:57  -4.88  -3.76  -146.017238    3      1      
iter:   5  11:16:36  -5.13  -3.94  -146.017140    3      1      
iter:   6  11:18:15  -5.66  -3.95  -146.016993    2      1      
iter:   7  11:19:55  -5.78  -4.32  -146.016968    2      1      
iter:   8  11:21:34  -6.07  -4.49  -146.016946    2      1      
iter:   9  11:23:13  -6.83  -4.62  -146.016936    2      1      
iter:  10  11:24:53  -5.96  -4.63  -146.016960    2      1      
iter:  11  11:26:32  -6.64  -4.77  -146.016963    2      1      
iter:  12  11:28:12  -7.05  -4.77  -146.016950    2      1      
iter:  13  11:29:47  -7.70  -4.91  -146.016949    2      1      

Converged after 13 iterations.

Dipole moment: (-0.428203, -4.982433, -0.558975) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.615393
Potential:     +336.579379
External:        +0.000000
XC:             -31.550441
Entropy (-ST):   -0.368481
Local:           +6.753746
--------------------------
Free energy:   -146.201190
Extrapolated:  -146.016949

Fermi level: -5.24317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81197    0.22147
  0   207     -5.68315    0.21953
  0   208     -5.56367    0.21356
  0   209     -5.38758    0.17980

  1   206     -5.56559    0.42744
  1   207     -5.31211    0.29593
  1   208     -5.20365    0.17888
  1   209     -5.04446    0.05358



Forces in eV/Ang:
  0 Cu    0.01287    0.00828    0.07852
  1 Cu   -0.01009   -0.03885   -0.16699
  2 Cu   -0.00228    0.00536    0.01110
  3 Cu    0.00010    0.00036   -0.03350
  4 Cu   -0.06369    0.08611   -0.01289
  5 Cu    0.04973   -0.05950   -0.11426
  6 Cu    0.00521   -0.00117    0.00354
  7 Cu   -0.02431   -0.00176    0.01606
  8 Cu    0.05939   -0.09090    0.00339
  9 Cu   -0.12846    0.09188   -0.07928
 10 Cu    0.00106    0.00252   -0.00738
 11 Cu    0.01532   -0.02014    0.00240
 12 Cu    0.07924   -0.00430    0.02241
 13 Cu   -0.00075    0.11476    0.02461
 14 Cu   -0.00582    0.00022    0.01051
 15 Cu    0.02582    0.00628   -0.02352
 16 Cu    0.03887    0.05389    0.04278
 17 Cu    0.03883   -0.01768    0.05697
 18 Cu   -0.00501    0.00716   -0.01203
 19 Cu   -0.00759    0.01791   -0.06264
 20 Cu    0.00744    0.01612    0.05341
 21 Cu    0.09810    0.06316   -0.09428
 22 Cu    0.00612   -0.01279    0.00691
 23 Cu   -0.03282    0.01216   -0.00996
 24 Cu   -0.09001   -0.01257    0.01051
 25 Cu    0.01958   -0.03696   -0.02937
 26 Cu    0.01446   -0.00964   -0.01624
 27 Cu   -0.02856    0.04059    0.00868
 28 Cu    0.02770   -0.00066    0.06820
 29 Cu   -0.04777   -0.00266   -0.00836
 30 Cu   -0.00319    0.00298    0.00440
 31 Cu   -0.17021    0.15097    0.08928
 32 Cu   -0.06087   -0.05868    0.05908
 33 Cu    0.00254    0.08203   -0.12552
 34 Cu   -0.00940   -0.02040    0.00788
 35 Cu   -0.04753    0.19054   -0.08981
 36 N     0.03642    0.17777   -0.30537
 37 O     0.08828    0.13834    0.19022
 38 C     0.00802    0.02336    0.20617
 39 N    -0.01970   -0.00189    0.00639

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823902    3.162192   17.951226    ( 0.0000,  0.0000,  0.0000)
  37 O      2.424078    2.074795   20.061311    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621076    2.612892   19.027768    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118346    0.628412   17.436295    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:33:50  -4.00   +inf  -146.021591    3      1      
iter:   2  11:35:30  -4.93  -3.32  -146.019356    2      1      
iter:   3  11:37:09  -5.36  -3.62  -146.019066    2      1      
iter:   4  11:38:48  -4.91  -3.82  -146.018259    3      1      
iter:   5  11:40:27  -5.09  -4.00  -146.018201    3      1      
iter:   6  11:42:06  -5.76  -4.01  -146.017999    2      1      
iter:   7  11:43:34  -6.18  -4.36  -146.017997    2      1      
iter:   8  11:44:59  -5.73  -4.38  -146.018062    2      1      
iter:   9  11:46:24  -6.37  -4.57  -146.018071    2      1      
iter:  10  11:47:48  -6.24  -4.57  -146.018009    2      1      
iter:  11  11:49:11  -6.65  -4.75  -146.018007    2      1      
iter:  12  11:50:35  -7.40  -4.81  -146.018005    2      1      

Converged after 12 iterations.

Dipole moment: (-0.427381, -4.983462, -0.554318) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.914128
Potential:     +336.827219
External:        +0.000000
XC:             -31.471464
Entropy (-ST):   -0.368466
Local:           +6.724602
--------------------------
Free energy:   -146.202238
Extrapolated:  -146.018005

Fermi level: -5.23798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80607    0.22147
  0   207     -5.67806    0.21953
  0   208     -5.55878    0.21358
  0   209     -5.38183    0.17960

  1   206     -5.56026    0.42741
  1   207     -5.30704    0.29604
  1   208     -5.19857    0.17899
  1   209     -5.03898    0.05344



Forces in eV/Ang:
  0 Cu    0.01323    0.00833    0.07921
  1 Cu   -0.01004   -0.03877   -0.16634
  2 Cu   -0.00182    0.00580    0.01090
  3 Cu   -0.00012   -0.00165   -0.04041
  4 Cu   -0.06354    0.08610   -0.01204
  5 Cu    0.05004   -0.05956   -0.11357
  6 Cu    0.00527   -0.00114    0.00382
  7 Cu   -0.02418   -0.00201    0.01018
  8 Cu    0.05934   -0.09064    0.00425
  9 Cu   -0.12857    0.09200   -0.07880
 10 Cu    0.00108    0.00258   -0.00674
 11 Cu    0.01318   -0.01911   -0.00075
 12 Cu    0.07899   -0.00408    0.02328
 13 Cu   -0.00101    0.11476    0.02530
 14 Cu   -0.00599    0.00073    0.00992
 15 Cu    0.01835    0.01270   -0.02153
 16 Cu    0.03898    0.05357    0.04350
 17 Cu    0.03893   -0.01766    0.05766
 18 Cu   -0.00485    0.00714   -0.01356
 19 Cu   -0.00472    0.01360   -0.05906
 20 Cu    0.00732    0.01605    0.05429
 21 Cu    0.09833    0.06316   -0.09304
 22 Cu    0.00648   -0.01297    0.00712
 23 Cu   -0.03200    0.01162   -0.01558
 24 Cu   -0.09012   -0.01249    0.01143
 25 Cu    0.01972   -0.03737   -0.02949
 26 Cu    0.01456   -0.00977   -0.01806
 27 Cu   -0.02878    0.04033    0.00231
 28 Cu    0.02747   -0.00084    0.06916
 29 Cu   -0.04817   -0.00249   -0.00754
 30 Cu   -0.00357    0.00314    0.00326
 31 Cu   -0.16980    0.14722    0.08720
 32 Cu   -0.06076   -0.05871    0.06018
 33 Cu    0.00233    0.08195   -0.12481
 34 Cu   -0.00977   -0.02115    0.00707
 35 Cu   -0.04962    0.20305   -0.10265
 36 N    -0.00407    0.03285   -0.04509
 37 O     0.10063    0.18019    0.11534
 38 C     0.04390    0.10957    0.04524
 39 N    -0.00137    0.00266    0.01014

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823915    3.162320   17.950841    ( 0.0000,  0.0000,  0.0000)
  37 O      2.424302    2.074757   20.061452    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621087    2.612835   19.027793    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118295    0.628429   17.436277    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:55:32  -5.58   +inf  -146.018131    2      1      
iter:   2  11:56:58  -6.67  -4.50  -146.018111    2      1      
iter:   3  11:58:23  -6.35  -4.53  -146.018054    2      1      
iter:   4  11:59:48  -6.59  -4.73  -146.018037    2      1      
iter:   5  12:01:13  -6.82  -4.86  -146.018026    2      1      
iter:   6  12:02:39  -7.29  -5.09  -146.018030    2      1      
iter:   7  12:04:05  -7.88  -5.35  -146.018030    2      1      

Converged after 7 iterations.

Dipole moment: (-0.427613, -4.983640, -0.554029) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.999330
Potential:     +336.885996
External:        +0.000000
XC:             -31.457631
Entropy (-ST):   -0.368476
Local:           +6.737173
--------------------------
Free energy:   -146.202268
Extrapolated:  -146.018030

Fermi level: -5.23760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80546    0.22147
  0   207     -5.67762    0.21953
  0   208     -5.55844    0.21359
  0   209     -5.38122    0.17953

  1   206     -5.55984    0.42741
  1   207     -5.30669    0.29608
  1   208     -5.19822    0.17903
  1   209     -5.03856    0.05343



Forces in eV/Ang:
  0 Cu    0.01325    0.00830    0.07914
  1 Cu   -0.01002   -0.03858   -0.16664
  2 Cu   -0.00095    0.00620    0.01059
  3 Cu   -0.00273   -0.00201   -0.03910
  4 Cu   -0.06348    0.08599   -0.01228
  5 Cu    0.05057   -0.05976   -0.11387
  6 Cu    0.00562   -0.00119    0.00361
  7 Cu   -0.02402   -0.00122    0.01332
  8 Cu    0.05911   -0.09060    0.00408
  9 Cu   -0.12866    0.09218   -0.07914
 10 Cu    0.00094    0.00281   -0.00771
 11 Cu    0.01380   -0.02058    0.00099
 12 Cu    0.07890   -0.00390    0.02308
 13 Cu   -0.00132    0.11493    0.02490
 14 Cu   -0.00632    0.00166    0.01032
 15 Cu    0.02049    0.01119   -0.02126
 16 Cu    0.03911    0.05364    0.04356
 17 Cu    0.03866   -0.01763    0.05756
 18 Cu   -0.00419    0.00646   -0.01279
 19 Cu   -0.00510    0.01650   -0.05958
 20 Cu    0.00761    0.01600    0.05422
 21 Cu    0.09860    0.06281   -0.09349
 22 Cu    0.00657   -0.01305    0.00694
 23 Cu   -0.03121    0.01077   -0.01241
 24 Cu   -0.09007   -0.01254    0.01121
 25 Cu    0.01997   -0.03745   -0.02983
 26 Cu    0.01403   -0.00958   -0.01761
 27 Cu   -0.02931    0.04003    0.00530
 28 Cu    0.02729   -0.00075    0.06894
 29 Cu   -0.04842   -0.00249   -0.00792
 30 Cu   -0.00453    0.00286    0.00401
 31 Cu   -0.16996    0.14855    0.08765
 32 Cu   -0.06079   -0.05882    0.06008
 33 Cu    0.00220    0.08195   -0.12515
 34 Cu   -0.00984   -0.02178    0.00679
 35 Cu   -0.05070    0.20368   -0.10319
 36 N    -0.00752    0.01371   -0.00525
 37 O     0.09628    0.18453    0.09698
 38 C     0.04858    0.11828    0.02498
 39 N     0.00041    0.00413    0.00815

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823902    3.162272   17.950858    ( 0.0000,  0.0000,  0.0000)
  37 O      2.424230    2.074754   20.061348    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621048    2.612820   19.027721    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118271    0.628459   17.436273    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:08:07  -6.43   +inf  -146.018057    2      1      
iter:   2  12:09:47  -7.61  -4.64  -146.018045    2      1      
iter:   3  12:11:27  -7.19  -4.75  -146.018015    2      1      
iter:   4  12:13:04  -8.06  -5.12  -146.018014    2      1      

Converged after 4 iterations.

Dipole moment: (-0.428008, -4.983421, -0.554330) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.151421
Potential:     +337.018892
External:        +0.000000
XC:             -31.444169
Entropy (-ST):   -0.368464
Local:           +6.742916
--------------------------
Free energy:   -146.202246
Extrapolated:  -146.018014

Fermi level: -5.23862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80637    0.22146
  0   207     -5.67851    0.21952
  0   208     -5.55963    0.21360
  0   209     -5.38227    0.17954

  1   206     -5.56092    0.42742
  1   207     -5.30767    0.29604
  1   208     -5.19922    0.17901
  1   209     -5.03960    0.05344



Forces in eV/Ang:
  0 Cu    0.01339    0.00827    0.07728
  1 Cu   -0.00982   -0.03859   -0.16727
  2 Cu   -0.00040    0.00587    0.01162
  3 Cu   -0.00296   -0.00270   -0.03928
  4 Cu   -0.06334    0.08587   -0.01454
  5 Cu    0.05086   -0.05984   -0.11447
  6 Cu    0.00565   -0.00092    0.00472
  7 Cu   -0.02394   -0.00147    0.01356
  8 Cu    0.05901   -0.09036    0.00210
  9 Cu   -0.12880    0.09253   -0.07971
 10 Cu    0.00067    0.00304   -0.00631
 11 Cu    0.01330   -0.01999    0.00111
 12 Cu    0.07876   -0.00383    0.02118
 13 Cu   -0.00158    0.11500    0.02434
 14 Cu   -0.00656    0.00176    0.01122
 15 Cu    0.02033    0.01136   -0.02088
 16 Cu    0.03924    0.05346    0.04174
 17 Cu    0.03871   -0.01773    0.05717
 18 Cu   -0.00350    0.00652   -0.01181
 19 Cu   -0.00474    0.01618   -0.05871
 20 Cu    0.00754    0.01606    0.05211
 21 Cu    0.09884    0.06280   -0.09395
 22 Cu    0.00664   -0.01295    0.00803
 23 Cu   -0.03092    0.01127   -0.01230
 24 Cu   -0.09006   -0.01254    0.00916
 25 Cu    0.02010   -0.03772   -0.03043
 26 Cu    0.01366   -0.00976   -0.01658
 27 Cu   -0.02889    0.03934    0.00557
 28 Cu    0.02704   -0.00078    0.06710
 29 Cu   -0.04879   -0.00242   -0.00859
 30 Cu   -0.00518    0.00309    0.00499
 31 Cu   -0.17012    0.14789    0.08832
 32 Cu   -0.06064   -0.05885    0.05827
 33 Cu    0.00211    0.08198   -0.12569
 34 Cu   -0.00957   -0.02222    0.00809
 35 Cu   -0.05082    0.20512   -0.10337
 36 N    -0.00832    0.01364   -0.00173
 37 O     0.08888    0.18310    0.09567
 38 C     0.04483    0.11787    0.02507
 39 N     0.00090    0.00402    0.00920

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823895    3.162140   17.951135    ( 0.0000,  0.0000,  0.0000)
  37 O      2.423645    2.074699   20.061025    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620870    2.612816   19.027580    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118274    0.628504   17.436303    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:25:39  -5.51   +inf  -146.018112    2      1      
iter:   2  12:27:19  -6.51  -4.16  -146.017907    2      1      
iter:   3  12:28:59  -7.01  -4.46  -146.017858    2      1      
iter:   4  12:30:37  -6.56  -4.58  -146.017875    2      1      
iter:   5  12:32:16  -7.10  -4.84  -146.017876    2      1      
iter:   6  12:33:55  -6.85  -4.97  -146.017903    2      1      
iter:   7  12:35:33  -7.54  -5.18  -146.017906    2      1      

Converged after 7 iterations.

Dipole moment: (-0.428105, -4.983015, -0.554540) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.067088
Potential:     +336.945502
External:        +0.000000
XC:             -31.457691
Entropy (-ST):   -0.368439
Local:           +6.745591
--------------------------
Free energy:   -146.202126
Extrapolated:  -146.017906

Fermi level: -5.23844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80637    0.22147
  0   207     -5.67831    0.21952
  0   208     -5.55945    0.21360
  0   209     -5.38226    0.17960

  1   206     -5.56075    0.42742
  1   207     -5.30753    0.29607
  1   208     -5.19903    0.17899
  1   209     -5.03941    0.05343



Forces in eV/Ang:
  0 Cu    0.01355    0.00822    0.07863
  1 Cu   -0.00970   -0.03862   -0.16655
  2 Cu    0.00058    0.00540    0.01108
  3 Cu   -0.00172   -0.00279   -0.03972
  4 Cu   -0.06327    0.08580   -0.01333
  5 Cu    0.05132   -0.06006   -0.11377
  6 Cu    0.00559   -0.00065    0.00383
  7 Cu   -0.02347   -0.00169    0.01203
  8 Cu    0.05884   -0.09020    0.00342
  9 Cu   -0.12907    0.09291   -0.07900
 10 Cu    0.00039    0.00353   -0.00710
 11 Cu    0.01287   -0.01932   -0.00038
 12 Cu    0.07859   -0.00370    0.02244
 13 Cu   -0.00199    0.11506    0.02509
 14 Cu   -0.00697    0.00188    0.01091
 15 Cu    0.01903    0.01138   -0.02225
 16 Cu    0.03939    0.05334    0.04299
 17 Cu    0.03860   -0.01779    0.05791
 18 Cu   -0.00278    0.00621   -0.01192
 19 Cu   -0.00464    0.01601   -0.06151
 20 Cu    0.00759    0.01610    0.05346
 21 Cu    0.09911    0.06266   -0.09333
 22 Cu    0.00651   -0.01271    0.00723
 23 Cu   -0.03050    0.01140   -0.01390
 24 Cu   -0.09005   -0.01256    0.01049
 25 Cu    0.02043   -0.03796   -0.02967
 26 Cu    0.01315   -0.00983   -0.01695
 27 Cu   -0.02872    0.03889    0.00413
 28 Cu    0.02682   -0.00074    0.06834
 29 Cu   -0.04914   -0.00230   -0.00804
 30 Cu   -0.00590    0.00325    0.00470
 31 Cu   -0.17127    0.14899    0.08709
 32 Cu   -0.06054   -0.05892    0.05943
 33 Cu    0.00209    0.08208   -0.12494
 34 Cu   -0.00920   -0.02263    0.00748
 35 Cu   -0.05012    0.20311   -0.10283
 36 N    -0.00123    0.03381   -0.02852
 37 O     0.08312    0.17726    0.10487
 38 C     0.03925    0.10845    0.04474
 39 N     0.00181    0.00125    0.00556

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823911    3.161582   17.952529    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419579    2.074135   20.059300    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619521    2.612677   19.026876    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118316    0.628717   17.436457    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:43:04  -4.10   +inf  -146.017934    3      1      
iter:   2  12:44:43  -5.06  -3.67  -146.017177    2      1      
iter:   3  12:46:23  -5.66  -3.91  -146.016899    2      1      
iter:   4  12:48:04  -5.20  -4.04  -146.016996    3      1      
iter:   5  12:49:45  -5.75  -4.18  -146.017008    2      1      
iter:   6  12:51:25  -6.09  -4.19  -146.016874    2      1      
iter:   7  12:53:05  -6.22  -4.56  -146.016887    2      1      
iter:   8  12:54:45  -6.27  -4.60  -146.016826    2      1      
iter:   9  12:56:25  -6.73  -4.77  -146.016816    2      1      
iter:  10  12:58:06  -6.64  -4.74  -146.016844    2      1      
iter:  11  12:59:46  -6.84  -4.94  -146.016855    2      1      
iter:  12  13:01:25  -7.47  -4.94  -146.016853    2      1      

Converged after 12 iterations.

Dipole moment: (-0.429069, -4.980467, -0.557030) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.857982
Potential:     +336.777107
External:        +0.000000
XC:             -31.501743
Entropy (-ST):   -0.368466
Local:           +6.749999
--------------------------
Free energy:   -146.201086
Extrapolated:  -146.016853

Fermi level: -5.24095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80939    0.22147
  0   207     -5.68074    0.21952
  0   208     -5.56167    0.21358
  0   209     -5.38506    0.17970

  1   206     -5.56325    0.42742
  1   207     -5.30996    0.29600
  1   208     -5.20157    0.17903
  1   209     -5.04206    0.05350



Forces in eV/Ang:
  0 Cu    0.01336    0.00825    0.07916
  1 Cu   -0.00986   -0.03859   -0.16703
  2 Cu   -0.00010    0.00566    0.01093
  3 Cu   -0.00001   -0.00152   -0.03602
  4 Cu   -0.06337    0.08586   -0.01266
  5 Cu    0.05102   -0.05994   -0.11406
  6 Cu    0.00565   -0.00091    0.00358
  7 Cu   -0.02387   -0.00128    0.01435
  8 Cu    0.05893   -0.09041    0.00394
  9 Cu   -0.12889    0.09264   -0.07936
 10 Cu    0.00057    0.00336   -0.00743
 11 Cu    0.01338   -0.02013    0.00199
 12 Cu    0.07877   -0.00382    0.02291
 13 Cu   -0.00166    0.11502    0.02463
 14 Cu   -0.00678    0.00181    0.01099
 15 Cu    0.01889    0.01077   -0.02038
 16 Cu    0.03926    0.05353    0.04352
 17 Cu    0.03856   -0.01771    0.05743
 18 Cu   -0.00330    0.00630   -0.01167
 19 Cu   -0.00554    0.01721   -0.06414
 20 Cu    0.00767    0.01610    0.05400
 21 Cu    0.09890    0.06268   -0.09378
 22 Cu    0.00654   -0.01289    0.00705
 23 Cu   -0.03071    0.01124   -0.01168
 24 Cu   -0.09003   -0.01261    0.01099
 25 Cu    0.02026   -0.03771   -0.02981
 26 Cu    0.01352   -0.00966   -0.01689
 27 Cu   -0.02894    0.03927    0.00696
 28 Cu    0.02702   -0.00069    0.06879
 29 Cu   -0.04879   -0.00243   -0.00839
 30 Cu   -0.00543    0.00296    0.00476
 31 Cu   -0.17185    0.15100    0.08954
 32 Cu   -0.06070   -0.05887    0.05994
 33 Cu    0.00214    0.08206   -0.12535
 34 Cu   -0.00943   -0.02215    0.00732
 35 Cu   -0.04857    0.19512   -0.09558
 36 N     0.02738    0.11704   -0.18213
 37 O     0.11419    0.16755    0.14847
 38 C     0.02760    0.06342    0.14402
 39 N    -0.00295   -0.00636    0.00192

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823927    3.162096   17.951259    ( 0.0000,  0.0000,  0.0000)
  37 O      2.423019    2.074575   20.060741    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620654    2.612770   19.027470    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118283    0.628537   17.436329    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:05:54  -4.25   +inf  -146.017940    3      1      
iter:   2  13:07:34  -5.20  -3.75  -146.017895    2      1      
iter:   3  13:09:16  -5.81  -4.02  -146.017972    2      1      
iter:   4  13:10:57  -5.49  -4.22  -146.017776    3      1      
iter:   5  13:12:39  -5.97  -4.37  -146.017775    2      1      
iter:   6  13:14:20  -6.65  -4.36  -146.017753    2      1      
iter:   7  13:16:01  -6.38  -4.64  -146.017736    2      1      
iter:   8  13:17:43  -6.54  -4.67  -146.017745    2      1      
iter:   9  13:19:24  -6.49  -4.79  -146.017761    2      1      
iter:  10  13:21:04  -7.07  -4.82  -146.017748    2      1      
iter:  11  13:22:43  -7.21  -4.97  -146.017753    2      1      
iter:  12  13:24:22  -7.43  -5.06  -146.017758    2      1      

Converged after 12 iterations.

Dipole moment: (-0.427984, -4.982382, -0.554766) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.845694
Potential:     +336.757412
External:        +0.000000
XC:             -31.482154
Entropy (-ST):   -0.368457
Local:           +6.736906
--------------------------
Free energy:   -146.201987
Extrapolated:  -146.017758

Fermi level: -5.23824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80623    0.22147
  0   207     -5.67822    0.21953
  0   208     -5.55912    0.21359
  0   209     -5.38204    0.17959

  1   206     -5.56051    0.42741
  1   207     -5.30734    0.29608
  1   208     -5.19886    0.17902
  1   209     -5.03921    0.05343



Forces in eV/Ang:
  0 Cu    0.01331    0.00835    0.07938
  1 Cu   -0.00991   -0.03851   -0.16598
  2 Cu   -0.00090    0.00618    0.01135
  3 Cu   -0.00089   -0.00168   -0.04058
  4 Cu   -0.06345    0.08602   -0.01195
  5 Cu    0.05052   -0.05975   -0.11322
  6 Cu    0.00554   -0.00117    0.00429
  7 Cu   -0.02368   -0.00160    0.00999
  8 Cu    0.05917   -0.09058    0.00440
  9 Cu   -0.12867    0.09216   -0.07849
 10 Cu    0.00091    0.00282   -0.00663
 11 Cu    0.01345   -0.01962   -0.00208
 12 Cu    0.07886   -0.00389    0.02344
 13 Cu   -0.00132    0.11499    0.02562
 14 Cu   -0.00642    0.00165    0.01070
 15 Cu    0.01834    0.01247   -0.02258
 16 Cu    0.03913    0.05355    0.04382
 17 Cu    0.03873   -0.01771    0.05822
 18 Cu   -0.00410    0.00647   -0.01240
 19 Cu   -0.00479    0.01498   -0.05964
 20 Cu    0.00747    0.01598    0.05452
 21 Cu    0.09858    0.06281   -0.09275
 22 Cu    0.00656   -0.01311    0.00763
 23 Cu   -0.03136    0.01104   -0.01569
 24 Cu   -0.09009   -0.01247    0.01154
 25 Cu    0.01994   -0.03741   -0.02927
 26 Cu    0.01404   -0.00948   -0.01715
 27 Cu   -0.02878    0.03969    0.00186
 28 Cu    0.02726   -0.00078    0.06931
 29 Cu   -0.04849   -0.00251   -0.00721
 30 Cu   -0.00453    0.00295    0.00444
 31 Cu   -0.17066    0.14808    0.08598
 32 Cu   -0.06073   -0.05885    0.06032
 33 Cu    0.00222    0.08186   -0.12451
 34 Cu   -0.00970   -0.02187    0.00774
 35 Cu   -0.05017    0.20247   -0.10302
 36 N    -0.00266    0.03950   -0.04738
 37 O     0.09642    0.17722    0.11710
 38 C     0.03653    0.10555    0.05254
 39 N     0.00170    0.00180    0.00508

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823888    3.162171   17.951008    ( 0.0000,  0.0000,  0.0000)
  37 O      2.423770    2.074654   20.060973    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620846    2.612796   19.027520    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118318    0.628533   17.436256    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:28:47  -5.46   +inf  -146.017842    2      1      
iter:   2  13:30:28  -6.39  -4.08  -146.017871    2      1      
iter:   3  13:32:08  -6.87  -4.48  -146.017908    2      1      
iter:   4  13:33:49  -6.61  -4.58  -146.017878    2      1      
iter:   5  13:35:30  -7.28  -4.88  -146.017886    2      1      
iter:   6  13:37:11  -7.24  -4.95  -146.017892    1      1      
iter:   7  13:38:48  -7.36  -5.29  -146.017888    2      1      
iter:   8  13:40:23  -7.42  -5.21  -146.017887    2      1      

Converged after 8 iterations.

Dipole moment: (-0.428279, -4.982638, -0.554397) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.011207
Potential:     +336.900786
External:        +0.000000
XC:             -31.462757
Entropy (-ST):   -0.368467
Local:           +6.739525
--------------------------
Free energy:   -146.202121
Extrapolated:  -146.017887

Fermi level: -5.23809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80605    0.22147
  0   207     -5.67805    0.21953
  0   208     -5.55895    0.21359
  0   209     -5.38181    0.17956

  1   206     -5.56035    0.42741
  1   207     -5.30717    0.29607
  1   208     -5.19872    0.17903
  1   209     -5.03907    0.05344



Forces in eV/Ang:
  0 Cu    0.01335    0.00824    0.07925
  1 Cu   -0.00993   -0.03858   -0.16661
  2 Cu   -0.00061    0.00602    0.01062
  3 Cu   -0.00224   -0.00208   -0.03882
  4 Cu   -0.06341    0.08591   -0.01238
  5 Cu    0.05083   -0.05983   -0.11379
  6 Cu    0.00566   -0.00105    0.00369
  7 Cu   -0.02401   -0.00123    0.01327
  8 Cu    0.05897   -0.09046    0.00410
  9 Cu   -0.12879    0.09244   -0.07907
 10 Cu    0.00072    0.00295   -0.00769
 11 Cu    0.01357   -0.02037    0.00096
 12 Cu    0.07879   -0.00383    0.02313
 13 Cu   -0.00150    0.11495    0.02501
 14 Cu   -0.00648    0.00178    0.01031
 15 Cu    0.02026    0.01120   -0.02130
 16 Cu    0.03924    0.05355    0.04366
 17 Cu    0.03864   -0.01764    0.05774
 18 Cu   -0.00379    0.00648   -0.01268
 19 Cu   -0.00513    0.01688   -0.06053
 20 Cu    0.00765    0.01604    0.05420
 21 Cu    0.09882    0.06277   -0.09335
 22 Cu    0.00669   -0.01303    0.00689
 23 Cu   -0.03098    0.01090   -0.01248
 24 Cu   -0.09005   -0.01258    0.01121
 25 Cu    0.02013   -0.03769   -0.02971
 26 Cu    0.01382   -0.00966   -0.01748
 27 Cu   -0.02910    0.03972    0.00535
 28 Cu    0.02712   -0.00072    0.06900
 29 Cu   -0.04871   -0.00241   -0.00791
 30 Cu   -0.00496    0.00298    0.00400
 31 Cu   -0.17022    0.14872    0.08746
 32 Cu   -0.06072   -0.05885    0.06017
 33 Cu    0.00209    0.08200   -0.12502
 34 Cu   -0.00971   -0.02204    0.00691
 35 Cu   -0.05059    0.20267   -0.10261
 36 N    -0.00233    0.03243   -0.03425
 37 O     0.10386    0.18057    0.11266
 38 C     0.04892    0.11149    0.04355
 39 N     0.00063    0.00083    0.00855

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823906    3.162249   17.950741    ( 0.0000,  0.0000,  0.0000)
  37 O      2.424459    2.074529   20.061069    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621160    2.612730   19.027489    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118346    0.628493   17.436237    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:44:26  -5.66   +inf  -146.017950    2      1      
iter:   2  13:46:06  -6.62  -4.70  -146.017961    2      1      
iter:   3  13:47:47  -7.17  -4.80  -146.017967    2      1      
iter:   4  13:49:27  -6.77  -4.98  -146.017960    2      1      
iter:   5  13:51:08  -7.23  -5.00  -146.017958    2      1      
iter:   6  13:52:46  -7.90  -5.08  -146.017954    2      1      

Converged after 6 iterations.

Dipole moment: (-0.428145, -4.982971, -0.554019) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.069644
Potential:     +336.951836
External:        +0.000000
XC:             -31.454169
Entropy (-ST):   -0.368463
Local:           +6.738254
--------------------------
Free energy:   -146.202185
Extrapolated:  -146.017954

Fermi level: -5.23772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80565    0.22147
  0   207     -5.67767    0.21953
  0   208     -5.55860    0.21359
  0   209     -5.38140    0.17955

  1   206     -5.55998    0.42741
  1   207     -5.30681    0.29607
  1   208     -5.19835    0.17903
  1   209     -5.03868    0.05343



Forces in eV/Ang:
  0 Cu    0.01337    0.00820    0.07921
  1 Cu   -0.00993   -0.03857   -0.16688
  2 Cu   -0.00052    0.00608    0.01050
  3 Cu   -0.00259   -0.00214   -0.03872
  4 Cu   -0.06339    0.08587   -0.01246
  5 Cu    0.05094   -0.05984   -0.11406
  6 Cu    0.00571   -0.00109    0.00365
  7 Cu   -0.02383   -0.00122    0.01361
  8 Cu    0.05889   -0.09040    0.00405
  9 Cu   -0.12881    0.09250   -0.07934
 10 Cu    0.00067    0.00296   -0.00781
 11 Cu    0.01357   -0.02039    0.00126
 12 Cu    0.07876   -0.00379    0.02310
 13 Cu   -0.00155    0.11495    0.02474
 14 Cu   -0.00659    0.00187    0.01009
 15 Cu    0.02086    0.01100   -0.02124
 16 Cu    0.03930    0.05354    0.04364
 17 Cu    0.03862   -0.01763    0.05751
 18 Cu   -0.00377    0.00640   -0.01289
 19 Cu   -0.00529    0.01701   -0.06001
 20 Cu    0.00771    0.01606    0.05413
 21 Cu    0.09891    0.06276   -0.09362
 22 Cu    0.00671   -0.01303    0.00682
 23 Cu   -0.03097    0.01072   -0.01220
 24 Cu   -0.09002   -0.01262    0.01115
 25 Cu    0.02017   -0.03780   -0.03002
 26 Cu    0.01385   -0.00967   -0.01764
 27 Cu   -0.02902    0.03968    0.00550
 28 Cu    0.02704   -0.00071    0.06897
 29 Cu   -0.04880   -0.00239   -0.00819
 30 Cu   -0.00501    0.00301    0.00375
 31 Cu   -0.16976    0.14844    0.08698
 32 Cu   -0.06070   -0.05884    0.06020
 33 Cu    0.00203    0.08202   -0.12530
 34 Cu   -0.00969   -0.02212    0.00684
 35 Cu   -0.05081    0.20375   -0.10347
 36 N    -0.00282    0.02108   -0.01656
 37 O     0.10594    0.18112    0.10404
 38 C     0.05465    0.11162    0.03446
 39 N     0.00012    0.00175    0.01213

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824114    3.162439   17.950012    ( 0.0000,  0.0000,  0.0000)
  37 O      2.426571    2.074080   20.061052    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622439    2.612515   19.027192    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118413    0.628374   17.436384    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:58:46  -4.68   +inf  -146.018127    2      1      
iter:   2  14:00:25  -5.65  -4.46  -146.018123    1      1      
iter:   3  14:02:05  -6.18  -4.49  -146.018110    2      1      
iter:   4  14:03:45  -6.58  -4.67  -146.018117    2      1      
iter:   5  14:05:26  -7.29  -4.80  -146.018112    2      1      
iter:   6  14:07:07  -6.54  -4.81  -146.018085    2      1      
iter:   7  14:08:47  -7.20  -4.94  -146.018087    2      1      
iter:   8  14:10:27  -7.27  -5.08  -146.018097    2      1      
iter:   9  14:12:07  -7.62  -5.12  -146.018093    2      1      

Converged after 9 iterations.

Dipole moment: (-0.427266, -4.984089, -0.553761) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.096353
Potential:     +336.969768
External:        +0.000000
XC:             -31.445058
Entropy (-ST):   -0.368445
Local:           +6.737772
--------------------------
Free energy:   -146.202316
Extrapolated:  -146.018093

Fermi level: -5.23740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80521    0.22146
  0   207     -5.67736    0.21953
  0   208     -5.55831    0.21359
  0   209     -5.38092    0.17949

  1   206     -5.55965    0.42741
  1   207     -5.30652    0.29611
  1   208     -5.19802    0.17903
  1   209     -5.03829    0.05339



Forces in eV/Ang:
  0 Cu    0.01333    0.00824    0.07923
  1 Cu   -0.00995   -0.03854   -0.16665
  2 Cu   -0.00044    0.00605    0.01068
  3 Cu   -0.00155   -0.00074   -0.03826
  4 Cu   -0.06341    0.08592   -0.01236
  5 Cu    0.05081   -0.05983   -0.11390
  6 Cu    0.00574   -0.00119    0.00350
  7 Cu   -0.02272   -0.00154    0.01355
  8 Cu    0.05895   -0.09048    0.00409
  9 Cu   -0.12879    0.09238   -0.07918
 10 Cu    0.00070    0.00314   -0.00766
 11 Cu    0.01408   -0.01987    0.00068
 12 Cu    0.07878   -0.00381    0.02317
 13 Cu   -0.00150    0.11498    0.02491
 14 Cu   -0.00681    0.00162    0.00989
 15 Cu    0.02064    0.01118   -0.02172
 16 Cu    0.03924    0.05357    0.04370
 17 Cu    0.03861   -0.01767    0.05767
 18 Cu   -0.00402    0.00628   -0.01335
 19 Cu   -0.00641    0.01556   -0.05759
 20 Cu    0.00767    0.01601    0.05415
 21 Cu    0.09882    0.06275   -0.09349
 22 Cu    0.00655   -0.01298    0.00660
 23 Cu   -0.03088    0.01022   -0.01173
 24 Cu   -0.09002   -0.01258    0.01115
 25 Cu    0.02013   -0.03767   -0.02988
 26 Cu    0.01394   -0.00962   -0.01790
 27 Cu   -0.02872    0.03954    0.00511
 28 Cu    0.02711   -0.00070    0.06903
 29 Cu   -0.04867   -0.00242   -0.00801
 30 Cu   -0.00475    0.00307    0.00303
 31 Cu   -0.16834    0.14686    0.08434
 32 Cu   -0.06072   -0.05885    0.06020
 33 Cu    0.00210    0.08200   -0.12517
 34 Cu   -0.00956   -0.02200    0.00665
 35 Cu   -0.05227    0.20774   -0.10608
 36 N    -0.01603    0.00153    0.02657
 37 O     0.10251    0.20490    0.07847
 38 C     0.04783    0.11730    0.02756
 39 N    -0.00327    0.00665    0.00825

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823982    3.162323   17.950476    ( 0.0000,  0.0000,  0.0000)
  37 O      2.425451    2.074389   20.060986    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621785    2.612631   19.027329    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118332    0.628439   17.436325    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:21:45  -5.15   +inf  -146.018399    2      1      
iter:   2  14:23:25  -6.11  -4.06  -146.018107    2      1      
iter:   3  14:25:05  -6.61  -4.40  -146.018010    2      1      
iter:   4  14:26:46  -6.49  -4.58  -146.018033    2      1      
iter:   5  14:28:27  -6.96  -4.85  -146.018036    2      1      
iter:   6  14:30:07  -7.32  -4.85  -146.018045    2      1      
iter:   7  14:31:47  -7.41  -5.06  -146.018045    2      1      

Converged after 7 iterations.

Dipole moment: (-0.427586, -4.983455, -0.553642) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.043542
Potential:     +336.920267
External:        +0.000000
XC:             -31.455538
Entropy (-ST):   -0.368427
Local:           +6.744983
--------------------------
Free energy:   -146.202259
Extrapolated:  -146.018045

Fermi level: -5.23723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80517    0.22147
  0   207     -5.67716    0.21953
  0   208     -5.55818    0.21360
  0   209     -5.38097    0.17957

  1   206     -5.55950    0.42741
  1   207     -5.30634    0.29609
  1   208     -5.19783    0.17900
  1   209     -5.03815    0.05341



Forces in eV/Ang:
  0 Cu    0.01335    0.00825    0.07964
  1 Cu   -0.00994   -0.03850   -0.16687
  2 Cu   -0.00004    0.00617    0.01053
  3 Cu   -0.00059   -0.00130   -0.03963
  4 Cu   -0.06330    0.08585   -0.01203
  5 Cu    0.05096   -0.05993   -0.11389
  6 Cu    0.00573   -0.00111    0.00342
  7 Cu   -0.02359   -0.00148    0.01089
  8 Cu    0.05894   -0.09037    0.00454
  9 Cu   -0.12885    0.09248   -0.07916
 10 Cu    0.00060    0.00321   -0.00792
 11 Cu    0.01380   -0.01974   -0.00092
 12 Cu    0.07872   -0.00378    0.02353
 13 Cu   -0.00162    0.11503    0.02474
 14 Cu   -0.00695    0.00193    0.01002
 15 Cu    0.01893    0.01141   -0.02263
 16 Cu    0.03931    0.05354    0.04408
 17 Cu    0.03855   -0.01769    0.05752
 18 Cu   -0.00365    0.00609   -0.01292
 19 Cu   -0.00536    0.01424   -0.06156
 20 Cu    0.00762    0.01600    0.05465
 21 Cu    0.09894    0.06268   -0.09366
 22 Cu    0.00652   -0.01301    0.00649
 23 Cu   -0.03172    0.01123   -0.01557
 24 Cu   -0.08997   -0.01256    0.01160
 25 Cu    0.02026   -0.03772   -0.02971
 26 Cu    0.01359   -0.00942   -0.01741
 27 Cu   -0.02910    0.03981    0.00300
 28 Cu    0.02692   -0.00069    0.06943
 29 Cu   -0.04873   -0.00241   -0.00831
 30 Cu   -0.00516    0.00295    0.00363
 31 Cu   -0.17016    0.14842    0.08647
 32 Cu   -0.06066   -0.05893    0.06059
 33 Cu    0.00205    0.08204   -0.12536
 34 Cu   -0.00946   -0.02233    0.00682
 35 Cu   -0.05038    0.20563   -0.10646
 36 N    -0.00836    0.01618    0.00747
 37 O     0.07898    0.19507    0.09387
 38 C     0.03809    0.11803    0.03056
 39 N    -0.00170    0.00319    0.00644

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823832    3.162202   17.951467    ( 0.0000,  0.0000,  0.0000)
  37 O      2.422573    2.075117   20.060898    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620174    2.613009   19.027598    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118230    0.628556   17.436106    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:41:18  -4.40   +inf  -146.018604    3      1      
iter:   2  14:42:55  -5.35  -3.80  -146.017977    2      1      
iter:   3  14:44:32  -5.96  -4.11  -146.017804    2      1      
iter:   4  14:46:11  -5.71  -4.23  -146.017877    3      1      
iter:   5  14:47:48  -6.21  -4.43  -146.017879    2      1      
iter:   6  14:49:27  -6.58  -4.45  -146.017846    2      1      
iter:   7  14:51:06  -6.63  -4.74  -146.017843    2      1      
iter:   8  14:52:45  -6.93  -4.88  -146.017813    2      1      
iter:   9  14:54:24  -7.63  -5.00  -146.017811    2      1      

Converged after 9 iterations.

Dipole moment: (-0.428348, -4.982665, -0.554428) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.956139
Potential:     +336.848991
External:        +0.000000
XC:             -31.473554
Entropy (-ST):   -0.368501
Local:           +6.747142
--------------------------
Free energy:   -146.202061
Extrapolated:  -146.017811

Fermi level: -5.23848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80660    0.22147
  0   207     -5.67861    0.21953
  0   208     -5.55930    0.21359
  0   209     -5.38225    0.17958

  1   206     -5.56077    0.42742
  1   207     -5.30750    0.29601
  1   208     -5.19915    0.17907
  1   209     -5.03949    0.05345



Forces in eV/Ang:
  0 Cu    0.01320    0.00834    0.07756
  1 Cu   -0.00994   -0.03860   -0.16739
  2 Cu   -0.00153    0.00671    0.01205
  3 Cu   -0.00478   -0.00446   -0.04078
  4 Cu   -0.06346    0.08595   -0.01403
  5 Cu    0.05037   -0.05963   -0.11442
  6 Cu    0.00538   -0.00109    0.00551
  7 Cu   -0.02601   -0.00057    0.01215
  8 Cu    0.05925   -0.09054    0.00257
  9 Cu   -0.12850    0.09217   -0.07975
 10 Cu    0.00119    0.00196   -0.00610
 11 Cu    0.01364   -0.02118    0.00044
 12 Cu    0.07900   -0.00397    0.02148
 13 Cu   -0.00110    0.11487    0.02430
 14 Cu   -0.00533    0.00220    0.01218
 15 Cu    0.02171    0.01013   -0.02216
 16 Cu    0.03907    0.05363    0.04198
 17 Cu    0.03880   -0.01759    0.05711
 18 Cu   -0.00391    0.00704   -0.01032
 19 Cu   -0.00471    0.01779   -0.06464
 20 Cu    0.00748    0.01607    0.05271
 21 Cu    0.09849    0.06292   -0.09394
 22 Cu    0.00713   -0.01331    0.00904
 23 Cu   -0.03192    0.01226   -0.01458
 24 Cu   -0.09011   -0.01247    0.00971
 25 Cu    0.01976   -0.03735   -0.03035
 26 Cu    0.01362   -0.00936   -0.01535
 27 Cu   -0.02977    0.04002    0.00462
 28 Cu    0.02730   -0.00091    0.06748
 29 Cu   -0.04839   -0.00261   -0.00854
 30 Cu   -0.00461    0.00237    0.00696
 31 Cu   -0.17044    0.15014    0.08959
 32 Cu   -0.06081   -0.05879    0.05855
 33 Cu    0.00214    0.08182   -0.12568
 34 Cu   -0.01056   -0.02213    0.00877
 35 Cu   -0.04901    0.20157   -0.10259
 36 N     0.00381    0.04455   -0.05123
 37 O     0.06995    0.17097    0.12333
 38 C     0.03490    0.11328    0.04713
 39 N     0.00442   -0.00071    0.00641

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823916    3.162306   17.951059    ( 0.0000,  0.0000,  0.0000)
  37 O      2.423457    2.074906   20.060955    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620712    2.612952   19.027484    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118291    0.628507   17.436163    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:02:44  -5.12   +inf  -146.018178    2      1      
iter:   2  15:04:21  -6.17  -4.07  -146.018139    2      1      
iter:   3  15:05:59  -6.72  -4.30  -146.018105    2      1      
iter:   4  15:07:37  -5.92  -4.38  -146.017914    2      1      
iter:   5  15:09:15  -6.72  -4.84  -146.017919    2      1      
iter:   6  15:10:52  -7.21  -4.97  -146.017916    2      1      
iter:   7  15:12:30  -7.23  -5.01  -146.017904    2      1      
iter:   8  15:14:08  -7.42  -5.06  -146.017908    2      1      

Converged after 8 iterations.

Dipole moment: (-0.428004, -4.982815, -0.554454) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.976118
Potential:     +336.871226
External:        +0.000000
XC:             -31.467645
Entropy (-ST):   -0.368478
Local:           +6.738869
--------------------------
Free energy:   -146.202147
Extrapolated:  -146.017908

Fermi level: -5.23834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80634    0.22147
  0   207     -5.67838    0.21953
  0   208     -5.55921    0.21359
  0   209     -5.38206    0.17956

  1   206     -5.56063    0.42742
  1   207     -5.30738    0.29602
  1   208     -5.19899    0.17905
  1   209     -5.03933    0.05344



Forces in eV/Ang:
  0 Cu    0.01326    0.00837    0.07793
  1 Cu   -0.00994   -0.03860   -0.16703
  2 Cu   -0.00124    0.00622    0.01150
  3 Cu   -0.00328   -0.00271   -0.03955
  4 Cu   -0.06348    0.08602   -0.01345
  5 Cu    0.05037   -0.05965   -0.11420
  6 Cu    0.00542   -0.00112    0.00452
  7 Cu   -0.02403   -0.00123    0.01284
  8 Cu    0.05924   -0.09063    0.00293
  9 Cu   -0.12860    0.09214   -0.07942
 10 Cu    0.00104    0.00247   -0.00651
 11 Cu    0.01375   -0.02031    0.00021
 12 Cu    0.07893   -0.00395    0.02196
 13 Cu   -0.00118    0.11491    0.02471
 14 Cu   -0.00595    0.00158    0.01110
 15 Cu    0.02050    0.01104   -0.02182
 16 Cu    0.03906    0.05359    0.04240
 17 Cu    0.03877   -0.01768    0.05736
 18 Cu   -0.00421    0.00686   -0.01201
 19 Cu   -0.00549    0.01710   -0.05977
 20 Cu    0.00746    0.01601    0.05306
 21 Cu    0.09847    0.06293   -0.09361
 22 Cu    0.00669   -0.01310    0.00784
 23 Cu   -0.03135    0.01104   -0.01272
 24 Cu   -0.09011   -0.01247    0.01009
 25 Cu    0.01982   -0.03738   -0.03013
 26 Cu    0.01396   -0.00950   -0.01678
 27 Cu   -0.02905    0.03977    0.00458
 28 Cu    0.02736   -0.00082    0.06786
 29 Cu   -0.04837   -0.00254   -0.00814
 30 Cu   -0.00428    0.00280    0.00485
 31 Cu   -0.16957    0.14844    0.08631
 32 Cu   -0.06079   -0.05881    0.05897
 33 Cu    0.00224    0.08190   -0.12539
 34 Cu   -0.01003   -0.02183    0.00794
 35 Cu   -0.05067    0.20324   -0.10247
 36 N    -0.00282    0.03072   -0.03485
 37 O     0.09656    0.17580    0.10992
 38 C     0.04523    0.11073    0.04607
 39 N     0.00240    0.00235    0.01230

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823907    3.162332   17.950640    ( 0.0000,  0.0000,  0.0000)
  37 O      2.424537    2.074664   20.061036    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621233    2.612863   19.027427    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118342    0.628489   17.436293    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:19:46  -5.22   +inf  -146.018030    2      1      
iter:   2  15:21:24  -6.19  -4.28  -146.018063    2      1      
iter:   3  15:23:02  -6.75  -4.50  -146.018072    2      1      
iter:   4  15:24:40  -6.41  -4.66  -146.017999    2      1      
iter:   5  15:26:17  -6.96  -4.80  -146.017994    2      1      
iter:   6  15:27:56  -7.26  -4.81  -146.017990    2      1      
iter:   7  15:29:31  -7.40  -5.12  -146.017986    2      1      

Converged after 7 iterations.

Dipole moment: (-0.427929, -4.983169, -0.554406) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.044144
Potential:     +336.928585
External:        +0.000000
XC:             -31.456125
Entropy (-ST):   -0.368497
Local:           +6.737945
--------------------------
Free energy:   -146.202235
Extrapolated:  -146.017986

Fermi level: -5.23815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80607    0.22147
  0   207     -5.67825    0.21953
  0   208     -5.55887    0.21358
  0   209     -5.38165    0.17948

  1   206     -5.56038    0.42741
  1   207     -5.30722    0.29606
  1   208     -5.19883    0.17908
  1   209     -5.03911    0.05343



Forces in eV/Ang:
  0 Cu    0.01320    0.00838    0.07838
  1 Cu   -0.01000   -0.03867   -0.16647
  2 Cu   -0.00172    0.00642    0.01137
  3 Cu   -0.00422   -0.00273   -0.03841
  4 Cu   -0.06357    0.08607   -0.01303
  5 Cu    0.05018   -0.05960   -0.11379
  6 Cu    0.00564   -0.00124    0.00456
  7 Cu   -0.02434   -0.00089    0.01481
  8 Cu    0.05931   -0.09071    0.00336
  9 Cu   -0.12851    0.09206   -0.07907
 10 Cu    0.00119    0.00235   -0.00690
 11 Cu    0.01429   -0.02089    0.00234
 12 Cu    0.07901   -0.00401    0.02237
 13 Cu   -0.00104    0.11478    0.02511
 14 Cu   -0.00584    0.00140    0.01063
 15 Cu    0.02247    0.00993   -0.02081
 16 Cu    0.03897    0.05365    0.04281
 17 Cu    0.03877   -0.01765    0.05776
 18 Cu   -0.00479    0.00704   -0.01207
 19 Cu   -0.00619    0.01848   -0.05974
 20 Cu    0.00747    0.01600    0.05346
 21 Cu    0.09829    0.06302   -0.09324
 22 Cu    0.00689   -0.01329    0.00786
 23 Cu   -0.03142    0.01093   -0.01070
 24 Cu   -0.09013   -0.01245    0.01051
 25 Cu    0.01973   -0.03727   -0.02974
 26 Cu    0.01435   -0.00967   -0.01702
 27 Cu   -0.02913    0.03984    0.00685
 28 Cu    0.02754   -0.00086    0.06828
 29 Cu   -0.04820   -0.00259   -0.00771
 30 Cu   -0.00395    0.00278    0.00454
 31 Cu   -0.16821    0.14795    0.08745
 32 Cu   -0.06086   -0.05875    0.05940
 33 Cu    0.00230    0.08192   -0.12491
 34 Cu   -0.01037   -0.02145    0.00766
 35 Cu   -0.05135    0.20510   -0.10330
 36 N    -0.00341    0.01890   -0.01432
 37 O     0.10784    0.18312    0.09932
 38 C     0.05322    0.11182    0.03704
 39 N    -0.00011    0.00162    0.01173

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824037    3.162216   17.950927    ( 0.0000,  0.0000,  0.0000)
  37 O      2.424748    2.074744   20.060666    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621475    2.612815   19.027293    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118277    0.628451   17.436303    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:34:11  -5.42   +inf  -146.018347    2      1      
iter:   2  15:35:48  -6.53  -4.27  -146.018200    2      1      
iter:   3  15:37:26  -6.56  -4.37  -146.018038    2      1      
iter:   4  15:39:04  -6.36  -4.61  -146.017997    2      1      
iter:   5  15:40:42  -6.57  -4.82  -146.017975    2      1      
iter:   6  15:42:20  -6.78  -4.87  -146.017974    2      1      
iter:   7  15:43:57  -7.51  -5.09  -146.017980    2      1      

Converged after 7 iterations.

Dipole moment: (-0.427648, -4.983352, -0.554447) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.926235
Potential:     +336.821085
External:        +0.000000
XC:             -31.476577
Entropy (-ST):   -0.368474
Local:           +6.747984
--------------------------
Free energy:   -146.202217
Extrapolated:  -146.017980

Fermi level: -5.23817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80624    0.22147
  0   207     -5.67827    0.21953
  0   208     -5.55894    0.21358
  0   209     -5.38181    0.17953

  1   206     -5.56042    0.42741
  1   207     -5.30723    0.29605
  1   208     -5.19883    0.17907
  1   209     -5.03913    0.05343



Forces in eV/Ang:
  0 Cu    0.01318    0.00844    0.07873
  1 Cu   -0.01001   -0.03862   -0.16675
  2 Cu   -0.00138    0.00662    0.01178
  3 Cu   -0.00264   -0.00235   -0.04037
  4 Cu   -0.06347    0.08606   -0.01263
  5 Cu    0.05013   -0.05966   -0.11376
  6 Cu    0.00550   -0.00121    0.00472
  7 Cu   -0.02386   -0.00108    0.01012
  8 Cu    0.05941   -0.09066    0.00385
  9 Cu   -0.12852    0.09204   -0.07902
 10 Cu    0.00120    0.00226   -0.00673
 11 Cu    0.01462   -0.02000   -0.00156
 12 Cu    0.07900   -0.00401    0.02276
 13 Cu   -0.00104    0.11484    0.02498
 14 Cu   -0.00584    0.00153    0.01080
 15 Cu    0.01983    0.01002   -0.02366
 16 Cu    0.03900    0.05364    0.04315
 17 Cu    0.03878   -0.01770    0.05764
 18 Cu   -0.00458    0.00703   -0.01158
 19 Cu   -0.00617    0.01603   -0.06212
 20 Cu    0.00732    0.01595    0.05399
 21 Cu    0.09831    0.06301   -0.09333
 22 Cu    0.00694   -0.01332    0.00800
 23 Cu   -0.03223    0.01172   -0.01590
 24 Cu   -0.09010   -0.01236    0.01099
 25 Cu    0.01976   -0.03718   -0.02953
 26 Cu    0.01390   -0.00933   -0.01626
 27 Cu   -0.02907    0.03949    0.00206
 28 Cu    0.02736   -0.00088    0.06873
 29 Cu   -0.04814   -0.00262   -0.00799
 30 Cu   -0.00406    0.00261    0.00481
 31 Cu   -0.16925    0.14898    0.08598
 32 Cu   -0.06080   -0.05886    0.05976
 33 Cu    0.00230    0.08193   -0.12509
 34 Cu   -0.01044   -0.02184    0.00813
 35 Cu   -0.05040    0.20410   -0.10404
 36 N     0.00382    0.03523   -0.03166
 37 O     0.09085    0.17568    0.11193
 38 C     0.04517    0.10622    0.04726
 39 N     0.00003    0.00078    0.00555

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824135    3.162263   17.950992    ( 0.0000,  0.0000,  0.0000)
  37 O      2.424618    2.074813   20.060633    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621500    2.612837   19.027270    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118236    0.628431   17.436267    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:50:05  -5.66   +inf  -146.018199    2      1      
iter:   2  15:51:43  -6.90  -4.58  -146.018135    2      1      
iter:   3  15:53:24  -6.71  -4.67  -146.018028    2      1      
iter:   4  15:54:59  -6.72  -4.93  -146.018002    2      1      
iter:   5  15:56:35  -7.07  -5.09  -146.017991    2      1      
iter:   6  15:58:10  -7.11  -5.18  -146.017980    2      1      
iter:   7  15:59:46  -7.36  -5.32  -146.017977    2      1      
iter:   8  16:01:20  -8.22  -5.49  -146.017983    2      1      

Converged after 8 iterations.

Dipole moment: (-0.427648, -4.983532, -0.554353) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.943986
Potential:     +336.843890
External:        +0.000000
XC:             -31.475192
Entropy (-ST):   -0.368458
Local:           +6.741534
--------------------------
Free energy:   -146.202212
Extrapolated:  -146.017983

Fermi level: -5.23810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80617    0.22147
  0   207     -5.67811    0.21953
  0   208     -5.55896    0.21359
  0   209     -5.38182    0.17956

  1   206     -5.56038    0.42741
  1   207     -5.30716    0.29605
  1   208     -5.19875    0.17906
  1   209     -5.03906    0.05343



Forces in eV/Ang:
  0 Cu    0.01330    0.00830    0.07882
  1 Cu   -0.00993   -0.03855   -0.16670
  2 Cu   -0.00072    0.00612    0.01083
  3 Cu   -0.00316   -0.00258   -0.03952
  4 Cu   -0.06344    0.08595   -0.01273
  5 Cu    0.05066   -0.05977   -0.11388
  6 Cu    0.00562   -0.00111    0.00380
  7 Cu   -0.02390   -0.00119    0.01333
  8 Cu    0.05907   -0.09054    0.00374
  9 Cu   -0.12871    0.09231   -0.07918
 10 Cu    0.00085    0.00288   -0.00739
 11 Cu    0.01372   -0.02032    0.00086
 12 Cu    0.07885   -0.00387    0.02276
 13 Cu   -0.00139    0.11497    0.02490
 14 Cu   -0.00642    0.00174    0.01056
 15 Cu    0.02011    0.01132   -0.02122
 16 Cu    0.03916    0.05359    0.04327
 17 Cu    0.03866   -0.01769    0.05764
 18 Cu   -0.00394    0.00646   -0.01240
 19 Cu   -0.00558    0.01599   -0.06063
 20 Cu    0.00760    0.01601    0.05383
 21 Cu    0.09867    0.06279   -0.09347
 22 Cu    0.00661   -0.01304    0.00708
 23 Cu   -0.03117    0.01092   -0.01257
 24 Cu   -0.09006   -0.01254    0.01082
 25 Cu    0.02002   -0.03752   -0.02981
 26 Cu    0.01384   -0.00956   -0.01731
 27 Cu   -0.02922    0.03978    0.00534
 28 Cu    0.02721   -0.00075    0.06865
 29 Cu   -0.04857   -0.00248   -0.00802
 30 Cu   -0.00478    0.00287    0.00420
 31 Cu   -0.16975    0.14862    0.08686
 32 Cu   -0.06076   -0.05885    0.05974
 33 Cu    0.00217    0.08196   -0.12516
 34 Cu   -0.00975   -0.02199    0.00715
 35 Cu   -0.05039    0.20304   -0.10281
 36 N    -0.00170    0.03902   -0.04642
 37 O     0.08702    0.17250    0.12378
 38 C     0.04312    0.11046    0.04562
 39 N     0.00304    0.00428    0.00911

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.835120    3.167844   17.957832    ( 0.0000,  0.0000,  0.0000)
  37 O      2.409198    2.082637   20.057228    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623966    2.615480   19.024623    ( 0.0000,  0.0000,  0.0000)
  39 N      1.113667    0.626354   17.432251    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:05:18  -2.77   +inf  -146.029568    3      1      
iter:   2  16:06:56  -3.66  -3.04  -146.018082    2      1      
iter:   3  16:08:34  -4.23  -3.32  -146.015161    3      1      
iter:   4  16:10:11  -4.35  -3.49  -146.014398    3      1      
iter:   5  16:11:49  -4.98  -3.62  -146.014397    2      1      
iter:   6  16:13:27  -5.20  -3.63  -146.013866    2      1      
iter:   7  16:15:06  -4.72  -3.86  -146.013967    3      1      
iter:   8  16:16:45  -5.54  -3.93  -146.013742    2      1      
iter:   9  16:18:23  -5.02  -3.99  -146.013622    3      1      
iter:  10  16:20:01  -5.83  -4.25  -146.013641    2      1      
iter:  11  16:21:40  -6.35  -4.27  -146.013575    2      1      
iter:  12  16:23:19  -5.84  -4.30  -146.013527    2      1      
iter:  13  16:24:57  -6.06  -4.37  -146.013529    2      1      
iter:  14  16:26:35  -6.31  -4.46  -146.013559    2      1      
iter:  15  16:28:13  -6.59  -4.52  -146.013583    2      1      
iter:  16  16:29:52  -6.15  -4.59  -146.013535    2      1      
iter:  17  16:31:31  -6.78  -4.81  -146.013535    2      1      
iter:  18  16:33:09  -7.29  -4.82  -146.013532    2      1      
iter:  19  16:34:48  -7.91  -4.84  -146.013531    2      1      

Converged after 19 iterations.

Dipole moment: (-0.419919, -4.999113, -0.564698) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.008711
Potential:     +336.073401
External:        +0.000000
XC:             -31.641837
Entropy (-ST):   -0.368286
Local:           +6.747759
--------------------------
Free energy:   -146.197674
Extrapolated:  -146.013531

Fermi level: -5.24928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82279    0.22151
  0   207     -5.68987    0.21954
  0   208     -5.57004    0.21358
  0   209     -5.39389    0.17986

  1   206     -5.57224    0.42753
  1   207     -5.31725    0.29497
  1   208     -5.21073    0.17991
  1   209     -5.05094    0.05376



Forces in eV/Ang:
  0 Cu    0.01324    0.00826    0.07819
  1 Cu   -0.00984   -0.03882   -0.16753
  2 Cu   -0.00282    0.00327    0.00958
  3 Cu   -0.07336   -0.04119   -0.09341
  4 Cu   -0.06344    0.08608   -0.01368
  5 Cu    0.05072   -0.05958   -0.11434
  6 Cu    0.00401   -0.00155    0.00296
  7 Cu   -0.02412   -0.00263    0.01414
  8 Cu    0.05925   -0.09062    0.00259
  9 Cu   -0.12865    0.09241   -0.07983
 10 Cu   -0.00133    0.00310   -0.00622
 11 Cu    0.01398   -0.01902   -0.00038
 12 Cu    0.07896   -0.00422    0.02151
 13 Cu   -0.00106    0.11517    0.02393
 14 Cu   -0.00638    0.00095    0.00920
 15 Cu    0.01466    0.01403   -0.01980
 16 Cu    0.03904    0.05383    0.04214
 17 Cu    0.03886   -0.01758    0.05640
 18 Cu   -0.00315    0.00736   -0.01291
 19 Cu   -0.00316    0.01514   -0.06635
 20 Cu    0.00772    0.01616    0.05233
 21 Cu    0.09884    0.06285   -0.09397
 22 Cu    0.00671   -0.01232    0.00597
 23 Cu   -0.03043    0.01008   -0.01134
 24 Cu   -0.09003   -0.01284    0.00976
 25 Cu    0.01973   -0.03759   -0.03073
 26 Cu    0.01468   -0.00983   -0.01709
 27 Cu   -0.02501    0.03977    0.00515
 28 Cu    0.02723   -0.00055    0.06746
 29 Cu   -0.04856   -0.00271   -0.00901
 30 Cu   -0.00390    0.00419    0.00391
 31 Cu   -0.17265    0.15588    0.09218
 32 Cu   -0.06095   -0.05889    0.05858
 33 Cu    0.00221    0.08198   -0.12598
 34 Cu   -0.00845   -0.02097    0.00734
 35 Cu   -0.04677    0.18435   -0.09044
 36 N    -0.03618    0.14667   -0.52150
 37 O     0.22765    0.14994    0.14999
 38 C    -0.07451   -0.02942    0.41803
 39 N     0.18035    0.08247    0.11229

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824281    3.162357   17.950973    ( 0.0000,  0.0000,  0.0000)
  37 O      2.424436    2.074935   20.060718    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621460    2.612877   19.027288    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118214    0.628435   17.436183    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:46:50  -2.77   +inf  -146.031376    3      1      
iter:   2  16:48:28  -3.66  -3.03  -146.022172    2      1      
iter:   3  16:50:07  -4.22  -3.30  -146.020569    3      1      
iter:   4  16:51:46  -4.30  -3.47  -146.018935    3      1      
iter:   5  16:53:24  -4.77  -3.62  -146.018940    2      1      
iter:   6  16:55:03  -4.97  -3.62  -146.018109    2      1      
iter:   7  16:56:42  -4.84  -3.91  -146.018151    3      1      
iter:   8  16:58:21  -5.11  -3.92  -146.018087    2      1      
iter:   9  17:00:00  -5.20  -4.14  -146.018375    2      1      
iter:  10  17:01:38  -5.71  -4.19  -146.018036    2      1      
iter:  11  17:03:16  -5.59  -4.32  -146.018036    2      1      
iter:  12  17:04:55  -6.07  -4.40  -146.018055    2      1      
iter:  13  17:06:33  -6.61  -4.48  -146.018043    2      1      
iter:  14  17:08:12  -6.47  -4.56  -146.018014    2      1      
iter:  15  17:09:50  -6.20  -4.60  -146.018037    2      1      
iter:  16  17:11:28  -6.59  -4.58  -146.018046    2      1      
iter:  17  17:13:07  -6.94  -4.64  -146.018013    2      1      
iter:  18  17:14:46  -6.95  -4.86  -146.018005    2      1      
iter:  19  17:16:24  -7.00  -4.87  -146.018007    2      1      
iter:  20  17:18:02  -7.93  -4.98  -146.018006    2      1      

Converged after 20 iterations.

Dipole moment: (-0.427498, -4.983530, -0.554319) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.024578
Potential:     +336.915503
External:        +0.000000
XC:             -31.464834
Entropy (-ST):   -0.368455
Local:           +6.740131
--------------------------
Free energy:   -146.202234
Extrapolated:  -146.018006

Fermi level: -5.23825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80635    0.22147
  0   207     -5.67823    0.21953
  0   208     -5.55917    0.21360
  0   209     -5.38198    0.17956

  1   206     -5.56056    0.42742
  1   207     -5.30729    0.29602
  1   208     -5.19892    0.17907
  1   209     -5.03924    0.05344



Forces in eV/Ang:
  0 Cu    0.01328    0.00832    0.07874
  1 Cu   -0.01000   -0.03863   -0.16698
  2 Cu   -0.00077    0.00670    0.01015
  3 Cu   -0.00297   -0.00102   -0.03975
  4 Cu   -0.06336    0.08591   -0.01291
  5 Cu    0.05068   -0.05995   -0.11415
  6 Cu    0.00549   -0.00094    0.00475
  7 Cu   -0.02337    0.00002    0.01283
  8 Cu    0.05907   -0.09049    0.00359
  9 Cu   -0.12889    0.09246   -0.07941
 10 Cu    0.00128    0.00237   -0.00821
 11 Cu    0.01569   -0.02127    0.00001
 12 Cu    0.07889   -0.00385    0.02262
 13 Cu   -0.00155    0.11491    0.02451
 14 Cu   -0.00600    0.00258    0.01227
 15 Cu    0.02241    0.01258   -0.02057
 16 Cu    0.03919    0.05365    0.04320
 17 Cu    0.03854   -0.01778    0.05731
 18 Cu   -0.00325    0.00615   -0.00996
 19 Cu   -0.00426    0.01779   -0.06034
 20 Cu    0.00762    0.01599    0.05372
 21 Cu    0.09874    0.06278   -0.09395
 22 Cu    0.00656   -0.01300    0.00802
 23 Cu   -0.02962    0.01047   -0.01134
 24 Cu   -0.09008   -0.01253    0.01060
 25 Cu    0.02024   -0.03752   -0.02996
 26 Cu    0.01354   -0.00951   -0.01636
 27 Cu   -0.03180    0.03908    0.00560
 28 Cu    0.02710   -0.00078    0.06850
 29 Cu   -0.04844   -0.00243   -0.00837
 30 Cu   -0.00538    0.00243    0.00505
 31 Cu   -0.17184    0.14707    0.08774
 32 Cu   -0.06078   -0.05892    0.05959
 33 Cu    0.00227    0.08215   -0.12534
 34 Cu   -0.01014   -0.02240    0.00739
 35 Cu   -0.05363    0.20164   -0.10379
 36 N     0.00301    0.03089   -0.02938
 37 O     0.08012    0.17296    0.11911
 38 C     0.04271    0.11432    0.04377
 39 N     0.00366    0.00615    0.00775

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824371    3.162381   17.951019    ( 0.0000,  0.0000,  0.0000)
  37 O      2.424155    2.075027   20.060825    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621334    2.612955   19.027343    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118232    0.628500   17.436062    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:25:34  -5.96   +inf  -146.018049    2      1      
iter:   2  17:27:11  -7.05  -4.57  -146.018034    2      1      
iter:   3  17:28:50  -6.91  -4.64  -146.018016    2      1      
iter:   4  17:30:26  -7.61  -4.91  -146.018021    2      1      

Converged after 4 iterations.

Dipole moment: (-0.428151, -4.982994, -0.553918) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.867227
Potential:     +336.774461
External:        +0.000000
XC:             -31.480518
Entropy (-ST):   -0.368440
Local:           +6.739482
--------------------------
Free energy:   -146.202242
Extrapolated:  -146.018021

Fermi level: -5.23741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80558    0.22147
  0   207     -5.67753    0.21953
  0   208     -5.55828    0.21359
  0   209     -5.38123    0.17959

  1   206     -5.55973    0.42742
  1   207     -5.30647    0.29605
  1   208     -5.19801    0.17900
  1   209     -5.03840    0.05344



Forces in eV/Ang:
  0 Cu    0.01331    0.00826    0.07918
  1 Cu   -0.00980   -0.03840   -0.16607
  2 Cu   -0.00101    0.00500    0.01165
  3 Cu   -0.00262   -0.00366   -0.04084
  4 Cu   -0.06349    0.08605   -0.01227
  5 Cu    0.05074   -0.05958   -0.11329
  6 Cu    0.00519   -0.00132    0.00297
  7 Cu   -0.02430   -0.00301    0.01162
  8 Cu    0.05915   -0.09059    0.00420
  9 Cu   -0.12843    0.09221   -0.07856
 10 Cu   -0.00005    0.00314   -0.00620
 11 Cu    0.01193   -0.01883   -0.00051
 12 Cu    0.07885   -0.00390    0.02315
 13 Cu   -0.00131    0.11503    0.02550
 14 Cu   -0.00704    0.00059    0.00857
 15 Cu    0.01634    0.00993   -0.02358
 16 Cu    0.03920    0.05358    0.04357
 17 Cu    0.03877   -0.01762    0.05804
 18 Cu   -0.00449    0.00689   -0.01507
 19 Cu   -0.00764    0.01295   -0.06245
 20 Cu    0.00752    0.01603    0.05427
 21 Cu    0.09857    0.06275   -0.09277
 22 Cu    0.00651   -0.01302    0.00580
 23 Cu   -0.03366    0.01160   -0.01575
 24 Cu   -0.09005   -0.01256    0.01146
 25 Cu    0.01981   -0.03750   -0.02921
 26 Cu    0.01456   -0.00947   -0.01788
 27 Cu   -0.02550    0.04084    0.00294
 28 Cu    0.02721   -0.00073    0.06915
 29 Cu   -0.04871   -0.00254   -0.00746
 30 Cu   -0.00370    0.00378    0.00368
 31 Cu   -0.16743    0.15058    0.08643
 32 Cu   -0.06075   -0.05884    0.06027
 33 Cu    0.00201    0.08168   -0.12467
 34 Cu   -0.00868   -0.02118    0.00752
 35 Cu   -0.04615    0.20610   -0.10349
 36 N    -0.01187    0.03417   -0.03421
 37 O     0.08649    0.17659    0.11757
 38 C     0.03889    0.11540    0.04510
 39 N     0.00483    0.00339    0.00917

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824237    3.162373   17.951006    ( 0.0000,  0.0000,  0.0000)
  37 O      2.423939    2.075018   20.061064    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621072    2.613072   19.027515    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118338    0.628594   17.435944    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:40:46  -5.40   +inf  -146.018074    2      1      
iter:   2  17:42:24  -6.52  -4.20  -146.018089    2      1      
iter:   3  17:44:03  -6.95  -4.41  -146.018086    2      1      
iter:   4  17:45:42  -5.96  -4.53  -146.018015    2      1      
iter:   5  17:47:21  -6.76  -4.79  -146.018021    2      1      
iter:   6  17:48:56  -6.95  -4.88  -146.018017    2      1      
iter:   7  17:50:32  -7.64  -5.19  -146.018016    2      1      

Converged after 7 iterations.

Dipole moment: (-0.428715, -4.982131, -0.554197) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.975662
Potential:     +336.870413
External:        +0.000000
XC:             -31.466765
Entropy (-ST):   -0.368478
Local:           +6.738237
--------------------------
Free energy:   -146.202255
Extrapolated:  -146.018016

Fermi level: -5.23809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80618    0.22147
  0   207     -5.67820    0.21953
  0   208     -5.55896    0.21359
  0   209     -5.38185    0.17957

  1   206     -5.56040    0.42742
  1   207     -5.30711    0.29601
  1   208     -5.19869    0.17901
  1   209     -5.03913    0.05347



Forces in eV/Ang:
  0 Cu    0.01328    0.00828    0.07854
  1 Cu   -0.01017   -0.03877   -0.16747
  2 Cu   -0.00184    0.00579    0.01081
  3 Cu   -0.00358   -0.00289   -0.03861
  4 Cu   -0.06338    0.08600   -0.01309
  5 Cu    0.05043   -0.05986   -0.11468
  6 Cu    0.00488   -0.00128    0.00425
  7 Cu   -0.02468   -0.00128    0.01386
  8 Cu    0.05916   -0.09051    0.00339
  9 Cu   -0.12889    0.09225   -0.07981
 10 Cu    0.00019    0.00201   -0.00758
 11 Cu    0.01359   -0.02072    0.00127
 12 Cu    0.07891   -0.00391    0.02234
 13 Cu   -0.00129    0.11491    0.02410
 14 Cu   -0.00565    0.00209    0.01075
 15 Cu    0.02241    0.01058   -0.02103
 16 Cu    0.03917    0.05364    0.04277
 17 Cu    0.03877   -0.01760    0.05684
 18 Cu   -0.00362    0.00696   -0.01163
 19 Cu   -0.00546    0.01919   -0.06130
 20 Cu    0.00761    0.01603    0.05333
 21 Cu    0.09873    0.06292   -0.09419
 22 Cu    0.00698   -0.01305    0.00759
 23 Cu   -0.03080    0.01115   -0.01178
 24 Cu   -0.09010   -0.01263    0.01050
 25 Cu    0.02015   -0.03751   -0.03024
 26 Cu    0.01418   -0.00939   -0.01667
 27 Cu   -0.02879    0.03995    0.00617
 28 Cu    0.02713   -0.00080    0.06824
 29 Cu   -0.04840   -0.00234   -0.00848
 30 Cu   -0.00437    0.00299    0.00495
 31 Cu   -0.16932    0.14825    0.08800
 32 Cu   -0.06085   -0.05883    0.05941
 33 Cu    0.00231    0.08206   -0.12556
 34 Cu   -0.00935   -0.02175    0.00766
 35 Cu   -0.05094    0.20358   -0.10300
 36 N    -0.01189    0.03146   -0.02940
 37 O     0.08847    0.17815    0.10972
 38 C     0.04057    0.11411    0.04335
 39 N     0.00150   -0.00117    0.01559

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.821365    3.162177   17.949844    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421162    2.074384   20.066100    ( 0.0000,  0.0000,  0.0000)
  38 C      2.616677    2.615098   19.030754    ( 0.0000,  0.0000,  0.0000)
  39 N      1.120204    0.630011   17.434539    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:50  -3.50   +inf  -146.025040    3      1      
iter:   2  18:00:28  -4.44  -3.22  -146.021525    2      1      
iter:   3  18:02:06  -4.99  -3.46  -146.020454    3      1      
iter:   4  18:03:44  -4.41  -3.58  -146.017942    3      1      
iter:   5  18:05:23  -4.92  -3.77  -146.017721    3      1      
iter:   6  18:06:54  -5.27  -3.79  -146.017441    3      1      
iter:   7  18:08:26  -5.48  -4.11  -146.017375    3      1      
iter:   8  18:09:57  -5.59  -4.22  -146.017523    2      1      
iter:   9  18:11:28  -6.26  -4.33  -146.017535    2      1      
iter:  10  18:12:59  -5.81  -4.32  -146.017352    2      1      
iter:  11  18:14:31  -6.04  -4.54  -146.017348    2      1      
iter:  12  18:16:02  -6.72  -4.57  -146.017321    2      1      
iter:  13  18:17:33  -6.77  -4.65  -146.017326    2      1      
iter:  14  18:19:04  -7.10  -4.85  -146.017342    2      1      
iter:  15  18:20:31  -7.27  -4.77  -146.017344    2      1      
iter:  16  18:21:55  -6.99  -4.83  -146.017361    2      1      
iter:  17  18:23:19  -7.63  -5.08  -146.017361    2      1      

Converged after 17 iterations.

Dipole moment: (-0.435984, -4.969348, -0.553781) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.651007
Potential:     +337.414944
External:        +0.000000
XC:             -31.331799
Entropy (-ST):   -0.368586
Local:           +6.734794
--------------------------
Free energy:   -146.201654
Extrapolated:  -146.017361

Fermi level: -5.23765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80437    0.22146
  0   207     -5.67730    0.21952
  0   208     -5.55882    0.21362
  0   209     -5.38155    0.17962

  1   206     -5.55986    0.42740
  1   207     -5.30680    0.29614
  1   208     -5.19787    0.17861
  1   209     -5.03897    0.05360



Forces in eV/Ang:
  0 Cu    0.01322    0.00829    0.07887
  1 Cu   -0.00989   -0.03845   -0.16641
  2 Cu    0.00012    0.00676    0.01122
  3 Cu    0.00642    0.00225   -0.03359
  4 Cu   -0.06342    0.08592   -0.01258
  5 Cu    0.05085   -0.05992   -0.11379
  6 Cu    0.00653   -0.00088    0.00466
  7 Cu   -0.02340   -0.00129    0.01008
  8 Cu    0.05901   -0.09056    0.00381
  9 Cu   -0.12882    0.09243   -0.07911
 10 Cu    0.00143    0.00328   -0.00728
 11 Cu    0.01385   -0.02013   -0.00103
 12 Cu    0.07887   -0.00386    0.02299
 13 Cu   -0.00168    0.11496    0.02521
 14 Cu   -0.00693    0.00173    0.01057
 15 Cu    0.03351    0.00457   -0.03134
 16 Cu    0.03916    0.05354    0.04347
 17 Cu    0.03856   -0.01783    0.05779
 18 Cu   -0.00426    0.00607   -0.01229
 19 Cu   -0.00504    0.03244   -0.06937
 20 Cu    0.00742    0.01598    0.05418
 21 Cu    0.09875    0.06276   -0.09339
 22 Cu    0.00630   -0.01327    0.00801
 23 Cu   -0.03129    0.01152   -0.01550
 24 Cu   -0.09003   -0.01241    0.01106
 25 Cu    0.02023   -0.03765   -0.02968
 26 Cu    0.01375   -0.00977   -0.01700
 27 Cu   -0.02897    0.03890    0.00269
 28 Cu    0.02723   -0.00069    0.06878
 29 Cu   -0.04867   -0.00237   -0.00797
 30 Cu   -0.00526    0.00271    0.00429
 31 Cu   -0.17110    0.14734    0.08947
 32 Cu   -0.06054   -0.05886    0.05991
 33 Cu    0.00215    0.08202   -0.12509
 34 Cu   -0.00990   -0.02209    0.00809
 35 Cu   -0.05215    0.21073   -0.10799
 36 N     0.00048   -0.07491    0.21280
 37 O     0.13618    0.30376   -0.10971
 38 C     0.07007    0.09203    0.01112
 39 N    -0.05015   -0.04673    0.02848

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823983    3.162374   17.950975    ( 0.0000,  0.0000,  0.0000)
  37 O      2.423593    2.075042   20.061422    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620676    2.613269   19.027809    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118470    0.628648   17.435878    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:28:13  -3.57   +inf  -146.027092    3      1      
iter:   2  18:29:39  -4.51  -3.21  -146.021536    2      1      
iter:   3  18:31:04  -5.06  -3.47  -146.019898    3      1      
iter:   4  18:32:30  -4.42  -3.58  -146.018834    3      1      
iter:   5  18:33:55  -5.00  -3.78  -146.018599    3      1      
iter:   6  18:35:20  -5.32  -3.82  -146.018179    3      1      
iter:   7  18:36:45  -5.51  -4.12  -146.018102    2      1      
iter:   8  18:38:10  -5.78  -4.29  -146.018040    2      1      
iter:   9  18:39:35  -6.46  -4.35  -146.018026    2      1      
iter:  10  18:41:01  -5.87  -4.34  -146.018051    2      1      
iter:  11  18:42:26  -6.16  -4.56  -146.018070    2      1      
iter:  12  18:43:51  -7.17  -4.61  -146.018057    2      1      
iter:  13  18:45:16  -6.36  -4.65  -146.018061    2      1      
iter:  14  18:46:42  -6.95  -4.87  -146.018066    2      1      
iter:  15  18:48:05  -7.90  -4.93  -146.018057    2      1      

Converged after 15 iterations.

Dipole moment: (-0.428481, -4.981725, -0.554028) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.894305
Potential:     +336.781116
External:        +0.000000
XC:             -31.472037
Entropy (-ST):   -0.368451
Local:           +6.751394
--------------------------
Free energy:   -146.202283
Extrapolated:  -146.018057

Fermi level: -5.23758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80549    0.22147
  0   207     -5.67740    0.21952
  0   208     -5.55863    0.21361
  0   209     -5.38153    0.17964

  1   206     -5.55988    0.42742
  1   207     -5.30664    0.29604
  1   208     -5.19815    0.17897
  1   209     -5.03862    0.05347



Forces in eV/Ang:
  0 Cu    0.01330    0.00834    0.07889
  1 Cu   -0.00982   -0.03856   -0.16656
  2 Cu    0.00055    0.00581    0.00946
  3 Cu   -0.00185   -0.00171   -0.04055
  4 Cu   -0.06350    0.08591   -0.01290
  5 Cu    0.05082   -0.05988   -0.11380
  6 Cu    0.00599   -0.00074    0.00210
  7 Cu   -0.02317   -0.00121    0.01447
  8 Cu    0.05905   -0.09058    0.00358
  9 Cu   -0.12885    0.09248   -0.07905
 10 Cu    0.00071    0.00374   -0.00836
 11 Cu    0.01463   -0.01944   -0.00010
 12 Cu    0.07882   -0.00389    0.02280
 13 Cu   -0.00163    0.11503    0.02493
 14 Cu   -0.00761    0.00146    0.01032
 15 Cu    0.02019    0.01278   -0.02125
 16 Cu    0.03913    0.05354    0.04343
 17 Cu    0.03849   -0.01789    0.05778
 18 Cu   -0.00360    0.00582   -0.01356
 19 Cu   -0.00381    0.01598   -0.05947
 20 Cu    0.00756    0.01604    0.05379
 21 Cu    0.09872    0.06269   -0.09361
 22 Cu    0.00594   -0.01299    0.00523
 23 Cu   -0.03115    0.01076   -0.01096
 24 Cu   -0.09006   -0.01246    0.01055
 25 Cu    0.02018   -0.03752   -0.02955
 26 Cu    0.01360   -0.00965   -0.01826
 27 Cu   -0.02993    0.03968    0.00667
 28 Cu    0.02730   -0.00069    0.06846
 29 Cu   -0.04853   -0.00251   -0.00830
 30 Cu   -0.00536    0.00343    0.00311
 31 Cu   -0.17118    0.14692    0.08485
 32 Cu   -0.06066   -0.05889    0.05949
 33 Cu    0.00230    0.08214   -0.12517
 34 Cu   -0.00920   -0.02242    0.00620
 35 Cu   -0.05195    0.20278   -0.10331
 36 N    -0.01946    0.01991   -0.00716
 37 O     0.09062    0.18668    0.09314
 38 C     0.03316    0.11133    0.04166
 39 N     0.00646    0.00422    0.00890

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823826    3.162345   17.951183    ( 0.0000,  0.0000,  0.0000)
  37 O      2.423288    2.075156   20.061502    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620340    2.613330   19.027994    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118577    0.628686   17.435806    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:55:58  -5.12   +inf  -146.018240    2      1      
iter:   2  18:57:23  -6.33  -4.24  -146.018108    2      1      
iter:   3  18:58:48  -6.49  -4.43  -146.018018    2      1      
iter:   4  19:00:13  -5.92  -4.55  -146.018016    2      1      
iter:   5  19:01:38  -6.58  -4.79  -146.018017    2      1      
iter:   6  19:03:01  -6.52  -4.91  -146.018032    2      1      
iter:   7  19:04:25  -7.19  -5.19  -146.018035    2      1      
iter:   8  19:05:48  -7.81  -5.21  -146.018026    2      1      

Converged after 8 iterations.

Dipole moment: (-0.429170, -4.981311, -0.554320) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.993688
Potential:     +336.879540
External:        +0.000000
XC:             -31.462573
Entropy (-ST):   -0.368489
Local:           +6.742940
--------------------------
Free energy:   -146.202271
Extrapolated:  -146.018026

Fermi level: -5.23820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80606    0.22147
  0   207     -5.67817    0.21953
  0   208     -5.55918    0.21360
  0   209     -5.38200    0.17959

  1   206     -5.56050    0.42742
  1   207     -5.30725    0.29603
  1   208     -5.19876    0.17896
  1   209     -5.03927    0.05348



Forces in eV/Ang:
  0 Cu    0.01327    0.00830    0.07827
  1 Cu   -0.00994   -0.03857   -0.16719
  2 Cu   -0.00080    0.00621    0.01155
  3 Cu   -0.00234   -0.00239   -0.03932
  4 Cu   -0.06341    0.08594   -0.01327
  5 Cu    0.05065   -0.05981   -0.11439
  6 Cu    0.00571   -0.00112    0.00472
  7 Cu   -0.02418   -0.00134    0.01245
  8 Cu    0.05909   -0.09052    0.00319
  9 Cu   -0.12877    0.09232   -0.07967
 10 Cu    0.00089    0.00283   -0.00670
 11 Cu    0.01343   -0.02033    0.00061
 12 Cu    0.07887   -0.00389    0.02222
 13 Cu   -0.00140    0.11500    0.02444
 14 Cu   -0.00632    0.00188    0.01110
 15 Cu    0.02255    0.01015   -0.02320
 16 Cu    0.03916    0.05359    0.04271
 17 Cu    0.03872   -0.01768    0.05711
 18 Cu   -0.00388    0.00643   -0.01161
 19 Cu   -0.00498    0.01890   -0.06216
 20 Cu    0.00753    0.01602    0.05329
 21 Cu    0.09874    0.06282   -0.09396
 22 Cu    0.00665   -0.01307    0.00798
 23 Cu   -0.03104    0.01113   -0.01363
 24 Cu   -0.09006   -0.01253    0.01032
 25 Cu    0.02004   -0.03755   -0.03028
 26 Cu    0.01383   -0.00959   -0.01644
 27 Cu   -0.02877    0.03960    0.00463
 28 Cu    0.02718   -0.00076    0.06811
 29 Cu   -0.04859   -0.00246   -0.00847
 30 Cu   -0.00488    0.00279    0.00507
 31 Cu   -0.17051    0.14885    0.08879
 32 Cu   -0.06072   -0.05885    0.05924
 33 Cu    0.00215    0.08194   -0.12567
 34 Cu   -0.00981   -0.02194    0.00813
 35 Cu   -0.05040    0.20349   -0.10257
 36 N    -0.00553    0.02538   -0.01625
 37 O     0.08972    0.18130    0.10016
 38 C     0.04339    0.11683    0.03203
 39 N    -0.00349   -0.00378    0.01355

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823792    3.162345   17.951447    ( 0.0000,  0.0000,  0.0000)
  37 O      2.422944    2.075318   20.061342    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620133    2.613387   19.027988    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118566    0.628610   17.435829    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:09:18  -5.90   +inf  -146.018029    2      1      
iter:   2  19:10:43  -6.86  -4.51  -146.017984    1      1      
iter:   3  19:12:08  -7.43  -4.71  -146.017968    2      1      

Converged after 3 iterations.

Dipole moment: (-0.428993, -4.981889, -0.556352) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.025554
Potential:     +336.908465
External:        +0.000000
XC:             -31.464693
Entropy (-ST):   -0.368561
Local:           +6.748094
--------------------------
Free energy:   -146.202249
Extrapolated:  -146.017968

Fermi level: -5.24020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80786    0.22146
  0   207     -5.68007    0.21952
  0   208     -5.56089    0.21358
  0   209     -5.38345    0.17940

  1   206     -5.56233    0.42739
  1   207     -5.30928    0.29606
  1   208     -5.20084    0.17905
  1   209     -5.04127    0.05348



Forces in eV/Ang:
  0 Cu    0.01332    0.00823    0.07965
  1 Cu   -0.00995   -0.03848   -0.16610
  2 Cu   -0.00097    0.00637    0.00897
  3 Cu   -0.00593   -0.00424   -0.03805
  4 Cu   -0.06349    0.08595   -0.01189
  5 Cu    0.05088   -0.05975   -0.11339
  6 Cu    0.00565   -0.00117    0.00280
  7 Cu   -0.02485   -0.00053    0.01664
  8 Cu    0.05893   -0.09056    0.00447
  9 Cu   -0.12865    0.09236   -0.07875
 10 Cu    0.00096    0.00251   -0.00899
 11 Cu    0.01368   -0.02098    0.00423
 12 Cu    0.07886   -0.00382    0.02360
 13 Cu   -0.00152    0.11487    0.02542
 14 Cu   -0.00607    0.00208    0.00899
 15 Cu    0.02659    0.00890   -0.02100
 16 Cu    0.03919    0.05364    0.04411
 17 Cu    0.03849   -0.01765    0.05817
 18 Cu   -0.00385    0.00657   -0.01376
 19 Cu   -0.00543    0.02203   -0.05922
 20 Cu    0.00777    0.01604    0.05465
 21 Cu    0.09863    0.06268   -0.09295
 22 Cu    0.00670   -0.01316    0.00600
 23 Cu   -0.03079    0.01057   -0.00867
 24 Cu   -0.09009   -0.01264    0.01165
 25 Cu    0.02011   -0.03762   -0.02955
 26 Cu    0.01388   -0.00948   -0.01871
 27 Cu   -0.02962    0.04003    0.00867
 28 Cu    0.02725   -0.00073    0.06938
 29 Cu   -0.04865   -0.00242   -0.00739
 30 Cu   -0.00481    0.00274    0.00322
 31 Cu   -0.16899    0.14808    0.09111
 32 Cu   -0.06083   -0.05879    0.06062
 33 Cu    0.00211    0.08197   -0.12451
 34 Cu   -0.00995   -0.02220    0.00571
 35 Cu   -0.05116    0.20384   -0.09949
 36 N    -0.00523    0.02882   -0.02649
 37 O     0.07814    0.17968    0.10245
 38 C     0.03672    0.11669    0.03773
 39 N    -0.00539   -0.00553    0.02263

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823497    3.162243   17.953530    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419675    2.076836   20.059894    ( 0.0000,  0.0000,  0.0000)
  38 C      2.618232    2.614083   19.027992    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118217    0.627805   17.436498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:19:59  -4.04   +inf  -146.020203    3      1      
iter:   2  19:21:24  -4.99  -3.53  -146.018366    2      1      
iter:   3  19:22:49  -5.50  -3.77  -146.017692    2      1      
iter:   4  19:24:14  -5.28  -3.92  -146.017510    3      1      
iter:   5  19:25:39  -5.56  -4.10  -146.017447    2      1      
iter:   6  19:27:04  -5.95  -4.12  -146.017408    2      1      
iter:   7  19:28:29  -6.05  -4.41  -146.017384    2      1      
iter:   8  19:29:54  -6.55  -4.64  -146.017367    2      1      
iter:   9  19:31:20  -7.28  -4.62  -146.017363    2      1      
iter:  10  19:32:45  -6.56  -4.63  -146.017376    2      1      
iter:  11  19:34:10  -6.83  -4.86  -146.017379    2      1      
iter:  12  19:35:36  -7.69  -4.95  -146.017373    2      1      

Converged after 12 iterations.

Dipole moment: (-0.424922, -4.988806, -0.556212) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.730523
Potential:     +336.673921
External:        +0.000000
XC:             -31.529424
Entropy (-ST):   -0.368478
Local:           +6.752892
--------------------------
Free energy:   -146.201612
Extrapolated:  -146.017373

Fermi level: -5.23989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80807    0.22147
  0   207     -5.67973    0.21952
  0   208     -5.56055    0.21357
  0   209     -5.38384    0.17964

  1   206     -5.56212    0.42741
  1   207     -5.30894    0.29604
  1   208     -5.20047    0.17898
  1   209     -5.04093    0.05347



Forces in eV/Ang:
  0 Cu    0.01334    0.00832    0.07991
  1 Cu   -0.00986   -0.03846   -0.16648
  2 Cu   -0.00026    0.00590    0.01048
  3 Cu   -0.00492   -0.00192   -0.03979
  4 Cu   -0.06341    0.08599   -0.01181
  5 Cu    0.05087   -0.05984   -0.11366
  6 Cu    0.00577   -0.00106    0.00306
  7 Cu   -0.02391   -0.00083    0.01614
  8 Cu    0.05905   -0.09056    0.00462
  9 Cu   -0.12876    0.09243   -0.07884
 10 Cu    0.00089    0.00339   -0.00821
 11 Cu    0.01473   -0.02091    0.00283
 12 Cu    0.07881   -0.00388    0.02370
 13 Cu   -0.00164    0.11504    0.02514
 14 Cu   -0.00676    0.00167    0.01064
 15 Cu    0.02168    0.01140   -0.02000
 16 Cu    0.03916    0.05363    0.04428
 17 Cu    0.03852   -0.01777    0.05784
 18 Cu   -0.00371    0.00615   -0.01248
 19 Cu   -0.00470    0.01181   -0.05800
 20 Cu    0.00765    0.01602    0.05475
 21 Cu    0.09867    0.06259   -0.09355
 22 Cu    0.00633   -0.01297    0.00629
 23 Cu   -0.03156    0.01086   -0.01021
 24 Cu   -0.09007   -0.01260    0.01167
 25 Cu    0.02019   -0.03746   -0.02931
 26 Cu    0.01364   -0.00948   -0.01749
 27 Cu   -0.02978    0.04013    0.00851
 28 Cu    0.02717   -0.00063    0.06951
 29 Cu   -0.04863   -0.00245   -0.00785
 30 Cu   -0.00505    0.00274    0.00421
 31 Cu   -0.17410    0.15081    0.09436
 32 Cu   -0.06077   -0.05894    0.06055
 33 Cu    0.00225    0.08197   -0.12488
 34 Cu   -0.00961   -0.02207    0.00660
 35 Cu   -0.04945    0.19353   -0.09357
 36 N     0.03265    0.10444   -0.20308
 37 O     0.08304    0.09429    0.24047
 38 C     0.04751    0.10328    0.05378
 39 N     0.00456    0.02141    0.00330

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823757    3.162343   17.951593    ( 0.0000,  0.0000,  0.0000)
  37 O      2.422405    2.075530   20.061218    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619795    2.613590   19.027957    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118467    0.628470   17.436022    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:48:58  -4.14   +inf  -146.019370    3      1      
iter:   2  19:50:24  -5.05  -3.51  -146.018732    2      1      
iter:   3  19:51:49  -5.62  -3.78  -146.018690    2      1      
iter:   4  19:53:15  -5.13  -3.96  -146.018059    3      1      
iter:   5  19:54:41  -5.53  -4.16  -146.018025    2      1      
iter:   6  19:56:06  -6.20  -4.17  -146.017976    2      1      
iter:   7  19:57:31  -6.28  -4.48  -146.017952    2      1      
iter:   8  19:58:56  -6.16  -4.49  -146.017981    2      1      
iter:   9  20:00:21  -6.80  -4.68  -146.017985    2      1      
iter:  10  20:01:46  -6.68  -4.74  -146.017967    2      1      
iter:  11  20:03:11  -7.09  -4.89  -146.017973    2      1      
iter:  12  20:04:36  -7.29  -4.86  -146.017973    2      1      
iter:  13  20:05:59  -7.72  -4.88  -146.017967    2      1      

Converged after 13 iterations.

Dipole moment: (-0.427973, -4.982984, -0.555086) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.941074
Potential:     +336.849689
External:        +0.000000
XC:             -31.474373
Entropy (-ST):   -0.368491
Local:           +6.732037
--------------------------
Free energy:   -146.202213
Extrapolated:  -146.017967

Fermi level: -5.23851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80643    0.22147
  0   207     -5.67846    0.21953
  0   208     -5.55927    0.21358
  0   209     -5.38216    0.17954

  1   206     -5.56071    0.42740
  1   207     -5.30761    0.29608
  1   208     -5.19911    0.17901
  1   209     -5.03952    0.05345



Forces in eV/Ang:
  0 Cu    0.01337    0.00828    0.08054
  1 Cu   -0.00989   -0.03845   -0.16581
  2 Cu   -0.00107    0.00643    0.01018
  3 Cu   -0.00267   -0.00299   -0.04034
  4 Cu   -0.06344    0.08602   -0.01077
  5 Cu    0.05071   -0.05972   -0.11300
  6 Cu    0.00566   -0.00124    0.00378
  7 Cu   -0.02439   -0.00118    0.01117
  8 Cu    0.05903   -0.09057    0.00554
  9 Cu   -0.12867    0.09222   -0.07833
 10 Cu    0.00113    0.00267   -0.00773
 11 Cu    0.01310   -0.02016   -0.00014
 12 Cu    0.07882   -0.00383    0.02460
 13 Cu   -0.00146    0.11496    0.02587
 14 Cu   -0.00622    0.00181    0.00971
 15 Cu    0.02176    0.01065   -0.02318
 16 Cu    0.03921    0.05359    0.04497
 17 Cu    0.03864   -0.01769    0.05840
 18 Cu   -0.00421    0.00646   -0.01330
 19 Cu   -0.00463    0.01774   -0.05990
 20 Cu    0.00761    0.01598    0.05566
 21 Cu    0.09862    0.06273   -0.09258
 22 Cu    0.00655   -0.01315    0.00692
 23 Cu   -0.03118    0.01075   -0.01429
 24 Cu   -0.09010   -0.01257    0.01271
 25 Cu    0.02003   -0.03754   -0.02918
 26 Cu    0.01411   -0.00945   -0.01802
 27 Cu   -0.02909    0.04006    0.00298
 28 Cu    0.02718   -0.00070    0.07043
 29 Cu   -0.04862   -0.00242   -0.00690
 30 Cu   -0.00449    0.00271    0.00365
 31 Cu   -0.17020    0.14871    0.08682
 32 Cu   -0.06074   -0.05889    0.06153
 33 Cu    0.00216    0.08186   -0.12432
 34 Cu   -0.00990   -0.02182    0.00672
 35 Cu   -0.05008    0.20179   -0.10138
 36 N     0.00051    0.04028   -0.05433
 37 O     0.09316    0.16511    0.12414
 38 C     0.04270    0.11529    0.04053
 39 N    -0.00220    0.00111    0.01469

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823788    3.162329   17.951190    ( 0.0000,  0.0000,  0.0000)
  37 O      2.422938    2.075311   20.061320    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620038    2.613592   19.027854    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118469    0.628575   17.436039    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:09:31  -5.34   +inf  -146.018150    2      1      
iter:   2  20:10:56  -6.37  -4.03  -146.018137    2      1      
iter:   3  20:12:21  -6.79  -4.26  -146.018121    2      1      
iter:   4  20:13:46  -6.19  -4.43  -146.018046    2      1      
iter:   5  20:15:11  -6.44  -4.75  -146.018026    2      1      
iter:   6  20:16:35  -6.76  -4.97  -146.018010    2      1      
iter:   7  20:17:58  -7.12  -5.00  -146.018012    2      1      
iter:   8  20:19:21  -7.65  -5.30  -146.018015    2      1      

Converged after 8 iterations.

Dipole moment: (-0.428631, -4.982263, -0.554572) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.016123
Potential:     +336.907035
External:        +0.000000
XC:             -31.461852
Entropy (-ST):   -0.368488
Local:           +6.737169
--------------------------
Free energy:   -146.202259
Extrapolated:  -146.018015

Fermi level: -5.23853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80645    0.22147
  0   207     -5.67849    0.21953
  0   208     -5.55943    0.21359
  0   209     -5.38229    0.17957

  1   206     -5.56081    0.42742
  1   207     -5.30758    0.29604
  1   208     -5.19913    0.17900
  1   209     -5.03955    0.05346



Forces in eV/Ang:
  0 Cu    0.01328    0.00827    0.07830
  1 Cu   -0.00995   -0.03857   -0.16665
  2 Cu   -0.00077    0.00599    0.01086
  3 Cu   -0.00336   -0.00263   -0.03847
  4 Cu   -0.06347    0.08592   -0.01338
  5 Cu    0.05076   -0.05982   -0.11394
  6 Cu    0.00569   -0.00107    0.00401
  7 Cu   -0.02405   -0.00121    0.01468
  8 Cu    0.05902   -0.09052    0.00309
  9 Cu   -0.12874    0.09239   -0.07926
 10 Cu    0.00062    0.00289   -0.00726
 11 Cu    0.01328   -0.02066    0.00196
 12 Cu    0.07885   -0.00387    0.02216
 13 Cu   -0.00141    0.11495    0.02489
 14 Cu   -0.00644    0.00188    0.01067
 15 Cu    0.02282    0.01048   -0.02133
 16 Cu    0.03914    0.05356    0.04273
 17 Cu    0.03867   -0.01766    0.05767
 18 Cu   -0.00375    0.00654   -0.01221
 19 Cu   -0.00489    0.01874   -0.06020
 20 Cu    0.00764    0.01606    0.05321
 21 Cu    0.09876    0.06280   -0.09346
 22 Cu    0.00678   -0.01311    0.00738
 23 Cu   -0.03055    0.01077   -0.01101
 24 Cu   -0.09005   -0.01257    0.01021
 25 Cu    0.02007   -0.03762   -0.02993
 26 Cu    0.01398   -0.00974   -0.01737
 27 Cu   -0.02884    0.03948    0.00687
 28 Cu    0.02727   -0.00077    0.06802
 29 Cu   -0.04864   -0.00248   -0.00799
 30 Cu   -0.00501    0.00304    0.00462
 31 Cu   -0.17054    0.14882    0.08897
 32 Cu   -0.06075   -0.05877    0.05921
 33 Cu    0.00210    0.08198   -0.12508
 34 Cu   -0.00970   -0.02199    0.00742
 35 Cu   -0.05063    0.20292   -0.10185
 36 N    -0.00092    0.03018   -0.03796
 37 O     0.10187    0.17254    0.10776
 38 C     0.04991    0.10545    0.04437
 39 N    -0.00316    0.00184    0.01224

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.826461    3.161074   17.925305    ( 0.0000,  0.0000,  0.0000)
  37 O      2.459442    2.060909   20.066188    ( 0.0000,  0.0000,  0.0000)
  38 C      2.638223    2.612054   19.020707    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118384    0.635551   17.437415    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:24:19  -2.04   +inf  -146.132086    4      1      
iter:   2  20:25:44  -2.95  -2.58  -146.055090    3      1      
iter:   3  20:27:09  -3.56  -2.84  -146.034608    3      1      
iter:   4  20:28:34  -3.41  -3.00  -146.011035    4      1      
iter:   5  20:29:59  -3.73  -3.15  -146.006656    3      1      
iter:   6  20:31:24  -3.96  -3.13  -146.000581    3      1      
iter:   7  20:32:50  -4.44  -3.47  -145.999927    3      1      
iter:   8  20:34:14  -4.49  -3.50  -145.999260    2      1      
iter:   9  20:35:39  -4.53  -3.65  -145.999595    3      1      
iter:  10  20:37:05  -4.41  -3.79  -145.998993    3      1      
iter:  11  20:38:29  -4.88  -3.89  -145.999261    2      1      
iter:  12  20:39:55  -5.76  -4.01  -145.999086    2      1      
iter:  13  20:41:20  -5.72  -4.07  -145.998862    2      1      
iter:  14  20:42:45  -5.45  -4.20  -145.998720    2      1      
iter:  15  20:44:10  -5.65  -4.23  -145.998715    2      1      
iter:  16  20:45:35  -5.79  -4.29  -145.998758    2      1      
iter:  17  20:47:00  -5.67  -4.40  -145.998917    2      1      
iter:  18  20:48:26  -6.29  -4.51  -145.998859    2      1      
iter:  19  20:49:51  -6.62  -4.54  -145.998802    2      1      
iter:  20  20:51:16  -6.97  -4.54  -145.998824    2      1      
iter:  21  20:52:41  -7.86  -4.61  -145.998813    2      1      

Converged after 21 iterations.

Dipole moment: (-0.460757, -4.920997, -0.545390) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -460.670394
Potential:     +339.018062
External:        +0.000000
XC:             -30.893049
Entropy (-ST):   -0.368051
Local:           +6.730593
--------------------------
Free energy:   -146.182838
Extrapolated:  -145.998813

Fermi level: -5.22808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79372    0.22145
  0   207     -5.66743    0.21951
  0   208     -5.55077    0.21374
  0   209     -5.37026    0.17902

  1   206     -5.55050    0.42744
  1   207     -5.29757    0.29647
  1   208     -5.18919    0.17955
  1   209     -5.02811    0.05299



Forces in eV/Ang:
  0 Cu    0.01343    0.00833    0.07868
  1 Cu   -0.01001   -0.03901   -0.16630
  2 Cu    0.00451    0.00581    0.01136
  3 Cu    0.03698    0.01659   -0.01146
  4 Cu   -0.06321    0.08605   -0.01320
  5 Cu    0.05067   -0.06078   -0.11485
  6 Cu    0.00607   -0.00073    0.00364
  7 Cu   -0.02083   -0.00460    0.01585
  8 Cu    0.05941   -0.09023    0.00390
  9 Cu   -0.12989    0.09287   -0.08000
 10 Cu   -0.00090    0.00586   -0.00657
 11 Cu    0.01595   -0.01901   -0.00081
 12 Cu    0.07872   -0.00403    0.02291
 13 Cu   -0.00265    0.11501    0.02382
 14 Cu   -0.01041    0.00139    0.00971
 15 Cu   -0.00261    0.01918   -0.00857
 16 Cu    0.03930    0.05348    0.04392
 17 Cu    0.03846   -0.01882    0.05792
 18 Cu   -0.00288    0.00300   -0.01516
 19 Cu   -0.01914    0.04353   -0.08838
 20 Cu    0.00689    0.01576    0.05308
 21 Cu    0.09894    0.06294   -0.09511
 22 Cu    0.00475   -0.01152    0.00609
 23 Cu   -0.03268    0.01229   -0.01146
 24 Cu   -0.09010   -0.01220    0.00965
 25 Cu    0.02137   -0.03768   -0.03080
 26 Cu    0.01237   -0.00974   -0.01777
 27 Cu   -0.02833    0.04010    0.00878
 28 Cu    0.02696   -0.00089    0.06897
 29 Cu   -0.04827   -0.00208   -0.00999
 30 Cu   -0.00628    0.00462   -0.00075
 31 Cu   -0.12871    0.11522    0.04252
 32 Cu   -0.06039   -0.05911    0.05962
 33 Cu    0.00313    0.08295   -0.12620
 34 Cu   -0.00595   -0.02343    0.00817
 35 Cu   -0.06744    0.30696   -0.19591
 36 N    -0.24334   -0.44267    1.13490
 37 O     0.21220    0.99352   -1.01177
 38 C     0.05159   -0.04644    0.15844
 39 N    -0.03634   -0.18605   -0.03822

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823872    3.162282   17.950507    ( 0.0000,  0.0000,  0.0000)
  37 O      2.423883    2.075013   20.061281    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620531    2.613546   19.027598    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118412    0.628708   17.436185    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:06:00  -2.08   +inf  -146.188999    4      1      
iter:   2  21:07:25  -3.00  -2.54  -146.083365    3      1      
iter:   3  21:08:50  -3.59  -2.83  -146.056092    3      1      
iter:   4  21:10:15  -3.22  -2.98  -146.030241    3      1      
iter:   5  21:11:41  -3.71  -3.11  -146.027501    3      1      
iter:   6  21:13:06  -3.95  -3.12  -146.020482    3      1      
iter:   7  21:14:31  -4.28  -3.46  -146.019555    3      1      
iter:   8  21:15:56  -4.26  -3.55  -146.018721    3      1      
iter:   9  21:17:29  -4.86  -3.76  -146.018691    3      1      
iter:  10  21:19:02  -4.43  -3.73  -146.018751    3      1      
iter:  11  21:20:35  -5.01  -3.86  -146.018949    2      1      
iter:  12  21:22:10  -5.30  -3.91  -146.018504    2      1      
iter:  13  21:23:46  -5.88  -4.14  -146.018540    2      1      
iter:  14  21:25:23  -5.55  -4.15  -146.018136    2      1      
iter:  15  21:27:00  -5.86  -4.31  -146.018062    2      1      
iter:  16  21:28:37  -5.98  -4.39  -146.018032    2      1      
iter:  17  21:30:13  -6.39  -4.48  -146.018025    2      1      
iter:  18  21:31:50  -6.56  -4.56  -146.018080    2      1      
iter:  19  21:33:27  -6.91  -4.62  -146.018102    2      1      
iter:  20  21:35:01  -7.05  -4.63  -146.018076    2      1      
iter:  21  21:36:34  -7.31  -4.78  -146.018074    2      1      
iter:  22  21:38:07  -7.17  -4.81  -146.018059    2      1      
iter:  23  21:39:41  -6.87  -4.97  -146.018059    2      1      
iter:  24  21:41:14  -7.15  -4.96  -146.018081    2      1      
iter:  25  21:42:46  -7.56  -5.04  -146.018085    2      1      

Converged after 25 iterations.

Dipole moment: (-0.429084, -4.981024, -0.553962) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.116585
Potential:     +336.989521
External:        +0.000000
XC:             -31.447051
Entropy (-ST):   -0.368446
Local:           +6.740252
--------------------------
Free energy:   -146.202308
Extrapolated:  -146.018085

Fermi level: -5.23735

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80533    0.22147
  0   207     -5.67730    0.21953
  0   208     -5.55820    0.21359
  0   209     -5.38110    0.17957

  1   206     -5.55960    0.42741
  1   207     -5.30646    0.29609
  1   208     -5.19797    0.17902
  1   209     -5.03831    0.05343



Forces in eV/Ang:
  0 Cu    0.01330    0.00829    0.07989
  1 Cu   -0.01001   -0.03850   -0.16658
  2 Cu   -0.00048    0.00635    0.01119
  3 Cu   -0.00135   -0.00171   -0.03818
  4 Cu   -0.06342    0.08594   -0.01170
  5 Cu    0.05080   -0.05989   -0.11373
  6 Cu    0.00586   -0.00128    0.00451
  7 Cu   -0.02411   -0.00128    0.01304
  8 Cu    0.05904   -0.09053    0.00477
  9 Cu   -0.12879    0.09236   -0.07911
 10 Cu    0.00075    0.00305   -0.00701
 11 Cu    0.01395   -0.02034    0.00051
 12 Cu    0.07880   -0.00385    0.02378
 13 Cu   -0.00152    0.11498    0.02503
 14 Cu   -0.00668    0.00193    0.01064
 15 Cu    0.02073    0.01064   -0.02186
 16 Cu    0.03918    0.05356    0.04430
 17 Cu    0.03858   -0.01769    0.05793
 18 Cu   -0.00397    0.00635   -0.01261
 19 Cu   -0.00591    0.01759   -0.06145
 20 Cu    0.00756    0.01599    0.05481
 21 Cu    0.09881    0.06275   -0.09338
 22 Cu    0.00676   -0.01315    0.00777
 23 Cu   -0.03144    0.01106   -0.01280
 24 Cu   -0.09002   -0.01252    0.01181
 25 Cu    0.02021   -0.03763   -0.02980
 26 Cu    0.01386   -0.00949   -0.01653
 27 Cu   -0.02902    0.03991    0.00491
 28 Cu    0.02718   -0.00072    0.06965
 29 Cu   -0.04861   -0.00244   -0.00788
 30 Cu   -0.00493    0.00282    0.00422
 31 Cu   -0.16876    0.14806    0.08525
 32 Cu   -0.06069   -0.05886    0.06077
 33 Cu    0.00211    0.08204   -0.12505
 34 Cu   -0.00981   -0.02210    0.00754
 35 Cu   -0.05083    0.20483   -0.10435
 36 N    -0.00727    0.02347   -0.00602
 37 O     0.09653    0.18603    0.09517
 38 C     0.05269    0.10435    0.04210
 39 N    -0.00252   -0.00102    0.01322

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823975    3.162290   17.950973    ( 0.0000,  0.0000,  0.0000)
  37 O      2.423429    2.075163   20.061249    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620489    2.613454   19.027703    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118358    0.628610   17.436330    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:00  -5.38   +inf  -146.018148    3      1      
iter:   2  21:48:36  -6.44  -4.11  -146.018063    2      1      
iter:   3  21:50:12  -6.64  -4.22  -146.017999    2      1      
iter:   4  21:51:49  -6.23  -4.42  -146.018033    2      1      
iter:   5  21:53:25  -6.80  -4.80  -146.018043    2      1      
iter:   6  21:55:02  -7.25  -4.82  -146.018044    2      1      
iter:   7  21:56:38  -7.31  -5.04  -146.018053    2      1      
iter:   8  21:58:14  -7.44  -5.07  -146.018037    2      1      

Converged after 8 iterations.

Dipole moment: (-0.428600, -4.981911, -0.554634) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.024484
Potential:     +336.905190
External:        +0.000000
XC:             -31.458945
Entropy (-ST):   -0.368481
Local:           +6.744441
--------------------------
Free energy:   -146.202278
Extrapolated:  -146.018037

Fermi level: -5.23852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80651    0.22147
  0   207     -5.67851    0.21953
  0   208     -5.55940    0.21359
  0   209     -5.38224    0.17956

  1   206     -5.56079    0.42741
  1   207     -5.30759    0.29605
  1   208     -5.19916    0.17904
  1   209     -5.03951    0.05344



Forces in eV/Ang:
  0 Cu    0.01328    0.00830    0.07841
  1 Cu   -0.00991   -0.03853   -0.16689
  2 Cu   -0.00069    0.00626    0.01166
  3 Cu   -0.00134   -0.00181   -0.03912
  4 Cu   -0.06340    0.08591   -0.01314
  5 Cu    0.05067   -0.05976   -0.11403
  6 Cu    0.00555   -0.00111    0.00447
  7 Cu   -0.02396   -0.00122    0.01189
  8 Cu    0.05908   -0.09048    0.00338
  9 Cu   -0.12867    0.09230   -0.07929
 10 Cu    0.00089    0.00278   -0.00666
 11 Cu    0.01369   -0.02018   -0.00016
 12 Cu    0.07886   -0.00386    0.02235
 13 Cu   -0.00136    0.11498    0.02475
 14 Cu   -0.00628    0.00196    0.01141
 15 Cu    0.02010    0.01111   -0.02247
 16 Cu    0.03919    0.05357    0.04286
 17 Cu    0.03869   -0.01765    0.05745
 18 Cu   -0.00376    0.00644   -0.01142
 19 Cu   -0.00547    0.01685   -0.06215
 20 Cu    0.00755    0.01603    0.05349
 21 Cu    0.09871    0.06279   -0.09365
 22 Cu    0.00674   -0.01307    0.00774
 23 Cu   -0.03129    0.01113   -0.01409
 24 Cu   -0.09004   -0.01252    0.01048
 25 Cu    0.01998   -0.03753   -0.02990
 26 Cu    0.01368   -0.00946   -0.01659
 27 Cu   -0.02914    0.03967    0.00398
 28 Cu    0.02714   -0.00078    0.06830
 29 Cu   -0.04860   -0.00250   -0.00820
 30 Cu   -0.00489    0.00270    0.00518
 31 Cu   -0.17019    0.14864    0.08725
 32 Cu   -0.06073   -0.05886    0.05940
 33 Cu    0.00210    0.08190   -0.12533
 34 Cu   -0.00990   -0.02215    0.00794
 35 Cu   -0.05038    0.20379   -0.10348
 36 N    -0.00193    0.02918   -0.01796
 37 O     0.08739    0.18539    0.09293
 38 C     0.04238    0.10402    0.04867
 39 N    -0.00193   -0.00341    0.00613

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824142    3.162315   17.952388    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421663    2.075796   20.060929    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620021    2.613252   19.028067    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118215    0.628272   17.436432    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:02:14  -4.66   +inf  -146.018423    3      1      
iter:   2  22:03:50  -5.56  -3.86  -146.017996    2      1      
iter:   3  22:05:27  -6.14  -4.11  -146.017831    2      1      
iter:   4  22:07:03  -5.85  -4.26  -146.017847    3      1      
iter:   5  22:08:40  -6.21  -4.42  -146.017838    2      1      
iter:   6  22:10:17  -6.67  -4.44  -146.017828    2      1      
iter:   7  22:11:54  -6.76  -4.79  -146.017828    2      1      
iter:   8  22:13:31  -6.93  -4.84  -146.017804    2      1      
iter:   9  22:15:08  -7.62  -5.08  -146.017803    2      1      

Converged after 9 iterations.

Dipole moment: (-0.426984, -4.985030, -0.555511) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.978689
Potential:     +336.872448
External:        +0.000000
XC:             -31.479082
Entropy (-ST):   -0.368514
Local:           +6.751776
--------------------------
Free energy:   -146.202061
Extrapolated:  -146.017803

Fermi level: -5.23951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80768    0.22147
  0   207     -5.67954    0.21953
  0   208     -5.56016    0.21357
  0   209     -5.38318    0.17954

  1   206     -5.56174    0.42741
  1   207     -5.30854    0.29602
  1   208     -5.20015    0.17904
  1   209     -5.04058    0.05348



Forces in eV/Ang:
  0 Cu    0.01322    0.00829    0.07853
  1 Cu   -0.01001   -0.03858   -0.16715
  2 Cu   -0.00128    0.00629    0.01160
  3 Cu   -0.00412   -0.00268   -0.03949
  4 Cu   -0.06338    0.08592   -0.01305
  5 Cu    0.05057   -0.05971   -0.11418
  6 Cu    0.00545   -0.00117    0.00465
  7 Cu   -0.02468   -0.00084    0.01323
  8 Cu    0.05910   -0.09050    0.00347
  9 Cu   -0.12862    0.09225   -0.07940
 10 Cu    0.00099    0.00239   -0.00699
 11 Cu    0.01457   -0.02082    0.00111
 12 Cu    0.07889   -0.00392    0.02239
 13 Cu   -0.00124    0.11491    0.02454
 14 Cu   -0.00583    0.00190    0.01131
 15 Cu    0.02104    0.01042   -0.02161
 16 Cu    0.03916    0.05366    0.04287
 17 Cu    0.03868   -0.01753    0.05723
 18 Cu   -0.00395    0.00692   -0.01115
 19 Cu   -0.00546    0.01553   -0.06080
 20 Cu    0.00758    0.01603    0.05355
 21 Cu    0.09866    0.06281   -0.09383
 22 Cu    0.00694   -0.01318    0.00793
 23 Cu   -0.03188    0.01155   -0.01284
 24 Cu   -0.09001   -0.01256    0.01062
 25 Cu    0.01995   -0.03749   -0.02987
 26 Cu    0.01380   -0.00944   -0.01604
 27 Cu   -0.02945    0.04000    0.00539
 28 Cu    0.02714   -0.00075    0.06835
 29 Cu   -0.04850   -0.00250   -0.00838
 30 Cu   -0.00459    0.00258    0.00544
 31 Cu   -0.17084    0.14997    0.09046
 32 Cu   -0.06078   -0.05885    0.05948
 33 Cu    0.00209    0.08191   -0.12543
 34 Cu   -0.01024   -0.02203    0.00793
 35 Cu   -0.04981    0.19869   -0.09787
 36 N     0.00786    0.05559   -0.08810
 37 O     0.07739    0.14570    0.15322
 38 C     0.03910    0.11240    0.04188
 39 N     0.00239    0.00419    0.00662

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824073    3.162288   17.951333    ( 0.0000,  0.0000,  0.0000)
  37 O      2.422965    2.075345   20.061091    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620466    2.613318   19.027796    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118289    0.628516   17.436328    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:23:35  -4.87   +inf  -146.018186    3      1      
iter:   2  22:25:12  -5.82  -4.08  -146.018197    2      1      
iter:   3  22:26:49  -6.41  -4.27  -146.018171    2      1      
iter:   4  22:28:26  -5.67  -4.39  -146.017960    3      1      
iter:   5  22:30:03  -6.51  -4.63  -146.017961    2      1      
iter:   6  22:31:39  -7.44  -4.62  -146.017967    2      1      

Converged after 6 iterations.

Dipole moment: (-0.428193, -4.982925, -0.553256) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.128609
Potential:     +337.020743
External:        +0.000000
XC:             -31.453323
Entropy (-ST):   -0.368539
Local:           +6.727491
--------------------------
Free energy:   -146.202237
Extrapolated:  -146.017967

Fermi level: -5.23764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80604    0.22147
  0   207     -5.67793    0.21953
  0   208     -5.55820    0.21357
  0   209     -5.38140    0.17957

  1   206     -5.55992    0.42742
  1   207     -5.30657    0.29592
  1   208     -5.19833    0.17910
  1   209     -5.03870    0.05348



Forces in eV/Ang:
  0 Cu    0.01316    0.00817    0.07674
  1 Cu   -0.01012   -0.03884   -0.16818
  2 Cu   -0.00302    0.00620    0.01120
  3 Cu   -0.00510   -0.00259   -0.03593
  4 Cu   -0.06346    0.08593   -0.01471
  5 Cu    0.05016   -0.05941   -0.11524
  6 Cu    0.00519   -0.00101    0.00486
  7 Cu   -0.02561   -0.00055    0.01868
  8 Cu    0.05905   -0.09051    0.00170
  9 Cu   -0.12843    0.09203   -0.08042
 10 Cu    0.00126    0.00129   -0.00691
 11 Cu    0.01514   -0.02196    0.00498
 12 Cu    0.07897   -0.00405    0.02060
 13 Cu   -0.00084    0.11465    0.02367
 14 Cu   -0.00493    0.00079    0.01016
 15 Cu    0.02290    0.00941   -0.01724
 16 Cu    0.03906    0.05374    0.04111
 17 Cu    0.03888   -0.01734    0.05632
 18 Cu   -0.00534    0.00816   -0.01257
 19 Cu   -0.00541    0.01895   -0.05802
 20 Cu    0.00778    0.01613    0.05178
 21 Cu    0.09839    0.06306   -0.09460
 22 Cu    0.00699   -0.01353    0.00820
 23 Cu   -0.03274    0.01199   -0.00733
 24 Cu   -0.09002   -0.01276    0.00891
 25 Cu    0.01967   -0.03746   -0.03093
 26 Cu    0.01476   -0.00973   -0.01666
 27 Cu   -0.02927    0.04044    0.01061
 28 Cu    0.02732   -0.00077    0.06665
 29 Cu   -0.04827   -0.00244   -0.00897
 30 Cu   -0.00298    0.00307    0.00472
 31 Cu   -0.16910    0.14964    0.09107
 32 Cu   -0.06092   -0.05863    0.05787
 33 Cu    0.00213    0.08186   -0.12627
 34 Cu   -0.01046   -0.02090    0.00786
 35 Cu   -0.05035    0.20004   -0.10035
 36 N    -0.00247    0.03480   -0.07712
 37 O     0.13146    0.13881    0.15164
 38 C     0.06621    0.10495    0.03308
 39 N     0.00215    0.00893    0.01373

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823857    3.161978   17.948578    ( 0.0000,  0.0000,  0.0000)
  37 O      2.426843    2.073916   20.061813    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621836    2.613121   19.027207    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118401    0.629135   17.436520    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:43:26  -3.99   +inf  -146.019665    3      1      
iter:   2  22:45:02  -4.95  -3.63  -146.019270    2      1      
iter:   3  22:46:39  -5.45  -3.73  -146.018830    3      1      
iter:   4  22:48:16  -5.04  -3.92  -146.018158    3      1      
iter:   5  22:49:52  -5.61  -4.20  -146.018117    2      1      
iter:   6  22:51:29  -6.00  -4.19  -146.018062    2      1      
iter:   7  22:53:06  -6.16  -4.48  -146.018029    2      1      
iter:   8  22:54:43  -6.13  -4.49  -146.018085    2      1      
iter:   9  22:56:19  -6.42  -4.70  -146.018121    2      1      
iter:  10  22:57:56  -6.85  -4.71  -146.018076    2      1      
iter:  11  22:59:29  -6.77  -4.82  -146.018062    2      1      
iter:  12  23:00:59  -6.95  -4.82  -146.018046    2      1      
iter:  13  23:02:31  -7.85  -5.01  -146.018048    2      1      

Converged after 13 iterations.

Dipole moment: (-0.430843, -4.977710, -0.553302) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.158390
Potential:     +337.011839
External:        +0.000000
XC:             -31.418797
Entropy (-ST):   -0.368481
Local:           +6.731540
--------------------------
Free energy:   -146.202288
Extrapolated:  -146.018048

Fermi level: -5.23725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80476    0.22146
  0   207     -5.67732    0.21953
  0   208     -5.55827    0.21360
  0   209     -5.38072    0.17948

  1   206     -5.55953    0.42742
  1   207     -5.30633    0.29607
  1   208     -5.19791    0.17907
  1   209     -5.03812    0.05339



Forces in eV/Ang:
  0 Cu    0.01324    0.00823    0.07748
  1 Cu   -0.01001   -0.03883   -0.16726
  2 Cu   -0.00154    0.00612    0.01213
  3 Cu    0.00357   -0.00099   -0.03485
  4 Cu   -0.06347    0.08598   -0.01384
  5 Cu    0.05019   -0.05952   -0.11455
  6 Cu    0.00525   -0.00107    0.00511
  7 Cu   -0.02477   -0.00164    0.01245
  8 Cu    0.05919   -0.09047    0.00261
  9 Cu   -0.12859    0.09208   -0.07974
 10 Cu    0.00103    0.00225   -0.00543
 11 Cu    0.01295   -0.01946    0.00092
 12 Cu    0.07894   -0.00401    0.02162
 13 Cu   -0.00104    0.11473    0.02438
 14 Cu   -0.00568    0.00122    0.01108
 15 Cu    0.01683    0.01134   -0.02010
 16 Cu    0.03912    0.05356    0.04194
 17 Cu    0.03893   -0.01752    0.05699
 18 Cu   -0.00450    0.00719   -0.01226
 19 Cu   -0.00709    0.01826   -0.06156
 20 Cu    0.00745    0.01611    0.05260
 21 Cu    0.09847    0.06311   -0.09392
 22 Cu    0.00679   -0.01304    0.00847
 23 Cu   -0.03180    0.01187   -0.01321
 24 Cu   -0.09009   -0.01258    0.00975
 25 Cu    0.01975   -0.03753   -0.03054
 26 Cu    0.01408   -0.00968   -0.01659
 27 Cu   -0.02871    0.03991    0.00433
 28 Cu    0.02729   -0.00086    0.06758
 29 Cu   -0.04835   -0.00241   -0.00830
 30 Cu   -0.00388    0.00304    0.00482
 31 Cu   -0.16457    0.14530    0.08255
 32 Cu   -0.06075   -0.05868    0.05864
 33 Cu    0.00220    0.08189   -0.12573
 34 Cu   -0.01000   -0.02163    0.00826
 35 Cu   -0.05113    0.21448   -0.11005
 36 N    -0.02535   -0.01312    0.10659
 37 O     0.10718    0.25280    0.00631
 38 C     0.04684    0.11131    0.03377
 39 N    -0.00629   -0.01977   -0.00035

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823977    3.162126   17.950415    ( 0.0000,  0.0000,  0.0000)
  37 O      2.424485    2.074824   20.061236    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621067    2.613127   19.027535    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118299    0.628699   17.436406    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:06:27  -4.41   +inf  -146.019101    3      1      
iter:   2  23:08:03  -5.35  -3.79  -146.018505    2      1      
iter:   3  23:09:39  -5.91  -4.04  -146.018208    2      1      
iter:   4  23:11:15  -5.36  -4.25  -146.018083    3      1      
iter:   5  23:12:52  -5.98  -4.41  -146.018080    2      1      
iter:   6  23:14:28  -6.42  -4.44  -146.018079    2      1      
iter:   7  23:16:05  -6.54  -4.62  -146.018092    2      1      
iter:   8  23:17:41  -6.84  -4.63  -146.018067    2      1      
iter:   9  23:19:18  -6.83  -4.84  -146.018056    2      1      
iter:  10  23:20:54  -7.76  -4.94  -146.018057    2      1      

Converged after 10 iterations.

Dipole moment: (-0.429090, -4.981411, -0.554302) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.172348
Potential:     +337.025997
External:        +0.000000
XC:             -31.440640
Entropy (-ST):   -0.368486
Local:           +6.753177
--------------------------
Free energy:   -146.202300
Extrapolated:  -146.018057

Fermi level: -5.23836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80628    0.22147
  0   207     -5.67839    0.21953
  0   208     -5.55920    0.21359
  0   209     -5.38192    0.17950

  1   206     -5.56062    0.42741
  1   207     -5.30743    0.29606
  1   208     -5.19903    0.17908
  1   209     -5.03932    0.05343



Forces in eV/Ang:
  0 Cu    0.01323    0.00826    0.07769
  1 Cu   -0.00995   -0.03860   -0.16734
  2 Cu   -0.00097    0.00639    0.01186
  3 Cu   -0.00298   -0.00219   -0.03777
  4 Cu   -0.06340    0.08584   -0.01405
  5 Cu    0.05071   -0.05979   -0.11442
  6 Cu    0.00546   -0.00105    0.00505
  7 Cu   -0.02489   -0.00073    0.01396
  8 Cu    0.05905   -0.09041    0.00263
  9 Cu   -0.12867    0.09242   -0.07964
 10 Cu    0.00086    0.00230   -0.00669
 11 Cu    0.01450   -0.02116    0.00133
 12 Cu    0.07890   -0.00388    0.02151
 13 Cu   -0.00131    0.11493    0.02434
 14 Cu   -0.00575    0.00215    0.01169
 15 Cu    0.02145    0.01024   -0.02112
 16 Cu    0.03921    0.05361    0.04210
 17 Cu    0.03872   -0.01756    0.05720
 18 Cu   -0.00362    0.00688   -0.01070
 19 Cu   -0.00605    0.01838   -0.06275
 20 Cu    0.00760    0.01608    0.05271
 21 Cu    0.09879    0.06285   -0.09399
 22 Cu    0.00713   -0.01315    0.00840
 23 Cu   -0.03170    0.01176   -0.01224
 24 Cu   -0.09002   -0.01253    0.00972
 25 Cu    0.01996   -0.03761   -0.03018
 26 Cu    0.01348   -0.00949   -0.01562
 27 Cu   -0.02948    0.03973    0.00627
 28 Cu    0.02711   -0.00083    0.06756
 29 Cu   -0.04867   -0.00254   -0.00862
 30 Cu   -0.00495    0.00261    0.00595
 31 Cu   -0.16863    0.14841    0.08810
 32 Cu   -0.06075   -0.05882    0.05871
 33 Cu    0.00200    0.08193   -0.12560
 34 Cu   -0.01028   -0.02235    0.00841
 35 Cu   -0.05092    0.20559   -0.10447
 36 N    -0.00567    0.01983    0.01296
 37 O     0.07998    0.19672    0.07989
 38 C     0.04340    0.10617    0.03919
 39 N    -0.00062   -0.00647    0.00466

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824096    3.162218   17.951213    ( 0.0000,  0.0000,  0.0000)
  37 O      2.423237    2.075302   20.061031    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620840    2.613098   19.027708    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118279    0.628517   17.436338    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:26:23  -5.00   +inf  -146.018364    2      1      
iter:   2  23:27:59  -5.93  -4.13  -146.018151    2      1      
iter:   3  23:29:36  -6.48  -4.33  -146.018031    2      1      
iter:   4  23:31:13  -6.13  -4.51  -146.017984    2      1      
iter:   5  23:32:50  -6.44  -4.60  -146.017969    2      1      
iter:   6  23:34:26  -6.88  -4.70  -146.017983    2      1      
iter:   7  23:36:00  -7.24  -5.05  -146.017987    2      1      
iter:   8  23:37:33  -7.21  -5.05  -146.017996    2      1      
iter:   9  23:39:06  -7.64  -5.06  -146.017999    2      1      

Converged after 9 iterations.

Dipole moment: (-0.427874, -4.982851, -0.554352) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.975514
Potential:     +336.863457
External:        +0.000000
XC:             -31.469545
Entropy (-ST):   -0.368455
Local:           +6.747830
--------------------------
Free energy:   -146.202226
Extrapolated:  -146.017999

Fermi level: -5.23798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80597    0.22147
  0   207     -5.67792    0.21953
  0   208     -5.55884    0.21359
  0   209     -5.38173    0.17957

  1   206     -5.56023    0.42741
  1   207     -5.30706    0.29607
  1   208     -5.19858    0.17901
  1   209     -5.03897    0.05345



Forces in eV/Ang:
  0 Cu    0.01328    0.00834    0.07931
  1 Cu   -0.00997   -0.03854   -0.16665
  2 Cu   -0.00050    0.00617    0.01109
  3 Cu   -0.00079   -0.00141   -0.03978
  4 Cu   -0.06337    0.08600   -0.01217
  5 Cu    0.05054   -0.05977   -0.11373
  6 Cu    0.00561   -0.00115    0.00386
  7 Cu   -0.02347   -0.00153    0.01073
  8 Cu    0.05918   -0.09056    0.00430
  9 Cu   -0.12873    0.09220   -0.07894
 10 Cu    0.00092    0.00303   -0.00727
 11 Cu    0.01409   -0.01969   -0.00132
 12 Cu    0.07884   -0.00394    0.02331
 13 Cu   -0.00141    0.11497    0.02499
 14 Cu   -0.00663    0.00162    0.01070
 15 Cu    0.01850    0.01164   -0.02260
 16 Cu    0.03911    0.05362    0.04375
 17 Cu    0.03863   -0.01772    0.05764
 18 Cu   -0.00399    0.00629   -0.01232
 19 Cu   -0.00536    0.01507   -0.06183
 20 Cu    0.00745    0.01596    0.05438
 21 Cu    0.09860    0.06276   -0.09350
 22 Cu    0.00634   -0.01295    0.00700
 23 Cu   -0.03177    0.01128   -0.01531
 24 Cu   -0.09003   -0.01250    0.01135
 25 Cu    0.02008   -0.03741   -0.02951
 26 Cu    0.01375   -0.00938   -0.01688
 27 Cu   -0.02914    0.03986    0.00281
 28 Cu    0.02718   -0.00070    0.06917
 29 Cu   -0.04839   -0.00244   -0.00798
 30 Cu   -0.00466    0.00279    0.00414
 31 Cu   -0.17052    0.14866    0.08684
 32 Cu   -0.06072   -0.05891    0.06019
 33 Cu    0.00229    0.08196   -0.12514
 34 Cu   -0.00962   -0.02199    0.00738
 35 Cu   -0.05021    0.20255   -0.10278
 36 N    -0.00070    0.03398   -0.02857
 37 O     0.07972    0.17142    0.11733
 38 C     0.04118    0.11452    0.03543
 39 N     0.00174   -0.00071    0.00431

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824259    3.162257   17.951786    ( 0.0000,  0.0000,  0.0000)
  37 O      2.422318    2.075592   20.060976    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620713    2.613033   19.027851    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118275    0.628426   17.436169    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:02  -5.25   +inf  -146.018157    3      1      
iter:   2  23:44:38  -6.20  -4.07  -146.017934    2      1      
iter:   3  23:46:15  -6.64  -4.28  -146.017850    2      1      
iter:   4  23:47:51  -6.24  -4.44  -146.017897    2      1      
iter:   5  23:49:28  -6.77  -4.82  -146.017907    2      1      
iter:   6  23:51:04  -7.28  -4.86  -146.017906    2      1      
iter:   7  23:52:36  -7.47  -5.12  -146.017910    2      1      

Converged after 7 iterations.

Dipole moment: (-0.427405, -4.983611, -0.554427) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.889713
Potential:     +336.793178
External:        +0.000000
XC:             -31.483329
Entropy (-ST):   -0.368460
Local:           +6.746184
--------------------------
Free energy:   -146.202140
Extrapolated:  -146.017910

Fermi level: -5.23824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80633    0.22147
  0   207     -5.67819    0.21953
  0   208     -5.55915    0.21359
  0   209     -5.38209    0.17961

  1   206     -5.56054    0.42742
  1   207     -5.30729    0.29603
  1   208     -5.19883    0.17899
  1   209     -5.03930    0.05347



Forces in eV/Ang:
  0 Cu    0.01329    0.00835    0.07882
  1 Cu   -0.00994   -0.03852   -0.16694
  2 Cu   -0.00053    0.00616    0.01099
  3 Cu   -0.00137   -0.00166   -0.04050
  4 Cu   -0.06336    0.08600   -0.01262
  5 Cu    0.05054   -0.05977   -0.11401
  6 Cu    0.00562   -0.00115    0.00362
  7 Cu   -0.02333   -0.00151    0.01073
  8 Cu    0.05918   -0.09055    0.00383
  9 Cu   -0.12871    0.09219   -0.07923
 10 Cu    0.00093    0.00306   -0.00732
 11 Cu    0.01375   -0.01958   -0.00125
 12 Cu    0.07884   -0.00393    0.02284
 13 Cu   -0.00142    0.11499    0.02471
 14 Cu   -0.00665    0.00171    0.01080
 15 Cu    0.01844    0.01201   -0.02278
 16 Cu    0.03911    0.05361    0.04328
 17 Cu    0.03862   -0.01775    0.05732
 18 Cu   -0.00390    0.00617   -0.01216
 19 Cu   -0.00499    0.01426   -0.06125
 20 Cu    0.00747    0.01596    0.05393
 21 Cu    0.09857    0.06274   -0.09372
 22 Cu    0.00632   -0.01298    0.00681
 23 Cu   -0.03134    0.01098   -0.01532
 24 Cu   -0.09004   -0.01251    0.01086
 25 Cu    0.02007   -0.03736   -0.02981
 26 Cu    0.01378   -0.00938   -0.01714
 27 Cu   -0.02908    0.03971    0.00277
 28 Cu    0.02717   -0.00071    0.06868
 29 Cu   -0.04837   -0.00245   -0.00825
 30 Cu   -0.00479    0.00277    0.00430
 31 Cu   -0.17175    0.14929    0.08797
 32 Cu   -0.06074   -0.05891    0.05973
 33 Cu    0.00231    0.08195   -0.12546
 34 Cu   -0.00957   -0.02194    0.00731
 35 Cu   -0.04976    0.20035   -0.10084
 36 N     0.00234    0.04339   -0.05743
 37 O     0.08098    0.15587    0.13784
 38 C     0.03877    0.11759    0.03491
 39 N     0.00340    0.00309    0.00498

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824266    3.162235   17.951592    ( 0.0000,  0.0000,  0.0000)
  37 O      2.422516    2.075502   20.061026    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620796    2.613029   19.027800    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118298    0.628482   17.436110    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:58:04  -5.95   +inf  -146.017892    2      1      
iter:   2  23:59:41  -7.05  -4.51  -146.017883    2      1      
iter:   3  00:01:18  -6.63  -4.63  -146.017910    2      1      
iter:   4  00:02:55  -7.84  -4.94  -146.017914    2      1      

Converged after 4 iterations.

Dipole moment: (-0.428091, -4.983224, -0.554258) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.038922
Potential:     +336.933243
External:        +0.000000
XC:             -31.465927
Entropy (-ST):   -0.368502
Local:           +6.737944
--------------------------
Free energy:   -146.202165
Extrapolated:  -146.017914

Fermi level: -5.23821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80644    0.22147
  0   207     -5.67829    0.21953
  0   208     -5.55901    0.21359
  0   209     -5.38193    0.17956

  1   206     -5.56050    0.42742
  1   207     -5.30724    0.29601
  1   208     -5.19886    0.17906
  1   209     -5.03927    0.05347



Forces in eV/Ang:
  0 Cu    0.01330    0.00822    0.07812
  1 Cu   -0.00990   -0.03859   -0.16710
  2 Cu   -0.00099    0.00603    0.01134
  3 Cu   -0.00609   -0.00375   -0.03901
  4 Cu   -0.06348    0.08580   -0.01372
  5 Cu    0.05094   -0.05987   -0.11432
  6 Cu    0.00552   -0.00102    0.00486
  7 Cu   -0.02469   -0.00075    0.01601
  8 Cu    0.05892   -0.09043    0.00287
  9 Cu   -0.12873    0.09261   -0.07968
 10 Cu    0.00069    0.00251   -0.00690
 11 Cu    0.01378   -0.02164    0.00292
 12 Cu    0.07887   -0.00379    0.02187
 13 Cu   -0.00141    0.11498    0.02451
 14 Cu   -0.00598    0.00211    0.01135
 15 Cu    0.02341    0.01034   -0.02029
 16 Cu    0.03926    0.05355    0.04249
 17 Cu    0.03872   -0.01758    0.05745
 18 Cu   -0.00352    0.00687   -0.01119
 19 Cu   -0.00414    0.01923   -0.05981
 20 Cu    0.00776    0.01615    0.05295
 21 Cu    0.09894    0.06287   -0.09371
 22 Cu    0.00704   -0.01305    0.00837
 23 Cu   -0.03078    0.01112   -0.00966
 24 Cu   -0.09007   -0.01258    0.01005
 25 Cu    0.02001   -0.03780   -0.03034
 26 Cu    0.01380   -0.00979   -0.01636
 27 Cu   -0.02928    0.03952    0.00810
 28 Cu    0.02715   -0.00084    0.06783
 29 Cu   -0.04890   -0.00257   -0.00842
 30 Cu   -0.00507    0.00282    0.00562
 31 Cu   -0.17089    0.14995    0.09005
 32 Cu   -0.06077   -0.05877    0.05909
 33 Cu    0.00191    0.08195   -0.12533
 34 Cu   -0.01008   -0.02210    0.00802
 35 Cu   -0.05040    0.19946   -0.10004
 36 N    -0.00346    0.04059   -0.07306
 37 O     0.10654    0.14588    0.14387
 38 C     0.04836    0.11211    0.03410
 39 N     0.00277    0.00671    0.01502

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824446    3.162160   17.951220    ( 0.0000,  0.0000,  0.0000)
  37 O      2.422402    2.075273   20.061285    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621022    2.612917   19.027766    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118409    0.628692   17.435721    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:09:59  -5.31   +inf  -146.018217    3      1      
iter:   2  00:11:35  -6.41  -4.17  -146.018181    2      1      
iter:   3  00:13:11  -6.72  -4.27  -146.018103    2      1      
iter:   4  00:14:47  -5.82  -4.40  -146.017899    2      1      
iter:   5  00:16:24  -6.62  -4.90  -146.017895    2      1      
iter:   6  00:18:01  -6.89  -4.90  -146.017908    2      1      
iter:   7  00:19:37  -7.62  -5.19  -146.017902    2      1      

Converged after 7 iterations.

Dipole moment: (-0.428800, -4.981305, -0.554155) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.078976
Potential:     +336.966949
External:        +0.000000
XC:             -31.455764
Entropy (-ST):   -0.368488
Local:           +6.734133
--------------------------
Free energy:   -146.202146
Extrapolated:  -146.017902

Fermi level: -5.23804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80623    0.22147
  0   207     -5.67803    0.21953
  0   208     -5.55888    0.21359
  0   209     -5.38177    0.17956

  1   206     -5.56034    0.42742
  1   207     -5.30706    0.29600
  1   208     -5.19866    0.17902
  1   209     -5.03916    0.05350



Forces in eV/Ang:
  0 Cu    0.01334    0.00824    0.07866
  1 Cu   -0.00990   -0.03855   -0.16683
  2 Cu   -0.00085    0.00607    0.01022
  3 Cu   -0.00465   -0.00355   -0.03909
  4 Cu   -0.06347    0.08591   -0.01299
  5 Cu    0.05087   -0.05989   -0.11401
  6 Cu    0.00561   -0.00103    0.00370
  7 Cu   -0.02407   -0.00100    0.01512
  8 Cu    0.05899   -0.09050    0.00347
  9 Cu   -0.12880    0.09249   -0.07940
 10 Cu    0.00076    0.00269   -0.00772
 11 Cu    0.01345   -0.02067    0.00252
 12 Cu    0.07883   -0.00386    0.02254
 13 Cu   -0.00151    0.11501    0.02483
 14 Cu   -0.00631    0.00189    0.00998
 15 Cu    0.02250    0.01051   -0.02102
 16 Cu    0.03919    0.05355    0.04306
 17 Cu    0.03868   -0.01772    0.05770
 18 Cu   -0.00369    0.00675   -0.01272
 19 Cu   -0.00598    0.01853   -0.06124
 20 Cu    0.00766    0.01607    0.05356
 21 Cu    0.09882    0.06282   -0.09336
 22 Cu    0.00685   -0.01309    0.00701
 23 Cu   -0.03065    0.01101   -0.01072
 24 Cu   -0.09007   -0.01257    0.01063
 25 Cu    0.02009   -0.03768   -0.03004
 26 Cu    0.01387   -0.00972   -0.01776
 27 Cu   -0.02900    0.03921    0.00696
 28 Cu    0.02723   -0.00076    0.06837
 29 Cu   -0.04877   -0.00248   -0.00811
 30 Cu   -0.00499    0.00301    0.00386
 31 Cu   -0.16893    0.14842    0.08832
 32 Cu   -0.06075   -0.05879    0.05964
 33 Cu    0.00207    0.08201   -0.12516
 34 Cu   -0.00988   -0.02208    0.00704
 35 Cu   -0.05030    0.20306   -0.10183
 36 N    -0.00296    0.02781   -0.03162
 37 O     0.09592    0.16797    0.11414
 38 C     0.04264    0.11424    0.03619
 39 N     0.00326    0.00209    0.01540

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824442    3.162156   17.951261    ( 0.0000,  0.0000,  0.0000)
  37 O      2.422323    2.075326   20.061264    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620945    2.612916   19.027823    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118424    0.628694   17.435837    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:28:07  -5.97   +inf  -146.018088    2      1      
iter:   2  00:29:42  -7.08  -4.41  -146.017953    2      1      
iter:   3  00:31:19  -7.66  -4.76  -146.017923    2      1      

Converged after 3 iterations.

Dipole moment: (-0.429041, -4.981586, -0.555030) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.779398
Potential:     +336.687701
External:        +0.000000
XC:             -31.485273
Entropy (-ST):   -0.368480
Local:           +6.743287
--------------------------
Free energy:   -146.202163
Extrapolated:  -146.017923

Fermi level: -5.23903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80668    0.22146
  0   207     -5.67900    0.21953
  0   208     -5.56018    0.21361
  0   209     -5.38276    0.17956

  1   206     -5.56142    0.42743
  1   207     -5.30809    0.29604
  1   208     -5.19961    0.17898
  1   209     -5.04008    0.05347



Forces in eV/Ang:
  0 Cu    0.01311    0.00836    0.07679
  1 Cu   -0.00998   -0.03857   -0.16707
  2 Cu   -0.00175    0.00702    0.01240
  3 Cu   -0.00417   -0.00311   -0.04096
  4 Cu   -0.06339    0.08618   -0.01413
  5 Cu    0.04989   -0.05934   -0.11447
  6 Cu    0.00576   -0.00152    0.00573
  7 Cu   -0.02456   -0.00118    0.01097
  8 Cu    0.05935   -0.09074    0.00206
  9 Cu   -0.12853    0.09151   -0.07965
 10 Cu    0.00153    0.00256   -0.00559
 11 Cu    0.01350   -0.02132   -0.00105
 12 Cu    0.07901   -0.00412    0.02104
 13 Cu   -0.00107    0.11486    0.02425
 14 Cu   -0.00599    0.00197    0.01312
 15 Cu    0.02313    0.01064   -0.02354
 16 Cu    0.03890    0.05387    0.04144
 17 Cu    0.03862   -0.01762    0.05653
 18 Cu   -0.00475    0.00565   -0.00995
 19 Cu   -0.00310    0.02144   -0.06122
 20 Cu    0.00748    0.01585    0.05207
 21 Cu    0.09804    0.06262   -0.09447
 22 Cu    0.00588   -0.01314    0.00912
 23 Cu   -0.03035    0.01006   -0.01367
 24 Cu   -0.09005   -0.01261    0.00883
 25 Cu    0.01980   -0.03685   -0.03062
 26 Cu    0.01453   -0.00922   -0.01532
 27 Cu   -0.02904    0.04014    0.00409
 28 Cu    0.02742   -0.00063    0.06683
 29 Cu   -0.04772   -0.00235   -0.00823
 30 Cu   -0.00409    0.00240    0.00701
 31 Cu   -0.17129    0.14863    0.08770
 32 Cu   -0.06090   -0.05886    0.05766
 33 Cu    0.00264    0.08169   -0.12614
 34 Cu   -0.00972   -0.02123    0.00922
 35 Cu   -0.05086    0.20101   -0.10074
 36 N    -0.01977    0.03309   -0.03279
 37 O     0.10014    0.18080    0.09498
 38 C     0.03300    0.11741    0.04410
 39 N    -0.00003   -0.00482    0.01349

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.826530    3.160976   17.954080    ( 0.0000,  0.0000,  0.0000)
  37 O      2.414228    2.079618   20.061220    ( 0.0000,  0.0000,  0.0000)
  38 C      2.614935    2.611928   19.033565    ( 0.0000,  0.0000,  0.0000)
  39 N      1.120766    0.630361   17.446187    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:40:11  -3.10   +inf  -146.031367    3      1      
iter:   2  00:41:48  -4.07  -3.03  -146.019794    3      1      
iter:   3  00:43:24  -4.42  -3.30  -146.017299    3      1      
iter:   4  00:45:01  -4.15  -3.43  -146.014478    3      1      
iter:   5  00:46:37  -4.52  -3.58  -146.014429    3      1      
iter:   6  00:48:14  -5.10  -3.70  -146.013446    2      1      
iter:   7  00:49:51  -5.05  -3.83  -146.013172    3      1      
iter:   8  00:51:27  -5.02  -4.10  -146.013280    2      1      
iter:   9  00:53:04  -5.83  -4.04  -146.013248    2      1      
iter:  10  00:54:41  -5.23  -4.08  -146.013193    2      1      
iter:  11  00:56:18  -5.45  -4.29  -146.013317    2      1      
iter:  12  00:57:55  -6.13  -4.40  -146.013293    2      1      
iter:  13  00:59:32  -6.40  -4.45  -146.013260    2      1      
iter:  14  01:01:09  -6.49  -4.47  -146.013170    2      1      
iter:  15  01:02:46  -7.25  -4.66  -146.013159    2      1      
iter:  16  01:04:23  -6.50  -4.66  -146.013118    2      1      
iter:  17  01:05:59  -6.47  -4.77  -146.013094    2      1      
iter:  18  01:07:35  -7.49  -4.88  -146.013102    2      1      

Converged after 18 iterations.

Dipole moment: (-0.430958, -4.974968, -0.541722) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.043742
Potential:     +336.919029
External:        +0.000000
XC:             -31.451356
Entropy (-ST):   -0.369091
Local:           +6.747512
--------------------------
Free energy:   -146.197648
Extrapolated:  -146.013102

Fermi level: -5.22458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78983    0.22145
  0   207     -5.66432    0.21952
  0   208     -5.54439    0.21350
  0   209     -5.36558    0.17862

  1   206     -5.54560    0.42721
  1   207     -5.29462    0.29701
  1   208     -5.18495    0.17876
  1   209     -5.02553    0.05342



Forces in eV/Ang:
  0 Cu    0.01369    0.00843    0.07867
  1 Cu   -0.00987   -0.03858   -0.16690
  2 Cu   -0.00103    0.00648    0.01221
  3 Cu    0.08684    0.04534    0.03149
  4 Cu   -0.06321    0.08548   -0.01310
  5 Cu    0.05067   -0.05982   -0.11409
  6 Cu    0.00529   -0.00080    0.00473
  7 Cu   -0.02349   -0.00164    0.01615
  8 Cu    0.05880   -0.08992    0.00360
  9 Cu   -0.12879    0.09231   -0.07949
 10 Cu    0.00151    0.00221   -0.00582
 11 Cu    0.01296   -0.01950    0.00478
 12 Cu    0.07842   -0.00346    0.02246
 13 Cu   -0.00132    0.11481    0.02467
 14 Cu   -0.00525    0.00226    0.01182
 15 Cu   -0.01385    0.02451    0.00442
 16 Cu    0.03935    0.05296    0.04297
 17 Cu    0.03883   -0.01740    0.05730
 18 Cu   -0.00347    0.00731   -0.01106
 19 Cu    0.00030   -0.00874   -0.03018
 20 Cu    0.00777    0.01621    0.05349
 21 Cu    0.09889    0.06290   -0.09347
 22 Cu    0.00747   -0.01342    0.00755
 23 Cu   -0.03004    0.01025   -0.00937
 24 Cu   -0.09002   -0.01257    0.01057
 25 Cu    0.01985   -0.03779   -0.03013
 26 Cu    0.01343   -0.00952   -0.01662
 27 Cu   -0.02938    0.03997    0.00778
 28 Cu    0.02685   -0.00112    0.06817
 29 Cu   -0.04897   -0.00239   -0.00805
 30 Cu   -0.00480    0.00255    0.00669
 31 Cu   -0.17747    0.15079    0.10615
 32 Cu   -0.06079   -0.05862    0.05955
 33 Cu    0.00178    0.08170   -0.12519
 34 Cu   -0.01058   -0.02199    0.00719
 35 Cu   -0.05171    0.18925   -0.08175
 36 N    -0.10438   -0.05190    0.14763
 37 O     0.04674   -0.11045    0.65468
 38 C     0.21346    0.50511   -0.72976
 39 N    -0.12717   -0.07237   -0.15199

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824051    3.162272   17.951554    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421779    2.075750   20.060737    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620425    2.613039   19.028022    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118364    0.628485   17.435936    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:27:19  -3.16   +inf  -146.036041    3      1      
iter:   2  01:28:56  -4.11  -3.11  -146.026045    3      1      
iter:   3  01:30:32  -4.48  -3.34  -146.021818    3      1      
iter:   4  01:32:05  -4.23  -3.47  -146.018842    3      1      
iter:   5  01:33:43  -4.75  -3.66  -146.018450    3      1      
iter:   6  01:35:20  -5.14  -3.72  -146.018210    2      1      
iter:   7  01:36:57  -5.15  -3.88  -146.017985    3      1      
iter:   8  01:38:34  -5.13  -4.07  -146.018298    3      1      
iter:   9  01:40:11  -5.76  -3.97  -146.018274    2      1      
iter:  10  01:41:48  -5.35  -4.01  -146.017802    3      1      
iter:  11  01:43:25  -5.93  -4.39  -146.017788    2      1      
iter:  12  01:45:02  -6.51  -4.43  -146.017817    2      1      
iter:  13  01:46:39  -6.83  -4.51  -146.017813    2      1      
iter:  14  01:48:16  -7.33  -4.56  -146.017810    2      1      
iter:  15  01:49:53  -6.62  -4.61  -146.017860    2      1      
iter:  16  01:51:30  -6.79  -4.52  -146.017853    2      1      
iter:  17  01:53:07  -7.35  -4.82  -146.017854    2      1      
iter:  18  01:54:43  -6.99  -4.88  -146.017828    2      1      
iter:  19  01:56:18  -7.11  -5.03  -146.017820    2      1      
iter:  20  01:57:52  -8.10  -5.13  -146.017821    2      1      

Converged after 20 iterations.

Dipole moment: (-0.427465, -4.983630, -0.553181) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.925619
Potential:     +336.834785
External:        +0.000000
XC:             -31.480519
Entropy (-ST):   -0.368510
Local:           +6.737787
--------------------------
Free energy:   -146.202075
Extrapolated:  -146.017821

Fermi level: -5.23677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80478    0.22147
  0   207     -5.67679    0.21953
  0   208     -5.55754    0.21358
  0   209     -5.38038    0.17952

  1   206     -5.55900    0.42741
  1   207     -5.30583    0.29605
  1   208     -5.19739    0.17903
  1   209     -5.03783    0.05347



Forces in eV/Ang:
  0 Cu    0.01327    0.00822    0.07923
  1 Cu   -0.00994   -0.03858   -0.16691
  2 Cu   -0.00085    0.00616    0.01176
  3 Cu   -0.00601   -0.00377   -0.04182
  4 Cu   -0.06343    0.08588   -0.01222
  5 Cu    0.05065   -0.05969   -0.11392
  6 Cu    0.00564   -0.00116    0.00406
  7 Cu   -0.02374   -0.00144    0.01357
  8 Cu    0.05895   -0.09048    0.00419
  9 Cu   -0.12867    0.09224   -0.07924
 10 Cu    0.00112    0.00297   -0.00643
 11 Cu    0.01455   -0.01971    0.00123
 12 Cu    0.07883   -0.00387    0.02318
 13 Cu   -0.00126    0.11498    0.02491
 14 Cu   -0.00633    0.00142    0.01107
 15 Cu    0.02281    0.00984   -0.02306
 16 Cu    0.03922    0.05360    0.04368
 17 Cu    0.03874   -0.01752    0.05760
 18 Cu   -0.00430    0.00675   -0.01232
 19 Cu   -0.00567    0.01804   -0.06244
 20 Cu    0.00765    0.01605    0.05431
 21 Cu    0.09876    0.06280   -0.09336
 22 Cu    0.00665   -0.01310    0.00748
 23 Cu   -0.03189    0.01137   -0.01228
 24 Cu   -0.09000   -0.01257    0.01133
 25 Cu    0.01990   -0.03758   -0.02989
 26 Cu    0.01390   -0.00956   -0.01711
 27 Cu   -0.02936    0.04003    0.00590
 28 Cu    0.02715   -0.00070    0.06913
 29 Cu   -0.04866   -0.00248   -0.00792
 30 Cu   -0.00445    0.00271    0.00381
 31 Cu   -0.17024    0.14856    0.08896
 32 Cu   -0.06070   -0.05883    0.06022
 33 Cu    0.00203    0.08184   -0.12529
 34 Cu   -0.01018   -0.02183    0.00731
 35 Cu   -0.05030    0.20195   -0.10128
 36 N     0.00273    0.03335   -0.04726
 37 O     0.09742    0.13184    0.17124
 38 C     0.04920    0.14379   -0.01778
 39 N     0.00197    0.00152    0.00716

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824205    3.162315   17.951533    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421702    2.075619   20.061017    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620401    2.613224   19.027863    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118368    0.628487   17.435849    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:14:18  -5.69   +inf  -146.017988    2      1      
iter:   2  02:15:54  -6.75  -4.22  -146.018003    2      1      
iter:   3  02:17:30  -7.23  -4.41  -146.017994    2      1      
iter:   4  02:19:07  -6.02  -4.52  -146.017856    2      1      
iter:   5  02:20:41  -6.97  -4.77  -146.017865    2      1      
iter:   6  02:22:15  -7.46  -4.94  -146.017866    2      1      

Converged after 6 iterations.

Dipole moment: (-0.427731, -4.983402, -0.553506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.989874
Potential:     +336.890548
External:        +0.000000
XC:             -31.468611
Entropy (-ST):   -0.368498
Local:           +6.734321
--------------------------
Free energy:   -146.202115
Extrapolated:  -146.017866

Fermi level: -5.23756

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80576    0.22147
  0   207     -5.67759    0.21953
  0   208     -5.55837    0.21359
  0   209     -5.38135    0.17958

  1   206     -5.55988    0.42742
  1   207     -5.30655    0.29597
  1   208     -5.19818    0.17902
  1   209     -5.03867    0.05350



Forces in eV/Ang:
  0 Cu    0.01329    0.00824    0.07778
  1 Cu   -0.00994   -0.03859   -0.16724
  2 Cu   -0.00133    0.00649    0.01062
  3 Cu   -0.00603   -0.00372   -0.03909
  4 Cu   -0.06341    0.08588   -0.01379
  5 Cu    0.05072   -0.05981   -0.11434
  6 Cu    0.00573   -0.00109    0.00446
  7 Cu   -0.02462   -0.00054    0.01537
  8 Cu    0.05895   -0.09048    0.00263
  9 Cu   -0.12873    0.09241   -0.07966
 10 Cu    0.00117    0.00237   -0.00766
 11 Cu    0.01461   -0.02125    0.00267
 12 Cu    0.07881   -0.00386    0.02169
 13 Cu   -0.00142    0.11493    0.02441
 14 Cu   -0.00593    0.00178    0.01059
 15 Cu    0.02355    0.00997   -0.02030
 16 Cu    0.03920    0.05360    0.04223
 17 Cu    0.03862   -0.01768    0.05711
 18 Cu   -0.00419    0.00674   -0.01183
 19 Cu   -0.00611    0.01818   -0.06018
 20 Cu    0.00767    0.01604    0.05277
 21 Cu    0.09872    0.06283   -0.09395
 22 Cu    0.00674   -0.01316    0.00776
 23 Cu   -0.03154    0.01125   -0.01058
 24 Cu   -0.09000   -0.01259    0.00975
 25 Cu    0.02006   -0.03760   -0.03018
 26 Cu    0.01398   -0.00970   -0.01663
 27 Cu   -0.02967    0.03977    0.00739
 28 Cu    0.02714   -0.00069    0.06756
 29 Cu   -0.04857   -0.00248   -0.00856
 30 Cu   -0.00458    0.00272    0.00473
 31 Cu   -0.16913    0.14835    0.09008
 32 Cu   -0.06072   -0.05884    0.05870
 33 Cu    0.00213    0.08205   -0.12567
 34 Cu   -0.01026   -0.02183    0.00765
 35 Cu   -0.05064    0.20325   -0.10160
 36 N    -0.00331    0.03207   -0.03360
 37 O     0.09320    0.14636    0.15541
 38 C     0.04269    0.13026    0.01433
 39 N     0.00360    0.00368    0.02035

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824270    3.162435   17.951559    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421530    2.075310   20.061651    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620174    2.613543   19.027698    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118397    0.628481   17.435859    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:27:39  -5.26   +inf  -146.018101    3      1      
iter:   2  02:29:16  -6.30  -4.01  -146.018096    2      1      
iter:   3  02:30:52  -6.47  -4.14  -146.018066    2      1      
iter:   4  02:32:27  -5.84  -4.33  -146.017879    3      1      
iter:   5  02:34:03  -6.27  -4.50  -146.017860    2      1      
iter:   6  02:35:38  -6.89  -4.54  -146.017870    2      1      
iter:   7  02:37:11  -6.58  -4.87  -146.017911    2      1      
iter:   8  02:38:44  -7.07  -5.01  -146.017917    2      1      
iter:   9  02:40:17  -7.15  -4.99  -146.017878    2      1      
iter:  10  02:41:50  -7.38  -5.14  -146.017871    2      1      
iter:  11  02:43:22  -7.98  -5.19  -146.017870    2      1      

Converged after 11 iterations.

Dipole moment: (-0.428127, -4.982563, -0.556313) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.989093
Potential:     +336.878295
External:        +0.000000
XC:             -31.459998
Entropy (-ST):   -0.368484
Local:           +6.737168
--------------------------
Free energy:   -146.202112
Extrapolated:  -146.017870

Fermi level: -5.24037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80859    0.22147
  0   207     -5.68035    0.21953
  0   208     -5.56125    0.21359
  0   209     -5.38424    0.17961

  1   206     -5.56270    0.42742
  1   207     -5.30937    0.29598
  1   208     -5.20099    0.17903
  1   209     -5.04145    0.05349



Forces in eV/Ang:
  0 Cu    0.01329    0.00828    0.07861
  1 Cu   -0.00987   -0.03859   -0.16679
  2 Cu   -0.00102    0.00621    0.01091
  3 Cu   -0.00433   -0.00345   -0.04098
  4 Cu   -0.06346    0.08595   -0.01290
  5 Cu    0.05062   -0.05971   -0.11398
  6 Cu    0.00562   -0.00107    0.00422
  7 Cu   -0.02427   -0.00106    0.01284
  8 Cu    0.05906   -0.09054    0.00350
  9 Cu   -0.12866    0.09231   -0.07928
 10 Cu    0.00111    0.00274   -0.00702
 11 Cu    0.01319   -0.02057    0.00058
 12 Cu    0.07889   -0.00390    0.02259
 13 Cu   -0.00137    0.11492    0.02486
 14 Cu   -0.00618    0.00180    0.01112
 15 Cu    0.02232    0.01113   -0.02242
 16 Cu    0.03915    0.05358    0.04305
 17 Cu    0.03868   -0.01770    0.05749
 18 Cu   -0.00397    0.00652   -0.01187
 19 Cu   -0.00452    0.01772   -0.06157
 20 Cu    0.00761    0.01607    0.05363
 21 Cu    0.09858    0.06284   -0.09355
 22 Cu    0.00658   -0.01310    0.00749
 23 Cu   -0.03073    0.01083   -0.01308
 24 Cu   -0.09009   -0.01257    0.01062
 25 Cu    0.01995   -0.03751   -0.03002
 26 Cu    0.01391   -0.00958   -0.01716
 27 Cu   -0.02934    0.03972    0.00480
 28 Cu    0.02724   -0.00076    0.06842
 29 Cu   -0.04853   -0.00248   -0.00801
 30 Cu   -0.00472    0.00270    0.00492
 31 Cu   -0.17112    0.14927    0.08821
 32 Cu   -0.06077   -0.05881    0.05952
 33 Cu    0.00220    0.08194   -0.12528
 34 Cu   -0.00996   -0.02187    0.00746
 35 Cu   -0.04997    0.20086   -0.10216
 36 N    -0.00497    0.03909   -0.05843
 37 O     0.11197    0.19851    0.05676
 38 C     0.02888    0.07819    0.10990
 39 N     0.00201    0.00326    0.01388

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824183    3.162334   17.951548    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421561    2.075432   20.061406    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620109    2.613370   19.027860    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118396    0.628495   17.435853    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:47:20  -5.95   +inf  -146.018014    2      1      
iter:   2  02:48:57  -6.95  -4.42  -146.017943    2      1      
iter:   3  02:50:34  -7.13  -4.61  -146.017881    2      1      
iter:   4  02:52:08  -6.54  -4.79  -146.017872    2      1      
iter:   5  02:53:43  -7.16  -4.96  -146.017870    2      1      
iter:   6  02:55:17  -7.65  -4.99  -146.017879    2      1      

Converged after 6 iterations.

Dipole moment: (-0.428262, -4.982400, -0.556242) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.996533
Potential:     +336.879567
External:        +0.000000
XC:             -31.465399
Entropy (-ST):   -0.368475
Local:           +6.748724
--------------------------
Free energy:   -146.202117
Extrapolated:  -146.017879

Fermi level: -5.24012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80814    0.22147
  0   207     -5.68004    0.21952
  0   208     -5.56106    0.21360
  0   209     -5.38391    0.17958

  1   206     -5.56243    0.42742
  1   207     -5.30915    0.29601
  1   208     -5.20071    0.17899
  1   209     -5.04120    0.05348



Forces in eV/Ang:
  0 Cu    0.01328    0.00831    0.07891
  1 Cu   -0.00996   -0.03854   -0.16687
  2 Cu   -0.00070    0.00605    0.01098
  3 Cu   -0.00393   -0.00297   -0.04121
  4 Cu   -0.06340    0.08594   -0.01265
  5 Cu    0.05070   -0.05982   -0.11404
  6 Cu    0.00563   -0.00116    0.00406
  7 Cu   -0.02388   -0.00136    0.01175
  8 Cu    0.05909   -0.09053    0.00379
  9 Cu   -0.12876    0.09233   -0.07931
 10 Cu    0.00071    0.00298   -0.00718
 11 Cu    0.01367   -0.02021   -0.00031
 12 Cu    0.07885   -0.00389    0.02283
 13 Cu   -0.00143    0.11499    0.02472
 14 Cu   -0.00652    0.00179    0.01062
 15 Cu    0.02166    0.01046   -0.02378
 16 Cu    0.03916    0.05359    0.04333
 17 Cu    0.03865   -0.01768    0.05741
 18 Cu   -0.00381    0.00643   -0.01220
 19 Cu   -0.00442    0.01778   -0.06174
 20 Cu    0.00755    0.01601    0.05389
 21 Cu    0.09874    0.06277   -0.09366
 22 Cu    0.00661   -0.01302    0.00731
 23 Cu   -0.03101    0.01095   -0.01387
 24 Cu   -0.09004   -0.01253    0.01093
 25 Cu    0.02008   -0.03755   -0.02994
 26 Cu    0.01390   -0.00957   -0.01705
 27 Cu   -0.02872    0.03953    0.00382
 28 Cu    0.02718   -0.00073    0.06870
 29 Cu   -0.04857   -0.00247   -0.00822
 30 Cu   -0.00485    0.00293    0.00446
 31 Cu   -0.17130    0.14948    0.08776
 32 Cu   -0.06073   -0.05886    0.05985
 33 Cu    0.00215    0.08197   -0.12532
 34 Cu   -0.00965   -0.02201    0.00750
 35 Cu   -0.05027    0.20052   -0.10089
 36 N    -0.00482    0.03802   -0.06036
 37 O     0.10857    0.19007    0.06680
 38 C     0.03134    0.08573    0.08642
 39 N     0.00009    0.00168    0.01218

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.811562    3.149693   17.949599    ( 0.0000,  0.0000,  0.0000)
  37 O      2.427554    2.092384   20.025675    ( 0.0000,  0.0000,  0.0000)
  38 C      2.613055    2.590857   19.047511    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117484    0.629543   17.434075    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:02:14  -1.77   +inf  -146.835542    34     1      
iter:   2  03:03:50  -2.72  -2.18  -146.301427    3      1      
iter:   3  03:05:24  -3.11  -2.46  -146.137917    3      1      
iter:   4  03:07:02  -2.35  -2.59  -145.851512    34     1      
iter:   5  03:08:39  -2.87  -2.66  -145.824269    3      1      
iter:   6  03:10:16  -3.22  -2.69  -145.786270    3      1      
iter:   7  03:11:52  -3.38  -3.03  -145.775955    3      1      
iter:   8  03:13:29  -3.57  -3.06  -145.768400    3      1      
iter:   9  03:15:06  -3.68  -3.22  -145.768025    3      1      
iter:  10  03:16:43  -4.22  -3.26  -145.764873    3      1      
iter:  11  03:18:20  -3.63  -3.32  -145.767887    3      1      
iter:  12  03:19:57  -4.30  -3.46  -145.763426    3      1      
iter:  13  03:21:34  -4.82  -3.60  -145.764183    3      1      
iter:  14  03:23:10  -5.01  -3.62  -145.762853    3      1      
iter:  15  03:24:47  -4.66  -3.71  -145.761779    2      1      
iter:  16  03:26:24  -5.43  -3.82  -145.761669    2      1      
iter:  17  03:28:00  -5.48  -3.84  -145.761344    2      1      
iter:  18  03:29:37  -5.32  -3.93  -145.761208    2      1      
iter:  19  03:31:12  -5.29  -4.00  -145.761391    2      1      
iter:  20  03:32:47  -5.92  -4.12  -145.761427    2      1      
iter:  21  03:34:22  -6.56  -4.14  -145.761408    2      1      
iter:  22  03:35:57  -6.40  -4.19  -145.761358    2      1      
iter:  23  03:37:32  -6.57  -4.30  -145.761340    2      1      
iter:  24  03:39:05  -6.24  -4.29  -145.761314    2      1      
iter:  25  03:40:38  -5.51  -4.26  -145.761400    2      1      
iter:  26  03:42:11  -6.60  -4.39  -145.761374    2      1      
iter:  27  03:43:43  -6.67  -4.44  -145.761349    2      1      
iter:  28  03:45:16  -7.29  -4.57  -145.761366    2      1      
iter:  29  03:46:48  -6.75  -4.62  -145.761327    2      1      
iter:  30  03:48:21  -6.97  -4.71  -145.761317    2      1      
iter:  31  03:49:53  -6.83  -4.74  -145.761341    2      1      
iter:  32  03:51:26  -7.40  -5.01  -145.761339    2      1      
iter:  33  03:52:58  -7.73  -5.09  -145.761347    2      1      

Converged after 33 iterations.

Dipole moment: (-0.416528, -5.025617, -0.392776) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -451.347830
Potential:     +331.737414
External:        +0.000000
XC:             -32.695611
Entropy (-ST):   -0.369591
Local:           +6.729476
--------------------------
Free energy:   -145.946142
Extrapolated:  -145.761347

Fermi level: -5.06226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.61341    0.22133
  0   207     -5.50024    0.21947
  0   208     -5.38509    0.21375
  0   209     -5.19421    0.17535

  1   206     -5.38052    0.42674
  1   207     -5.13424    0.29892
  1   208     -5.02141    0.17746
  1   209     -4.86213    0.05292



Forces in eV/Ang:
  0 Cu    0.01343    0.00834    0.07848
  1 Cu   -0.01012   -0.03845   -0.16552
  2 Cu    0.00052    0.00891    0.01367
  3 Cu   -0.01968   -0.01366   -0.05474
  4 Cu   -0.06287    0.08580   -0.01243
  5 Cu    0.04999   -0.06045   -0.11377
  6 Cu    0.00676   -0.00096    0.00637
  7 Cu   -0.02665   -0.00119    0.00354
  8 Cu    0.05959   -0.08968    0.00411
  9 Cu   -0.12904    0.09207   -0.07879
 10 Cu    0.00230    0.00223   -0.00816
 11 Cu    0.00958   -0.02336   -0.00072
 12 Cu    0.07865   -0.00359    0.02260
 13 Cu   -0.00172    0.11412    0.02417
 14 Cu   -0.00512    0.00099    0.00694
 15 Cu    0.02922   -0.00142   -0.03240
 16 Cu    0.03948    0.05323    0.04238
 17 Cu    0.03910   -0.01693    0.05730
 18 Cu   -0.00380    0.00694   -0.01390
 19 Cu    0.02883    0.06023   -0.02726
 20 Cu    0.00630    0.01543    0.05407
 21 Cu    0.09881    0.06294   -0.09273
 22 Cu    0.00698   -0.01218    0.00900
 23 Cu   -0.03541    0.01557   -0.01719
 24 Cu   -0.09004   -0.01163    0.01172
 25 Cu    0.02027   -0.03724   -0.03020
 26 Cu    0.01298   -0.01018   -0.01498
 27 Cu   -0.02937    0.03859   -0.00000
 28 Cu    0.02661   -0.00162    0.06911
 29 Cu   -0.04881   -0.00189   -0.00798
 30 Cu   -0.00564    0.00342    0.00871
 31 Cu   -0.19497    0.16194    0.14353
 32 Cu   -0.06024   -0.05883    0.06055
 33 Cu    0.00174    0.08097   -0.12476
 34 Cu   -0.01085   -0.02185    0.00705
 35 Cu   -0.05072    0.18913   -0.05098
 36 N     0.10510   -0.27278    0.80114
 37 O    -1.05937   -3.15007    6.79135
 38 C     1.41286    3.97967   -7.62165
 39 N     0.02965   -0.05033    0.09849

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823536    3.162257   17.951341    ( 0.0000,  0.0000,  0.0000)
  37 O      2.422082    2.075644   20.060832    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619942    2.613369   19.027731    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118277    0.628348   17.435853    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:56:52  -1.62   +inf  -147.181849    34     1      
iter:   2  03:58:28  -2.61  -2.16  -146.656639    3      1      
iter:   3  04:00:04  -2.97  -2.39  -146.429571    3      1      
iter:   4  04:01:41  -2.49  -2.55  -146.133998    35     1      
iter:   5  04:03:17  -2.82  -2.70  -146.081817    3      1      
iter:   6  04:04:53  -3.22  -2.70  -146.050062    3      1      
iter:   7  04:06:30  -3.86  -2.98  -146.042778    3      1      
iter:   8  04:08:07  -3.32  -3.00  -146.028144    3      1      
iter:   9  04:09:43  -3.74  -3.23  -146.027475    3      1      
iter:  10  04:11:20  -4.38  -3.24  -146.022334    3      1      
iter:  11  04:12:57  -4.14  -3.32  -146.020405    3      1      
iter:  12  04:14:33  -3.78  -3.33  -146.022166    2      1      
iter:  13  04:16:09  -4.43  -3.55  -146.022660    2      1      
iter:  14  04:17:46  -4.30  -3.58  -146.018399    3      1      
iter:  15  04:19:23  -4.72  -3.74  -146.018219    2      1      
iter:  16  04:20:59  -5.28  -3.81  -146.018115    2      1      
iter:  17  04:22:36  -5.32  -3.88  -146.018016    2      1      
iter:  18  04:24:12  -5.54  -4.01  -146.017952    2      1      
iter:  19  04:25:48  -6.46  -4.11  -146.017910    2      1      
iter:  20  04:27:25  -5.35  -4.11  -146.017892    2      1      
iter:  21  04:28:59  -5.96  -4.13  -146.017896    2      1      
iter:  22  04:30:31  -6.65  -4.15  -146.017887    2      1      
iter:  23  04:32:04  -6.06  -4.25  -146.017919    2      1      
iter:  24  04:33:37  -6.32  -4.30  -146.017882    2      1      
iter:  25  04:35:09  -7.16  -4.34  -146.017878    2      1      
iter:  26  04:36:40  -6.61  -4.31  -146.017884    2      1      
iter:  27  04:38:12  -6.68  -4.35  -146.017885    2      1      
iter:  28  04:39:45  -6.60  -4.45  -146.017855    2      1      
iter:  29  04:41:17  -7.06  -4.62  -146.017867    2      1      
iter:  30  04:42:50  -6.78  -4.72  -146.017896    2      1      
iter:  31  04:44:22  -6.39  -4.83  -146.017946    2      1      
iter:  32  04:45:55  -7.46  -4.86  -146.017926    2      1      

Converged after 32 iterations.

Dipole moment: (-0.427344, -4.984524, -0.553531) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.869609
Potential:     +336.789620
External:        +0.000000
XC:             -31.482278
Entropy (-ST):   -0.368413
Local:           +6.728547
--------------------------
Free energy:   -146.202133
Extrapolated:  -146.017926

Fermi level: -5.23753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80536    0.22146
  0   207     -5.67734    0.21952
  0   208     -5.55869    0.21361
  0   209     -5.38152    0.17965

  1   206     -5.55990    0.42743
  1   207     -5.30660    0.29605
  1   208     -5.19805    0.17891
  1   209     -5.03852    0.05344



Forces in eV/Ang:
  0 Cu    0.01354    0.00836    0.07803
  1 Cu   -0.00982   -0.03874   -0.16640
  2 Cu    0.00043    0.00453    0.01047
  3 Cu   -0.00293   -0.00408   -0.04246
  4 Cu   -0.06340    0.08609   -0.01390
  5 Cu    0.05076   -0.05996   -0.11393
  6 Cu    0.00555   -0.00056    0.00252
  7 Cu   -0.02262   -0.00247    0.01175
  8 Cu    0.05918   -0.09052    0.00266
  9 Cu   -0.12900    0.09258   -0.07891
 10 Cu    0.00001    0.00397   -0.00719
 11 Cu    0.01064   -0.01847   -0.00059
 12 Cu    0.07871   -0.00387    0.02190
 13 Cu   -0.00185    0.11488    0.02496
 14 Cu   -0.00762    0.00158    0.01136
 15 Cu    0.01969    0.01284   -0.02357
 16 Cu    0.03909    0.05338    0.04236
 17 Cu    0.03858   -0.01802    0.05749
 18 Cu   -0.00276    0.00582   -0.01232
 19 Cu   -0.00327    0.01601   -0.06137
 20 Cu    0.00737    0.01599    0.05271
 21 Cu    0.09859    0.06281   -0.09346
 22 Cu    0.00591   -0.01272    0.00588
 23 Cu   -0.02919    0.01037   -0.01390
 24 Cu   -0.09019   -0.01248    0.00968
 25 Cu    0.02038   -0.03755   -0.02963
 26 Cu    0.01390   -0.00999   -0.01850
 27 Cu   -0.02825    0.03910    0.00388
 28 Cu    0.02724   -0.00075    0.06753
 29 Cu   -0.04849   -0.00226   -0.00805
 30 Cu   -0.00577    0.00371    0.00493
 31 Cu   -0.17335    0.14880    0.08729
 32 Cu   -0.06064   -0.05888    0.05863
 33 Cu    0.00260    0.08222   -0.12496
 34 Cu   -0.00816   -0.02195    0.00685
 35 Cu   -0.04948    0.20281   -0.10345
 36 N     0.00560    0.03488   -0.04111
 37 O     0.09008    0.14416    0.16113
 38 C     0.04746    0.12902    0.01300
 39 N     0.00473    0.00482    0.01045

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823596    3.162319   17.951453    ( 0.0000,  0.0000,  0.0000)
  37 O      2.422023    2.075470   20.061022    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619903    2.613449   19.027768    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118299    0.628347   17.435778    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:49:48  -5.09   +inf  -146.017974    2      1      
iter:   2  04:51:24  -6.37  -4.24  -146.017938    2      1      
iter:   3  04:53:01  -6.37  -4.33  -146.017897    2      1      
iter:   4  04:54:37  -5.81  -4.50  -146.017882    2      1      
iter:   5  04:56:14  -5.94  -4.84  -146.017926    2      1      
iter:   6  04:57:50  -6.57  -4.93  -146.017934    2      1      
iter:   7  04:59:27  -7.18  -5.14  -146.017896    2      1      
iter:   8  05:01:04  -7.77  -5.32  -146.017892    2      1      

Converged after 8 iterations.

Dipole moment: (-0.427345, -4.984305, -0.554385) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.966115
Potential:     +336.866054
External:        +0.000000
XC:             -31.472123
Entropy (-ST):   -0.368462
Local:           +6.738523
--------------------------
Free energy:   -146.202123
Extrapolated:  -146.017892

Fermi level: -5.23839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80641    0.22147
  0   207     -5.67834    0.21953
  0   208     -5.55933    0.21360
  0   209     -5.38228    0.17962

  1   206     -5.56072    0.42742
  1   207     -5.30740    0.29600
  1   208     -5.19898    0.17899
  1   209     -5.03942    0.05346



Forces in eV/Ang:
  0 Cu    0.01328    0.00830    0.07805
  1 Cu   -0.00989   -0.03852   -0.16701
  2 Cu   -0.00055    0.00616    0.01122
  3 Cu   -0.00611   -0.00412   -0.04104
  4 Cu   -0.06344    0.08597   -0.01358
  5 Cu    0.05076   -0.05984   -0.11431
  6 Cu    0.00572   -0.00107    0.00437
  7 Cu   -0.02435   -0.00115    0.01425
  8 Cu    0.05912   -0.09052    0.00291
  9 Cu   -0.12873    0.09237   -0.07963
 10 Cu    0.00088    0.00299   -0.00700
 11 Cu    0.01387   -0.02050    0.00180
 12 Cu    0.07888   -0.00392    0.02198
 13 Cu   -0.00154    0.11501    0.02450
 14 Cu   -0.00643    0.00183    0.01098
 15 Cu    0.02269    0.01014   -0.02195
 16 Cu    0.03914    0.05359    0.04249
 17 Cu    0.03863   -0.01776    0.05738
 18 Cu   -0.00376    0.00632   -0.01185
 19 Cu   -0.00547    0.01730   -0.06098
 20 Cu    0.00754    0.01603    0.05299
 21 Cu    0.09870    0.06273   -0.09394
 22 Cu    0.00653   -0.01297    0.00779
 23 Cu   -0.03109    0.01118   -0.01155
 24 Cu   -0.09009   -0.01253    0.00999
 25 Cu    0.02012   -0.03751   -0.03034
 26 Cu    0.01367   -0.00959   -0.01666
 27 Cu   -0.02923    0.03968    0.00642
 28 Cu    0.02723   -0.00076    0.06784
 29 Cu   -0.04861   -0.00244   -0.00845
 30 Cu   -0.00500    0.00279    0.00488
 31 Cu   -0.17039    0.14888    0.08899
 32 Cu   -0.06074   -0.05884    0.05895
 33 Cu    0.00221    0.08197   -0.12549
 34 Cu   -0.00974   -0.02211    0.00780
 35 Cu   -0.05033    0.20251   -0.10111
 36 N     0.00781    0.04122   -0.05328
 37 O     0.09528    0.16126    0.12641
 38 C     0.04139    0.11182    0.04446
 39 N     0.00564    0.00621    0.01586

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823690    3.162363   17.951455    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421885    2.075345   20.061075    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619849    2.613509   19.027776    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118354    0.628394   17.435792    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:06:29  -6.05   +inf  -146.017805    2      1      
iter:   2  05:08:05  -7.13  -4.44  -146.017849    2      1      
iter:   3  05:09:42  -7.38  -4.62  -146.017874    2      1      
iter:   4  05:11:14  -6.90  -4.77  -146.017866    2      1      
iter:   5  05:12:45  -6.97  -5.10  -146.017874    2      1      
iter:   6  05:14:19  -7.56  -5.27  -146.017872    2      1      

Converged after 6 iterations.

Dipole moment: (-0.427666, -4.983768, -0.554594) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.972661
Potential:     +336.869718
External:        +0.000000
XC:             -31.469958
Entropy (-ST):   -0.368461
Local:           +6.739260
--------------------------
Free energy:   -146.202102
Extrapolated:  -146.017872

Fermi level: -5.23852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80656    0.22147
  0   207     -5.67846    0.21953
  0   208     -5.55947    0.21360
  0   209     -5.38241    0.17962

  1   206     -5.56085    0.42742
  1   207     -5.30755    0.29601
  1   208     -5.19910    0.17899
  1   209     -5.03955    0.05346



Forces in eV/Ang:
  0 Cu    0.01334    0.00831    0.07824
  1 Cu   -0.00986   -0.03858   -0.16672
  2 Cu   -0.00050    0.00590    0.01112
  3 Cu   -0.00572   -0.00434   -0.04172
  4 Cu   -0.06345    0.08599   -0.01342
  5 Cu    0.05071   -0.05981   -0.11398
  6 Cu    0.00565   -0.00098    0.00416
  7 Cu   -0.02413   -0.00122    0.01301
  8 Cu    0.05913   -0.09055    0.00310
  9 Cu   -0.12875    0.09239   -0.07925
 10 Cu    0.00076    0.00302   -0.00696
 11 Cu    0.01294   -0.02038    0.00071
 12 Cu    0.07887   -0.00390    0.02216
 13 Cu   -0.00154    0.11497    0.02484
 14 Cu   -0.00654    0.00183    0.01127
 15 Cu    0.02290    0.01069   -0.02285
 16 Cu    0.03914    0.05356    0.04269
 17 Cu    0.03866   -0.01778    0.05755
 18 Cu   -0.00362    0.00632   -0.01173
 19 Cu   -0.00459    0.01786   -0.06158
 20 Cu    0.00752    0.01604    0.05320
 21 Cu    0.09861    0.06278   -0.09355
 22 Cu    0.00646   -0.01299    0.00753
 23 Cu   -0.03066    0.01095   -0.01271
 24 Cu   -0.09013   -0.01251    0.01018
 25 Cu    0.02009   -0.03751   -0.02991
 26 Cu    0.01382   -0.00965   -0.01701
 27 Cu   -0.02897    0.03950    0.00529
 28 Cu    0.02725   -0.00077    0.06801
 29 Cu   -0.04856   -0.00245   -0.00809
 30 Cu   -0.00510    0.00296    0.00516
 31 Cu   -0.17136    0.14932    0.08854
 32 Cu   -0.06073   -0.05885    0.05914
 33 Cu    0.00229    0.08197   -0.12517
 34 Cu   -0.00953   -0.02200    0.00777
 35 Cu   -0.04986    0.20210   -0.10185
 36 N     0.00657    0.03912   -0.05149
 37 O     0.09525    0.16840    0.11464
 38 C     0.03935    0.10565    0.05296
 39 N     0.00502    0.00633    0.01680

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823767    3.162352   17.951432    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421778    2.075320   20.061048    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619792    2.613492   19.027789    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118401    0.628456   17.435826    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:18:15  -6.24   +inf  -146.017784    2      1      
iter:   2  05:19:51  -7.40  -4.69  -146.017819    2      1      
iter:   3  05:21:27  -7.79  -4.92  -146.017835    2      1      

Converged after 3 iterations.

Dipole moment: (-0.428139, -4.982688, -0.555272) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.975019
Potential:     +336.869807
External:        +0.000000
XC:             -31.470063
Entropy (-ST):   -0.368515
Local:           +6.741697
--------------------------
Free energy:   -146.202092
Extrapolated:  -146.017835

Fermi level: -5.23867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80680    0.22147
  0   207     -5.67869    0.21953
  0   208     -5.55924    0.21357
  0   209     -5.38228    0.17952

  1   206     -5.56084    0.42740
  1   207     -5.30771    0.29602
  1   208     -5.19934    0.17907
  1   209     -5.03973    0.05347



Forces in eV/Ang:
  0 Cu    0.01308    0.00813    0.08074
  1 Cu   -0.01020   -0.03845   -0.16678
  2 Cu   -0.00222    0.00730    0.01022
  3 Cu   -0.00679   -0.00246   -0.04101
  4 Cu   -0.06344    0.08577   -0.01043
  5 Cu    0.05062   -0.05965   -0.11354
  6 Cu    0.00575   -0.00170    0.00393
  7 Cu   -0.02440   -0.00054    0.01394
  8 Cu    0.05873   -0.09054    0.00573
  9 Cu   -0.12852    0.09205   -0.07895
 10 Cu    0.00136    0.00192   -0.00862
 11 Cu    0.01605   -0.02179    0.00152
 12 Cu    0.07883   -0.00381    0.02465
 13 Cu   -0.00092    0.11500    0.02523
 14 Cu   -0.00556    0.00191    0.00921
 15 Cu    0.02448    0.00931   -0.02227
 16 Cu    0.03927    0.05377    0.04517
 17 Cu    0.03873   -0.01727    0.05775
 18 Cu   -0.00510    0.00714   -0.01369
 19 Cu   -0.00690    0.01818   -0.06102
 20 Cu    0.00792    0.01600    0.05596
 21 Cu    0.09896    0.06285   -0.09319
 22 Cu    0.00734   -0.01351    0.00672
 23 Cu   -0.03304    0.01086   -0.01246
 24 Cu   -0.08979   -0.01268    0.01305
 25 Cu    0.01980   -0.03773   -0.02939
 26 Cu    0.01446   -0.00932   -0.01747
 27 Cu   -0.02978    0.04091    0.00537
 28 Cu    0.02711   -0.00056    0.07069
 29 Cu   -0.04867   -0.00262   -0.00755
 30 Cu   -0.00372    0.00231    0.00274
 31 Cu   -0.16837    0.14827    0.08878
 32 Cu   -0.06075   -0.05879    0.06190
 33 Cu    0.00165    0.08185   -0.12509
 34 Cu   -0.01105   -0.02161    0.00639
 35 Cu   -0.05093    0.20243   -0.10250
 36 N     0.00661    0.03338   -0.04700
 37 O     0.09597    0.17271    0.10683
 38 C     0.03803    0.10172    0.05517
 39 N     0.00281    0.00648    0.02315

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823936    3.162261   17.951295    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421539    2.075413   20.060821    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619600    2.613367   19.027807    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118497    0.628627   17.435981    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:33:18  -4.88   +inf  -146.018612    2      1      
iter:   2  05:34:52  -6.11  -4.07  -146.018291    2      1      
iter:   3  05:36:27  -6.51  -4.19  -146.018072    2      1      
iter:   4  05:38:04  -5.72  -4.29  -146.017853    2      1      
iter:   5  05:39:40  -6.00  -4.71  -146.017805    2      1      
iter:   6  05:41:16  -6.24  -4.92  -146.017783    1      1      
iter:   7  05:42:51  -6.86  -5.28  -146.017780    2      1      
iter:   8  05:44:24  -7.63  -5.27  -146.017782    2      1      

Converged after 8 iterations.

Dipole moment: (-0.428722, -4.981884, -0.554126) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.966472
Potential:     +336.860575
External:        +0.000000
XC:             -31.471959
Entropy (-ST):   -0.368496
Local:           +6.744323
--------------------------
Free energy:   -146.202030
Extrapolated:  -146.017782

Fermi level: -5.23780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80574    0.22147
  0   207     -5.67776    0.21953
  0   208     -5.55868    0.21359
  0   209     -5.38149    0.17955

  1   206     -5.56004    0.42741
  1   207     -5.30687    0.29605
  1   208     -5.19840    0.17901
  1   209     -5.03883    0.05346



Forces in eV/Ang:
  0 Cu    0.01331    0.00828    0.07907
  1 Cu   -0.00994   -0.03854   -0.16668
  2 Cu   -0.00079    0.00610    0.01107
  3 Cu   -0.00322   -0.00284   -0.03981
  4 Cu   -0.06340    0.08591   -0.01264
  5 Cu    0.05079   -0.05983   -0.11385
  6 Cu    0.00558   -0.00108    0.00415
  7 Cu   -0.02420   -0.00120    0.01236
  8 Cu    0.05901   -0.09047    0.00392
  9 Cu   -0.12876    0.09239   -0.07914
 10 Cu    0.00071    0.00278   -0.00718
 11 Cu    0.01345   -0.02048    0.00036
 12 Cu    0.07881   -0.00383    0.02288
 13 Cu   -0.00144    0.11499    0.02497
 14 Cu   -0.00632    0.00186    0.01058
 15 Cu    0.02263    0.00998   -0.02349
 16 Cu    0.03920    0.05355    0.04345
 17 Cu    0.03868   -0.01763    0.05769
 18 Cu   -0.00372    0.00659   -0.01216
 19 Cu   -0.00481    0.01893   -0.06225
 20 Cu    0.00759    0.01603    0.05399
 21 Cu    0.09882    0.06276   -0.09337
 22 Cu    0.00683   -0.01311    0.00742
 23 Cu   -0.03099    0.01111   -0.01339
 24 Cu   -0.09004   -0.01254    0.01106
 25 Cu    0.02006   -0.03763   -0.02977
 26 Cu    0.01386   -0.00960   -0.01705
 27 Cu   -0.02877    0.03947    0.00454
 28 Cu    0.02713   -0.00075    0.06883
 29 Cu   -0.04871   -0.00246   -0.00797
 30 Cu   -0.00490    0.00295    0.00460
 31 Cu   -0.17083    0.14954    0.08867
 32 Cu   -0.06071   -0.05885    0.06001
 33 Cu    0.00206    0.08192   -0.12503
 34 Cu   -0.00980   -0.02206    0.00762
 35 Cu   -0.05002    0.20226   -0.10162
 36 N    -0.00079    0.03368   -0.04185
 37 O     0.09308    0.16344    0.12417
 38 C     0.04500    0.11757    0.02374
 39 N    -0.00291   -0.00008    0.01400

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824034    3.162249   17.951188    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421395    2.075439   20.060687    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619547    2.613311   19.027716    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118491    0.628677   17.436004    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:48:25  -6.25   +inf  -146.017795    2      1      
iter:   2  05:50:01  -7.35  -4.76  -146.017782    2      1      
iter:   3  05:51:33  -7.37  -4.89  -146.017757    2      1      
iter:   4  05:53:06  -7.48  -5.21  -146.017750    2      1      

Converged after 4 iterations.

Dipole moment: (-0.428692, -4.981531, -0.553763) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.969700
Potential:     +336.864907
External:        +0.000000
XC:             -31.471437
Entropy (-ST):   -0.368488
Local:           +6.742723
--------------------------
Free energy:   -146.201994
Extrapolated:  -146.017750

Fermi level: -5.23769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80559    0.22147
  0   207     -5.67759    0.21952
  0   208     -5.55865    0.21360
  0   209     -5.38142    0.17956

  1   206     -5.55998    0.42742
  1   207     -5.30674    0.29603
  1   208     -5.19829    0.17899
  1   209     -5.03874    0.05347



Forces in eV/Ang:
  0 Cu    0.01324    0.00828    0.07802
  1 Cu   -0.00992   -0.03854   -0.16704
  2 Cu   -0.00071    0.00628    0.01105
  3 Cu   -0.00149   -0.00149   -0.03826
  4 Cu   -0.06345    0.08595   -0.01340
  5 Cu    0.05057   -0.05974   -0.11423
  6 Cu    0.00572   -0.00112    0.00411
  7 Cu   -0.02398   -0.00119    0.01376
  8 Cu    0.05910   -0.09055    0.00299
  9 Cu   -0.12868    0.09223   -0.07952
 10 Cu    0.00099    0.00296   -0.00713
 11 Cu    0.01399   -0.02053    0.00116
 12 Cu    0.07890   -0.00394    0.02207
 13 Cu   -0.00136    0.11493    0.02453
 14 Cu   -0.00644    0.00170    0.01086
 15 Cu    0.02167    0.01052   -0.02204
 16 Cu    0.03912    0.05363    0.04251
 17 Cu    0.03866   -0.01771    0.05727
 18 Cu   -0.00401    0.00633   -0.01228
 19 Cu   -0.00530    0.01807   -0.06160
 20 Cu    0.00756    0.01603    0.05312
 21 Cu    0.09860    0.06279   -0.09391
 22 Cu    0.00645   -0.01306    0.00727
 23 Cu   -0.03146    0.01095   -0.01228
 24 Cu   -0.09005   -0.01255    0.01005
 25 Cu    0.02001   -0.03745   -0.03020
 26 Cu    0.01389   -0.00952   -0.01710
 27 Cu   -0.02933    0.03998    0.00571
 28 Cu    0.02727   -0.00074    0.06790
 29 Cu   -0.04845   -0.00245   -0.00837
 30 Cu   -0.00475    0.00279    0.00455
 31 Cu   -0.17030    0.14852    0.08889
 32 Cu   -0.06075   -0.05882    0.05893
 33 Cu    0.00222    0.08194   -0.12560
 34 Cu   -0.00974   -0.02190    0.00740
 35 Cu   -0.05039    0.20253   -0.10192
 36 N    -0.00452    0.02710   -0.03140
 37 O     0.09121    0.15505    0.13722
 38 C     0.04883    0.12330    0.01131
 39 N    -0.00449   -0.00216    0.01053

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824102    3.162269   17.951070    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421191    2.075430   20.060548    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619536    2.613271   19.027502    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118384    0.628634   17.435956    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:57:07  -5.76   +inf  -146.017764    2      1      
iter:   2  05:58:44  -6.89  -4.40  -146.017723    2      1      
iter:   3  06:00:20  -6.67  -4.55  -146.017697    2      1      
iter:   4  06:01:56  -7.00  -4.93  -146.017713    2      1      
iter:   5  06:03:33  -6.60  -4.98  -146.017722    2      1      
iter:   6  06:05:06  -7.88  -5.37  -146.017717    2      1      

Converged after 6 iterations.

Dipole moment: (-0.428268, -4.982003, -0.553463) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.957134
Potential:     +336.854654
External:        +0.000000
XC:             -31.472424
Entropy (-ST):   -0.368463
Local:           +6.741419
--------------------------
Free energy:   -146.201948
Extrapolated:  -146.017717

Fermi level: -5.23720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80519    0.22147
  0   207     -5.67713    0.21953
  0   208     -5.55815    0.21360
  0   209     -5.38096    0.17957

  1   206     -5.55950    0.42742
  1   207     -5.30625    0.29603
  1   208     -5.19781    0.17901
  1   209     -5.03821    0.05345



Forces in eV/Ang:
  0 Cu    0.01323    0.00835    0.07848
  1 Cu   -0.00988   -0.03855   -0.16657
  2 Cu   -0.00046    0.00618    0.01107
  3 Cu   -0.00239   -0.00262   -0.03985
  4 Cu   -0.06349    0.08602   -0.01298
  5 Cu    0.05046   -0.05973   -0.11381
  6 Cu    0.00574   -0.00105    0.00411
  7 Cu   -0.02381   -0.00139    0.01214
  8 Cu    0.05924   -0.09063    0.00344
  9 Cu   -0.12863    0.09222   -0.07908
 10 Cu    0.00118    0.00311   -0.00693
 11 Cu    0.01383   -0.01981   -0.00008
 12 Cu    0.07897   -0.00399    0.02251
 13 Cu   -0.00140    0.11491    0.02495
 14 Cu   -0.00656    0.00140    0.01091
 15 Cu    0.02095    0.01064   -0.02274
 16 Cu    0.03906    0.05364    0.04297
 17 Cu    0.03865   -0.01783    0.05764
 18 Cu   -0.00416    0.00627   -0.01218
 19 Cu   -0.00496    0.01798   -0.06254
 20 Cu    0.00745    0.01602    0.05357
 21 Cu    0.09840    0.06284   -0.09357
 22 Cu    0.00614   -0.01290    0.00743
 23 Cu   -0.03135    0.01134   -0.01353
 24 Cu   -0.09012   -0.01248    0.01049
 25 Cu    0.01998   -0.03732   -0.02978
 26 Cu    0.01375   -0.00953   -0.01702
 27 Cu   -0.02930    0.03964    0.00449
 28 Cu    0.02735   -0.00079    0.06835
 29 Cu   -0.04831   -0.00251   -0.00802
 30 Cu   -0.00462    0.00276    0.00452
 31 Cu   -0.17064    0.14847    0.08780
 32 Cu   -0.06077   -0.05885    0.05939
 33 Cu    0.00238    0.08195   -0.12520
 34 Cu   -0.00968   -0.02186    0.00753
 35 Cu   -0.05057    0.20309   -0.10272
 36 N    -0.00622    0.02830   -0.02980
 37 O     0.09341    0.15667    0.13414
 38 C     0.04800    0.12218    0.01702
 39 N    -0.00172   -0.00320    0.01075

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824038    3.162318   17.951069    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421144    2.075377   20.060509    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619621    2.613315   19.027309    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118266    0.628492   17.435893    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:12:11  -6.00   +inf  -146.017668    2      1      
iter:   2  06:13:47  -7.13  -4.75  -146.017682    2      1      
iter:   3  06:15:23  -7.42  -4.84  -146.017691    2      1      

Converged after 3 iterations.

Dipole moment: (-0.428454, -4.983408, -0.554104) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.998523
Potential:     +336.893072
External:        +0.000000
XC:             -31.468317
Entropy (-ST):   -0.368508
Local:           +6.740331
--------------------------
Free energy:   -146.201946
Extrapolated:  -146.017691

Fermi level: -5.23780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80585    0.22147
  0   207     -5.67789    0.21953
  0   208     -5.55860    0.21359
  0   209     -5.38142    0.17953

  1   206     -5.56006    0.42741
  1   207     -5.30684    0.29603
  1   208     -5.19846    0.17907
  1   209     -5.03880    0.05345



Forces in eV/Ang:
  0 Cu    0.01350    0.00808    0.07949
  1 Cu   -0.01017   -0.03856   -0.16773
  2 Cu   -0.00187    0.00588    0.01108
  3 Cu   -0.00757   -0.00483   -0.03816
  4 Cu   -0.06316    0.08564   -0.01277
  5 Cu    0.05163   -0.06005   -0.11460
  6 Cu    0.00515   -0.00141    0.00454
  7 Cu   -0.02472   -0.00115    0.01658
  8 Cu    0.05841   -0.09009    0.00399
  9 Cu   -0.12903    0.09286   -0.07999
 10 Cu   -0.00078    0.00161   -0.00759
 11 Cu    0.01303   -0.02120    0.00405
 12 Cu    0.07842   -0.00340    0.02280
 13 Cu   -0.00142    0.11520    0.02424
 14 Cu   -0.00557    0.00331    0.00966
 15 Cu    0.02399    0.00833   -0.02087
 16 Cu    0.03959    0.05341    0.04357
 17 Cu    0.03879   -0.01704    0.05730
 18 Cu   -0.00278    0.00762   -0.01183
 19 Cu   -0.00674    0.02116   -0.06023
 20 Cu    0.00811    0.01603    0.05401
 21 Cu    0.09989    0.06267   -0.09347
 22 Cu    0.00872   -0.01355    0.00790
 23 Cu   -0.03016    0.01029   -0.00950
 24 Cu   -0.08981   -0.01281    0.01137
 25 Cu    0.02023   -0.03847   -0.03031
 26 Cu    0.01401   -0.00972   -0.01656
 27 Cu   -0.02742    0.03942    0.00798
 28 Cu    0.02649   -0.00065    0.06903
 29 Cu   -0.04965   -0.00240   -0.00837
 30 Cu   -0.00547    0.00330    0.00483
 31 Cu   -0.16769    0.14994    0.08968
 32 Cu   -0.06064   -0.05887    0.06063
 33 Cu    0.00126    0.08187   -0.12526
 34 Cu   -0.01013   -0.02267    0.00715
 35 Cu   -0.05093    0.20456   -0.10132
 36 N    -0.00420    0.03697   -0.03560
 37 O     0.10064    0.15980    0.12874
 38 C     0.04819    0.11748    0.03339
 39 N    -0.00339   -0.00384    0.02052

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823313    3.162709   17.951436    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421392    2.075018   20.060615    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620206    2.613716   19.026540    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117562    0.627536   17.435709    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:25:33  -4.60   +inf  -146.018615    2      1      
iter:   2  06:27:06  -5.65  -4.09  -146.018336    2      1      
iter:   3  06:28:40  -5.78  -4.15  -146.017889    2      1      
iter:   4  06:30:17  -5.23  -4.28  -146.017613    2      1      
iter:   5  06:31:53  -5.79  -4.47  -146.017611    2      1      
iter:   6  06:33:30  -6.67  -4.48  -146.017603    2      1      
iter:   7  06:35:07  -6.89  -4.64  -146.017608    2      1      
iter:   8  06:36:43  -6.30  -4.79  -146.017650    2      1      
iter:   9  06:38:20  -7.02  -4.71  -146.017649    2      1      
iter:  10  06:39:57  -6.77  -4.80  -146.017616    2      1      
iter:  11  06:41:32  -7.29  -5.03  -146.017611    2      1      
iter:  12  06:43:08  -7.34  -5.10  -146.017607    2      1      
iter:  13  06:44:41  -7.90  -5.27  -146.017609    2      1      

Converged after 13 iterations.

Dipole moment: (-0.424001, -4.989829, -0.558134) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.934610
Potential:     +336.836924
External:        +0.000000
XC:             -31.476449
Entropy (-ST):   -0.368370
Local:           +6.740711
--------------------------
Free energy:   -146.201794
Extrapolated:  -146.017609

Fermi level: -5.24234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81091    0.22147
  0   207     -5.68231    0.21953
  0   208     -5.56323    0.21359
  0   209     -5.38653    0.17972

  1   206     -5.56477    0.42744
  1   207     -5.31124    0.29589
  1   208     -5.20306    0.17913
  1   209     -5.04325    0.05341



Forces in eV/Ang:
  0 Cu    0.01338    0.00825    0.07889
  1 Cu   -0.00995   -0.03857   -0.16727
  2 Cu   -0.00095    0.00597    0.01091
  3 Cu   -0.01599   -0.00835   -0.04998
  4 Cu   -0.06337    0.08592   -0.01282
  5 Cu    0.05095   -0.05984   -0.11433
  6 Cu    0.00560   -0.00116    0.00403
  7 Cu   -0.02436   -0.00075    0.01359
  8 Cu    0.05892   -0.09046    0.00363
  9 Cu   -0.12876    0.09252   -0.07958
 10 Cu    0.00054    0.00277   -0.00776
 11 Cu    0.01325   -0.02174    0.00086
 12 Cu    0.07876   -0.00377    0.02269
 13 Cu   -0.00148    0.11502    0.02443
 14 Cu   -0.00642    0.00203    0.01094
 15 Cu    0.02156    0.01272   -0.02129
 16 Cu    0.03927    0.05357    0.04324
 17 Cu    0.03867   -0.01760    0.05718
 18 Cu   -0.00368    0.00660   -0.01208
 19 Cu   -0.00537    0.01202   -0.06017
 20 Cu    0.00771    0.01603    0.05377
 21 Cu    0.09891    0.06275   -0.09381
 22 Cu    0.00698   -0.01314    0.00740
 23 Cu   -0.03130    0.01085   -0.01309
 24 Cu   -0.09005   -0.01261    0.01083
 25 Cu    0.02014   -0.03775   -0.03016
 26 Cu    0.01403   -0.00973   -0.01719
 27 Cu   -0.02939    0.03985    0.00504
 28 Cu    0.02701   -0.00068    0.06863
 29 Cu   -0.04879   -0.00246   -0.00839
 30 Cu   -0.00507    0.00298    0.00469
 31 Cu   -0.17101    0.15019    0.08677
 32 Cu   -0.06072   -0.05891    0.05981
 33 Cu    0.00201    0.08201   -0.12548
 34 Cu   -0.00991   -0.02215    0.00723
 35 Cu   -0.04905    0.20144   -0.10480
 36 N     0.03366    0.06368   -0.12921
 37 O     0.11973    0.21393    0.03215
 38 C     0.00523    0.02970    0.20808
 39 N     0.03306    0.03389    0.02572

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823909    3.162349   17.951131    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421118    2.075344   20.060534    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619628    2.613367   19.027289    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118217    0.628370   17.435884    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:48:38  -5.00   +inf  -146.017781    2      1      
iter:   2  06:50:14  -5.94  -4.31  -146.017788    2      1      
iter:   3  06:51:50  -5.88  -4.38  -146.017778    2      1      
iter:   4  06:53:27  -6.01  -4.51  -146.017718    2      1      
iter:   5  06:55:03  -7.06  -4.63  -146.017721    2      1      
iter:   6  06:56:38  -6.68  -4.62  -146.017711    2      1      
iter:   7  06:58:11  -6.50  -4.76  -146.017715    2      1      
iter:   8  06:59:47  -7.01  -4.64  -146.017714    2      1      
iter:   9  07:01:24  -7.02  -4.66  -146.017699    2      1      
iter:  10  07:03:01  -7.21  -5.01  -146.017707    2      1      
iter:  11  07:04:38  -7.91  -5.10  -146.017707    1      1      

Converged after 11 iterations.

Dipole moment: (-0.426790, -4.983755, -0.554794) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.990089
Potential:     +336.882453
External:        +0.000000
XC:             -31.470335
Entropy (-ST):   -0.368452
Local:           +6.744489
--------------------------
Free energy:   -146.201932
Extrapolated:  -146.017707

Fermi level: -5.23865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80680    0.22147
  0   207     -5.67855    0.21952
  0   208     -5.55951    0.21359
  0   209     -5.38243    0.17958

  1   206     -5.56095    0.42742
  1   207     -5.30765    0.29598
  1   208     -5.19932    0.17908
  1   209     -5.03964    0.05344



Forces in eV/Ang:
  0 Cu    0.01318    0.00840    0.07793
  1 Cu   -0.00981   -0.03847   -0.16656
  2 Cu   -0.00041    0.00685    0.01093
  3 Cu   -0.00503   -0.00398   -0.04097
  4 Cu   -0.06354    0.08601   -0.01322
  5 Cu    0.05030   -0.05969   -0.11368
  6 Cu    0.00591   -0.00116    0.00424
  7 Cu   -0.02388   -0.00093    0.01280
  8 Cu    0.05929   -0.09069    0.00307
  9 Cu   -0.12857    0.09210   -0.07895
 10 Cu    0.00197    0.00318   -0.00682
 11 Cu    0.01561   -0.01911    0.00098
 12 Cu    0.07901   -0.00406    0.02219
 13 Cu   -0.00134    0.11497    0.02518
 14 Cu   -0.00627    0.00127    0.01060
 15 Cu    0.02102    0.00931   -0.02272
 16 Cu    0.03899    0.05369    0.04264
 17 Cu    0.03866   -0.01789    0.05777
 18 Cu   -0.00468    0.00606   -0.01271
 19 Cu   -0.00626    0.01749   -0.06142
 20 Cu    0.00738    0.01600    0.05327
 21 Cu    0.09831    0.06286   -0.09357
 22 Cu    0.00589   -0.01282    0.00730
 23 Cu   -0.03194    0.01111   -0.01210
 24 Cu   -0.09013   -0.01237    0.01006
 25 Cu    0.01987   -0.03719   -0.02983
 26 Cu    0.01359   -0.00933   -0.01706
 27 Cu   -0.03043    0.04013    0.00538
 28 Cu    0.02749   -0.00078    0.06798
 29 Cu   -0.04823   -0.00263   -0.00792
 30 Cu   -0.00415    0.00210    0.00364
 31 Cu   -0.16943    0.14677    0.08793
 32 Cu   -0.06078   -0.05886    0.05895
 33 Cu    0.00238    0.08192   -0.12533
 34 Cu   -0.01041   -0.02187    0.00728
 35 Cu   -0.05231    0.20401   -0.10176
 36 N    -0.00235    0.03675   -0.03809
 37 O     0.10322    0.16866    0.11544
 38 C     0.03867    0.10348    0.06163
 39 N     0.00602    0.00197    0.01577

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823834    3.162288   17.951256    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421148    2.075389   20.060574    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619511    2.613318   19.027453    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118341    0.628400   17.435786    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:10:19  -5.43   +inf  -146.017881    2      1      
iter:   2  07:11:55  -6.70  -4.54  -146.017823    2      1      
iter:   3  07:13:31  -6.31  -4.60  -146.017718    2      1      
iter:   4  07:15:07  -6.18  -4.84  -146.017699    2      1      
iter:   5  07:16:42  -6.81  -5.07  -146.017703    2      1      
iter:   6  07:18:14  -7.31  -5.21  -146.017705    1      1      
iter:   7  07:19:47  -8.03  -5.29  -146.017704    2      1      

Converged after 7 iterations.

Dipole moment: (-0.427574, -4.983707, -0.554293) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.953430
Potential:     +336.850981
External:        +0.000000
XC:             -31.475376
Entropy (-ST):   -0.368459
Local:           +6.744350
--------------------------
Free energy:   -146.201934
Extrapolated:  -146.017704

Fermi level: -5.23822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80626    0.22147
  0   207     -5.67817    0.21953
  0   208     -5.55916    0.21360
  0   209     -5.38203    0.17959

  1   206     -5.56053    0.42742
  1   207     -5.30725    0.29601
  1   208     -5.19884    0.17902
  1   209     -5.03923    0.05345



Forces in eV/Ang:
  0 Cu    0.01319    0.00831    0.07815
  1 Cu   -0.01002   -0.03859   -0.16687
  2 Cu   -0.00093    0.00622    0.01110
  3 Cu   -0.00573   -0.00377   -0.04220
  4 Cu   -0.06345    0.08597   -0.01333
  5 Cu    0.05046   -0.05977   -0.11410
  6 Cu    0.00569   -0.00118    0.00422
  7 Cu   -0.02430   -0.00113    0.01242
  8 Cu    0.05915   -0.09058    0.00309
  9 Cu   -0.12866    0.09221   -0.07936
 10 Cu    0.00090    0.00280   -0.00725
 11 Cu    0.01353   -0.02082    0.00022
 12 Cu    0.07894   -0.00398    0.02212
 13 Cu   -0.00127    0.11490    0.02466
 14 Cu   -0.00637    0.00172    0.01099
 15 Cu    0.02235    0.01098   -0.02306
 16 Cu    0.03905    0.05365    0.04259
 17 Cu    0.03867   -0.01771    0.05738
 18 Cu   -0.00405    0.00649   -0.01201
 19 Cu   -0.00460    0.01733   -0.06162
 20 Cu    0.00753    0.01602    0.05323
 21 Cu    0.09856    0.06289   -0.09367
 22 Cu    0.00664   -0.01308    0.00743
 23 Cu   -0.03119    0.01105   -0.01350
 24 Cu   -0.09005   -0.01253    0.01022
 25 Cu    0.01999   -0.03742   -0.02995
 26 Cu    0.01399   -0.00958   -0.01689
 27 Cu   -0.02900    0.03980    0.00447
 28 Cu    0.02733   -0.00076    0.06800
 29 Cu   -0.04834   -0.00252   -0.00824
 30 Cu   -0.00470    0.00286    0.00495
 31 Cu   -0.17095    0.14913    0.08829
 32 Cu   -0.06078   -0.05879    0.05909
 33 Cu    0.00224    0.08202   -0.12534
 34 Cu   -0.00984   -0.02180    0.00781
 35 Cu   -0.05020    0.20213   -0.10234
 36 N     0.00152    0.03976   -0.05167
 37 O     0.10119    0.16678    0.12153
 38 C     0.04119    0.11186    0.04554
 39 N     0.00686    0.00586    0.01553

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823116    3.161482   17.952955    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421542    2.075964   20.061187    ( 0.0000,  0.0000,  0.0000)
  38 C      2.617875    2.612730   19.029953    ( 0.0000,  0.0000,  0.0000)
  39 N      1.120448    0.629161   17.434269    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:25:13  -4.20   +inf  -146.019652    3      1      
iter:   2  07:26:49  -5.13  -3.54  -146.018125    2      1      
iter:   3  07:28:25  -5.57  -3.81  -146.017539    2      1      
iter:   4  07:30:01  -5.30  -4.00  -146.017398    3      1      
iter:   5  07:31:37  -5.75  -4.08  -146.017304    2      1      
iter:   6  07:33:14  -6.11  -4.19  -146.017298    2      1      
iter:   7  07:34:50  -6.00  -4.38  -146.017253    2      1      
iter:   8  07:36:27  -6.25  -4.56  -146.017242    2      1      
iter:   9  07:38:04  -7.00  -4.60  -146.017233    2      1      
iter:  10  07:39:40  -6.24  -4.67  -146.017235    2      1      
iter:  11  07:41:17  -7.13  -4.80  -146.017232    2      1      
iter:  12  07:42:54  -7.23  -4.85  -146.017229    2      1      
iter:  13  07:44:31  -7.43  -5.06  -146.017230    2      1      

Converged after 13 iterations.

Dipole moment: (-0.431812, -4.978553, -0.549900) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.668136
Potential:     +336.611329
External:        +0.000000
XC:             -31.526369
Entropy (-ST):   -0.368647
Local:           +6.750269
--------------------------
Free energy:   -146.201554
Extrapolated:  -146.017230

Fermi level: -5.23306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80003    0.22146
  0   207     -5.67296    0.21952
  0   208     -5.55412    0.21361
  0   209     -5.37665    0.17952

  1   206     -5.55523    0.42740
  1   207     -5.30227    0.29620
  1   208     -5.19323    0.17855
  1   209     -5.03438    0.05360



Forces in eV/Ang:
  0 Cu    0.01325    0.00823    0.07895
  1 Cu   -0.00974   -0.03851   -0.16619
  2 Cu   -0.00016    0.00634    0.01017
  3 Cu    0.00263    0.00061   -0.03499
  4 Cu   -0.06355    0.08603   -0.01237
  5 Cu    0.05064   -0.05973   -0.11376
  6 Cu    0.00606   -0.00089    0.00337
  7 Cu   -0.02442   -0.00105    0.01192
  8 Cu    0.05908   -0.09064    0.00395
  9 Cu   -0.12873    0.09232   -0.07904
 10 Cu    0.00146    0.00311   -0.00819
 11 Cu    0.01320   -0.02060    0.00020
 12 Cu    0.07896   -0.00396    0.02317
 13 Cu   -0.00167    0.11491    0.02524
 14 Cu   -0.00650    0.00168    0.01055
 15 Cu    0.03929    0.00319   -0.03400
 16 Cu    0.03910    0.05363    0.04349
 17 Cu    0.03857   -0.01787    0.05780
 18 Cu   -0.00397    0.00588   -0.01247
 19 Cu   -0.00201    0.03023   -0.06529
 20 Cu    0.00749    0.01605    0.05425
 21 Cu    0.09843    0.06272   -0.09341
 22 Cu    0.00584   -0.01294    0.00658
 23 Cu   -0.03085    0.01107   -0.01334
 24 Cu   -0.09013   -0.01251    0.01115
 25 Cu    0.02007   -0.03739   -0.02969
 26 Cu    0.01358   -0.00950   -0.01766
 27 Cu   -0.02952    0.03993    0.00470
 28 Cu    0.02740   -0.00070    0.06878
 29 Cu   -0.04852   -0.00236   -0.00787
 30 Cu   -0.00504    0.00251    0.00492
 31 Cu   -0.17497    0.15044    0.09457
 32 Cu   -0.06070   -0.05878    0.05987
 33 Cu    0.00239    0.08188   -0.12502
 34 Cu   -0.00945   -0.02171    0.00736
 35 Cu   -0.04978    0.19437   -0.09238
 36 N    -0.00042    0.03534   -0.03253
 37 O     0.05628    0.06342    0.31325
 38 C     0.09959    0.22885   -0.19220
 39 N    -0.04567   -0.02261    0.03053

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823715    3.162280   17.951453    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421179    2.075428   20.060667    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619329    2.613330   19.027686    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118539    0.628421   17.435593    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:50:06  -4.28   +inf  -146.018493    3      1      
iter:   2  07:51:42  -5.21  -3.59  -146.018111    2      1      
iter:   3  07:53:19  -5.67  -3.85  -146.018121    2      1      
iter:   4  07:54:55  -5.31  -4.03  -146.017800    3      1      
iter:   5  07:56:32  -5.79  -4.12  -146.017784    2      1      
iter:   6  07:58:08  -6.14  -4.24  -146.017704    2      1      
iter:   7  07:59:45  -6.09  -4.41  -146.017701    2      1      
iter:   8  08:01:21  -6.21  -4.58  -146.017727    2      1      
iter:   9  08:02:58  -6.95  -4.61  -146.017722    2      1      
iter:  10  08:04:34  -6.35  -4.69  -146.017710    2      1      
iter:  11  08:06:08  -6.98  -4.82  -146.017715    2      1      
iter:  12  08:07:43  -7.70  -4.85  -146.017713    2      1      

Converged after 12 iterations.

Dipole moment: (-0.427160, -4.983528, -0.553402) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.904662
Potential:     +336.820123
External:        +0.000000
XC:             -31.480333
Entropy (-ST):   -0.368464
Local:           +6.731392
--------------------------
Free energy:   -146.201945
Extrapolated:  -146.017713

Fermi level: -5.23732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80531    0.22147
  0   207     -5.67721    0.21952
  0   208     -5.55830    0.21360
  0   209     -5.38121    0.17962

  1   206     -5.55965    0.42742
  1   207     -5.30631    0.29598
  1   208     -5.19789    0.17897
  1   209     -5.03837    0.05348



Forces in eV/Ang:
  0 Cu    0.01333    0.00835    0.07853
  1 Cu   -0.00973   -0.03856   -0.16687
  2 Cu   -0.00025    0.00646    0.01105
  3 Cu   -0.00360   -0.00312   -0.04361
  4 Cu   -0.06345    0.08600   -0.01278
  5 Cu    0.05053   -0.05965   -0.11402
  6 Cu    0.00577   -0.00098    0.00393
  7 Cu   -0.02377   -0.00074    0.01168
  8 Cu    0.05917   -0.09060    0.00353
  9 Cu   -0.12861    0.09228   -0.07927
 10 Cu    0.00177    0.00327   -0.00677
 11 Cu    0.01426   -0.01987   -0.00057
 12 Cu    0.07893   -0.00392    0.02265
 13 Cu   -0.00151    0.11492    0.02483
 14 Cu   -0.00674    0.00115    0.01154
 15 Cu    0.02242    0.01190   -0.02286
 16 Cu    0.03916    0.05359    0.04307
 17 Cu    0.03867   -0.01789    0.05747
 18 Cu   -0.00442    0.00623   -0.01246
 19 Cu   -0.00342    0.01645   -0.06138
 20 Cu    0.00747    0.01604    0.05375
 21 Cu    0.09836    0.06283   -0.09368
 22 Cu    0.00597   -0.01294    0.00728
 23 Cu   -0.03179    0.01107   -0.01373
 24 Cu   -0.09019   -0.01248    0.01059
 25 Cu    0.01993   -0.03737   -0.02995
 26 Cu    0.01368   -0.00941   -0.01742
 27 Cu   -0.03056    0.03997    0.00398
 28 Cu    0.02723   -0.00075    0.06855
 29 Cu   -0.04842   -0.00247   -0.00817
 30 Cu   -0.00443    0.00252    0.00406
 31 Cu   -0.17204    0.14827    0.08704
 32 Cu   -0.06072   -0.05895    0.05947
 33 Cu    0.00239    0.08192   -0.12543
 34 Cu   -0.01016   -0.02193    0.00705
 35 Cu   -0.05048    0.20070   -0.10297
 36 N     0.00611    0.03578   -0.05368
 37 O     0.09425    0.14984    0.14808
 38 C     0.05218    0.12393    0.01865
 39 N    -0.00091    0.00408    0.02347

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823724    3.162290   17.951391    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421131    2.075328   20.060754    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619398    2.613387   19.027634    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118455    0.628390   17.435731    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:11:50  -5.60   +inf  -146.017752    2      1      
iter:   2  08:13:27  -6.88  -4.34  -146.017741    2      1      
iter:   3  08:15:04  -6.23  -4.42  -146.017732    2      1      
iter:   4  08:16:40  -6.63  -4.89  -146.017711    2      1      
iter:   5  08:18:15  -6.89  -5.05  -146.017712    2      1      
iter:   6  08:19:52  -7.27  -5.15  -146.017710    2      1      
iter:   7  08:21:27  -7.77  -5.25  -146.017711    2      1      

Converged after 7 iterations.

Dipole moment: (-0.427316, -4.983704, -0.554410) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.951090
Potential:     +336.852038
External:        +0.000000
XC:             -31.474044
Entropy (-ST):   -0.368475
Local:           +6.739622
--------------------------
Free energy:   -146.201948
Extrapolated:  -146.017711

Fermi level: -5.23818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80622    0.22147
  0   207     -5.67809    0.21952
  0   208     -5.55905    0.21359
  0   209     -5.38197    0.17959

  1   206     -5.56046    0.42742
  1   207     -5.30720    0.29601
  1   208     -5.19878    0.17901
  1   209     -5.03921    0.05346



Forces in eV/Ang:
  0 Cu    0.01327    0.00830    0.07871
  1 Cu   -0.00979   -0.03855   -0.16647
  2 Cu   -0.00031    0.00648    0.01050
  3 Cu   -0.00562   -0.00386   -0.04164
  4 Cu   -0.06349    0.08598   -0.01265
  5 Cu    0.05060   -0.05971   -0.11375
  6 Cu    0.00588   -0.00094    0.00377
  7 Cu   -0.02413   -0.00078    0.01341
  8 Cu    0.05910   -0.09061    0.00370
  9 Cu   -0.12864    0.09231   -0.07900
 10 Cu    0.00165    0.00311   -0.00762
 11 Cu    0.01432   -0.02041    0.00096
 12 Cu    0.07893   -0.00394    0.02281
 13 Cu   -0.00150    0.11492    0.02513
 14 Cu   -0.00640    0.00148    0.01071
 15 Cu    0.02372    0.01031   -0.02306
 16 Cu    0.03912    0.05364    0.04326
 17 Cu    0.03862   -0.01782    0.05774
 18 Cu   -0.00421    0.00607   -0.01256
 19 Cu   -0.00479    0.01786   -0.06162
 20 Cu    0.00755    0.01604    0.05391
 21 Cu    0.09847    0.06280   -0.09351
 22 Cu    0.00596   -0.01285    0.00708
 23 Cu   -0.03161    0.01104   -0.01249
 24 Cu   -0.09012   -0.01251    0.01079
 25 Cu    0.01999   -0.03742   -0.02979
 26 Cu    0.01351   -0.00951   -0.01747
 27 Cu   -0.03032    0.04014    0.00555
 28 Cu    0.02731   -0.00072    0.06862
 29 Cu   -0.04848   -0.00250   -0.00793
 30 Cu   -0.00467    0.00242    0.00408
 31 Cu   -0.17095    0.14816    0.08847
 32 Cu   -0.06074   -0.05886    0.05964
 33 Cu    0.00231    0.08196   -0.12517
 34 Cu   -0.01006   -0.02194    0.00694
 35 Cu   -0.05070    0.20187   -0.10212
 36 N     0.00427    0.03669   -0.04803
 37 O     0.10023    0.16413    0.12523
 38 C     0.04403    0.11240    0.04175
 39 N     0.00227    0.00505    0.02044

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823754    3.162326   17.951325    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421059    2.075340   20.060653    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619349    2.613406   19.027568    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118411    0.628391   17.435799    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:25:28  -5.85   +inf  -146.017771    2      1      
iter:   2  08:27:05  -7.17  -4.63  -146.017744    2      1      
iter:   3  08:28:41  -6.71  -4.72  -146.017701    2      1      
iter:   4  08:30:16  -6.64  -5.07  -146.017698    2      1      
iter:   5  08:31:50  -7.34  -5.39  -146.017700    2      1      
iter:   6  08:33:23  -7.87  -5.60  -146.017699    2      1      

Converged after 6 iterations.

Dipole moment: (-0.427523, -4.983768, -0.554412) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.943563
Potential:     +336.842820
External:        +0.000000
XC:             -31.475326
Entropy (-ST):   -0.368468
Local:           +6.742603
--------------------------
Free energy:   -146.201933
Extrapolated:  -146.017699

Fermi level: -5.23821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80622    0.22147
  0   207     -5.67815    0.21953
  0   208     -5.55915    0.21360
  0   209     -5.38203    0.17959

  1   206     -5.56052    0.42742
  1   207     -5.30725    0.29602
  1   208     -5.19881    0.17900
  1   209     -5.03923    0.05345



Forces in eV/Ang:
  0 Cu    0.01331    0.00830    0.07868
  1 Cu   -0.00990   -0.03856   -0.16697
  2 Cu   -0.00081    0.00620    0.01112
  3 Cu   -0.00500   -0.00361   -0.04150
  4 Cu   -0.06342    0.08596   -0.01288
  5 Cu    0.05067   -0.05976   -0.11406
  6 Cu    0.00566   -0.00111    0.00416
  7 Cu   -0.02403   -0.00122    0.01232
  8 Cu    0.05909   -0.09052    0.00359
  9 Cu   -0.12869    0.09233   -0.07932
 10 Cu    0.00094    0.00276   -0.00712
 11 Cu    0.01359   -0.02043    0.00031
 12 Cu    0.07886   -0.00387    0.02263
 13 Cu   -0.00143    0.11496    0.02472
 14 Cu   -0.00633    0.00176    0.01077
 15 Cu    0.02295    0.01003   -0.02360
 16 Cu    0.03917    0.05357    0.04312
 17 Cu    0.03868   -0.01770    0.05740
 18 Cu   -0.00398    0.00656   -0.01216
 19 Cu   -0.00485    0.01786   -0.06182
 20 Cu    0.00755    0.01602    0.05372
 21 Cu    0.09863    0.06281   -0.09363
 22 Cu    0.00665   -0.01311    0.00747
 23 Cu   -0.03121    0.01110   -0.01346
 24 Cu   -0.09008   -0.01252    0.01071
 25 Cu    0.02001   -0.03751   -0.02999
 26 Cu    0.01386   -0.00954   -0.01700
 27 Cu   -0.02914    0.03968    0.00438
 28 Cu    0.02718   -0.00076    0.06853
 29 Cu   -0.04857   -0.00248   -0.00817
 30 Cu   -0.00473    0.00282    0.00463
 31 Cu   -0.17100    0.14949    0.08819
 32 Cu   -0.06073   -0.05886    0.05963
 33 Cu    0.00218    0.08192   -0.12536
 34 Cu   -0.00990   -0.02195    0.00752
 35 Cu   -0.05011    0.20199   -0.10203
 36 N     0.00310    0.03853   -0.05167
 37 O     0.09828    0.16595    0.11978
 38 C     0.04090    0.10944    0.04507
 39 N     0.00024    0.00468    0.01746

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823844    3.162411   17.951071    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420746    2.075448   20.060197    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619093    2.613418   19.027314    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118274    0.628440   17.435938    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:37:19  -5.77   +inf  -146.017635    2      1      
iter:   2  08:38:56  -6.73  -4.70  -146.017613    2      1      
iter:   3  08:40:32  -7.37  -4.83  -146.017607    2      1      
iter:   4  08:42:09  -6.85  -4.90  -146.017635    2      1      
iter:   5  08:43:45  -7.59  -5.19  -146.017633    2      1      

Converged after 5 iterations.

Dipole moment: (-0.427563, -4.983340, -0.553922) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.896845
Potential:     +336.800654
External:        +0.000000
XC:             -31.482549
Entropy (-ST):   -0.368448
Local:           +6.745331
--------------------------
Free energy:   -146.201857
Extrapolated:  -146.017633

Fermi level: -5.23754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80552    0.22147
  0   207     -5.67743    0.21952
  0   208     -5.55854    0.21360
  0   209     -5.38136    0.17959

  1   206     -5.55983    0.42742
  1   207     -5.30657    0.29602
  1   208     -5.19816    0.17901
  1   209     -5.03852    0.05343



Forces in eV/Ang:
  0 Cu    0.01337    0.00832    0.07917
  1 Cu   -0.00985   -0.03858   -0.16682
  2 Cu   -0.00021    0.00587    0.01068
  3 Cu   -0.00373   -0.00306   -0.04165
  4 Cu   -0.06337    0.08597   -0.01245
  5 Cu    0.05076   -0.05986   -0.11402
  6 Cu    0.00563   -0.00086    0.00358
  7 Cu   -0.02343   -0.00164    0.01148
  8 Cu    0.05910   -0.09050    0.00403
  9 Cu   -0.12880    0.09246   -0.07920
 10 Cu    0.00086    0.00320   -0.00751
 11 Cu    0.01347   -0.01976   -0.00058
 12 Cu    0.07880   -0.00384    0.02309
 13 Cu   -0.00160    0.11497    0.02476
 14 Cu   -0.00673    0.00139    0.01018
 15 Cu    0.02070    0.01067   -0.02365
 16 Cu    0.03921    0.05352    0.04359
 17 Cu    0.03865   -0.01780    0.05743
 18 Cu   -0.00389    0.00628   -0.01295
 19 Cu   -0.00462    0.01706   -0.06234
 20 Cu    0.00749    0.01600    0.05414
 21 Cu    0.09869    0.06278   -0.09374
 22 Cu    0.00618   -0.01286    0.00691
 23 Cu   -0.03154    0.01133   -0.01465
 24 Cu   -0.09009   -0.01250    0.01114
 25 Cu    0.02016   -0.03756   -0.02988
 26 Cu    0.01365   -0.00962   -0.01752
 27 Cu   -0.02916    0.03973    0.00340
 28 Cu    0.02709   -0.00074    0.06899
 29 Cu   -0.04861   -0.00241   -0.00827
 30 Cu   -0.00483    0.00305    0.00377
 31 Cu   -0.17168    0.14965    0.08779
 32 Cu   -0.06067   -0.05893    0.06006
 33 Cu    0.00225    0.08201   -0.12533
 34 Cu   -0.00939   -0.02199    0.00691
 35 Cu   -0.04979    0.20245   -0.10318
 36 N    -0.00115    0.03464   -0.05071
 37 O     0.09102    0.16029    0.12385
 38 C     0.03788    0.11396    0.03161
 39 N    -0.00014    0.00418    0.01672

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823772    3.162341   17.951099    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420709    2.075522   20.060180    ( 0.0000,  0.0000,  0.0000)
  38 C      2.618986    2.613356   19.027342    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118361    0.628496   17.435730    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:55:34  -6.07   +inf  -146.017740    2      1      
iter:   2  08:57:10  -7.12  -4.29  -146.017615    2      1      
iter:   3  08:58:47  -7.46  -4.65  -146.017582    2      1      

Converged after 3 iterations.

Dipole moment: (-0.428145, -4.983172, -0.554280) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.044092
Potential:     +336.934701
External:        +0.000000
XC:             -31.469218
Entropy (-ST):   -0.368546
Local:           +6.745300
--------------------------
Free energy:   -146.201855
Extrapolated:  -146.017582

Fermi level: -5.23862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80657    0.22147
  0   207     -5.67870    0.21953
  0   208     -5.55936    0.21358
  0   209     -5.38191    0.17941

  1   206     -5.56083    0.42740
  1   207     -5.30766    0.29603
  1   208     -5.19938    0.17918
  1   209     -5.03957    0.05343



Forces in eV/Ang:
  0 Cu    0.01293    0.00814    0.07592
  1 Cu   -0.01030   -0.03848   -0.16713
  2 Cu   -0.00227    0.00748    0.01300
  3 Cu   -0.00963   -0.00502   -0.04175
  4 Cu   -0.06364    0.08583   -0.01533
  5 Cu    0.05025   -0.05953   -0.11427
  6 Cu    0.00568   -0.00207    0.00637
  7 Cu   -0.02598    0.00019    0.01704
  8 Cu    0.05896   -0.09063    0.00103
  9 Cu   -0.12835    0.09179   -0.07993
 10 Cu    0.00096    0.00193   -0.00552
 11 Cu    0.01499   -0.02270    0.00403
 12 Cu    0.07912   -0.00402    0.01988
 13 Cu   -0.00054    0.11490    0.02454
 14 Cu   -0.00520    0.00304    0.01335
 15 Cu    0.02633    0.01044   -0.02096
 16 Cu    0.03898    0.05390    0.04051
 17 Cu    0.03883   -0.01715    0.05746
 18 Cu   -0.00423    0.00713   -0.00984
 19 Cu   -0.00553    0.01997   -0.06130
 20 Cu    0.00795    0.01611    0.05128
 21 Cu    0.09867    0.06294   -0.09362
 22 Cu    0.00820   -0.01368    0.00982
 23 Cu   -0.03044    0.01019   -0.00814
 24 Cu   -0.08995   -0.01268    0.00817
 25 Cu    0.01953   -0.03742   -0.03071
 26 Cu    0.01446   -0.00928   -0.01537
 27 Cu   -0.02988    0.04021    0.00942
 28 Cu    0.02761   -0.00084    0.06593
 29 Cu   -0.04836   -0.00276   -0.00800
 30 Cu   -0.00451    0.00191    0.00725
 31 Cu   -0.16800    0.14728    0.09026
 32 Cu   -0.06104   -0.05850    0.05726
 33 Cu    0.00174    0.08170   -0.12548
 34 Cu   -0.01153   -0.02204    0.00904
 35 Cu   -0.05265    0.20421   -0.10186
 36 N    -0.00201    0.03071   -0.04276
 37 O     0.10164    0.15583    0.14967
 38 C     0.05220    0.12851    0.01604
 39 N     0.01144    0.00702    0.00266

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.819756    3.158373   17.949801    ( 0.0000,  0.0000,  0.0000)
  37 O      2.414089    2.081444   20.054357    ( 0.0000,  0.0000,  0.0000)
  38 C      2.608781    2.609472   19.025965    ( 0.0000,  0.0000,  0.0000)
  39 N      1.122680    0.632918   17.423456    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:07:28  -2.90   +inf  -146.087918    3      1      
iter:   2  09:09:05  -3.82  -2.73  -146.031396    2      1      
iter:   3  09:10:41  -4.08  -3.06  -146.018295    3      1      
iter:   4  09:12:17  -4.05  -3.28  -146.013252    3      1      
iter:   5  09:13:54  -4.50  -3.45  -146.011961    3      1      
iter:   6  09:15:31  -4.60  -3.50  -146.010441    2      1      
iter:   7  09:17:07  -4.95  -3.75  -146.010121    3      1      
iter:   8  09:18:44  -4.79  -3.85  -146.010401    2      1      
iter:   9  09:20:21  -5.45  -3.85  -146.010130    2      1      
iter:  10  09:21:57  -5.24  -4.00  -146.009759    2      1      
iter:  11  09:23:33  -6.00  -4.18  -146.009750    2      1      
iter:  12  09:25:11  -6.15  -4.19  -146.009771    2      1      
iter:  13  09:26:45  -6.09  -4.38  -146.009778    2      1      
iter:  14  09:28:20  -6.87  -4.48  -146.009768    2      1      
iter:  15  09:29:57  -7.12  -4.55  -146.009767    2      1      
iter:  16  09:31:34  -6.48  -4.58  -146.009779    2      1      
iter:  17  09:33:11  -7.06  -4.67  -146.009781    1      1      
iter:  18  09:34:47  -6.94  -4.69  -146.009760    2      1      
iter:  19  09:36:24  -7.62  -4.91  -146.009765    2      1      

Converged after 19 iterations.

Dipole moment: (-0.452877, -4.950082, -0.531897) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -456.753138
Potential:     +335.920519
External:        +0.000000
XC:             -31.745026
Entropy (-ST):   -0.368691
Local:           +6.752226
--------------------------
Free energy:   -146.194110
Extrapolated:  -146.009765

Fermi level: -5.21380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.77891    0.22144
  0   207     -5.65394    0.21953
  0   208     -5.53626    0.21372
  0   209     -5.35761    0.17959

  1   206     -5.53627    0.42745
  1   207     -5.28280    0.29598
  1   208     -5.17371    0.17827
  1   209     -5.01536    0.05371



Forces in eV/Ang:
  0 Cu    0.01294    0.00797    0.07668
  1 Cu   -0.01012   -0.03871   -0.16734
  2 Cu   -0.00330    0.00799    0.00889
  3 Cu   -0.04311   -0.02699   -0.06613
  4 Cu   -0.06360    0.08587   -0.01449
  5 Cu    0.05052   -0.05971   -0.11405
  6 Cu    0.00585   -0.00111    0.00485
  7 Cu   -0.02835    0.00042    0.01163
  8 Cu    0.05880   -0.09064    0.00186
  9 Cu   -0.12866    0.09233   -0.07926
 10 Cu    0.00082   -0.00031   -0.00904
 11 Cu    0.01233   -0.02463   -0.00189
 12 Cu    0.07910   -0.00393    0.02090
 13 Cu   -0.00099    0.11473    0.02531
 14 Cu   -0.00414    0.00255    0.00875
 15 Cu    0.09358   -0.02235   -0.06766
 16 Cu    0.03916    0.05381    0.04131
 17 Cu    0.03891   -0.01722    0.05807
 18 Cu   -0.00447    0.00918   -0.01321
 19 Cu   -0.00183    0.10260   -0.10909
 20 Cu    0.00759    0.01600    0.05264
 21 Cu    0.09903    0.06312   -0.09229
 22 Cu    0.00863   -0.01457    0.00771
 23 Cu   -0.03089    0.01305   -0.01281
 24 Cu   -0.08993   -0.01244    0.00970
 25 Cu    0.01975   -0.03788   -0.02958
 26 Cu    0.01455   -0.00943   -0.01654
 27 Cu   -0.02744    0.03809    0.00510
 28 Cu    0.02747   -0.00074    0.06702
 29 Cu   -0.04880   -0.00247   -0.00734
 30 Cu   -0.00426    0.00301    0.00677
 31 Cu   -0.16950    0.15047    0.09357
 32 Cu   -0.06052   -0.05862    0.05845
 33 Cu    0.00166    0.08173   -0.12452
 34 Cu   -0.01142   -0.02220    0.00899
 35 Cu   -0.05057    0.20192   -0.09672
 36 N     0.05931    0.09487   -0.03205
 37 O    -0.00952   -0.21785    0.85921
 38 C     0.23331    0.53680   -0.69669
 39 N    -0.01909   -0.11067    0.18164

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824042    3.162003   17.952042    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421416    2.074144   20.061888    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620223    2.613452   19.027107    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119576    0.628764   17.434279    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:46:32  -2.80   +inf  -146.092778    3      1      
iter:   2  09:48:09  -3.72  -2.71  -146.040708    3      1      
iter:   3  09:49:45  -4.03  -3.02  -146.030382    3      1      
iter:   4  09:51:21  -3.91  -3.24  -146.022049    3      1      
iter:   5  09:52:56  -4.21  -3.36  -146.020289    3      1      
iter:   6  09:54:32  -4.45  -3.39  -146.018324    3      1      
iter:   7  09:56:09  -4.94  -3.63  -146.017769    3      1      
iter:   8  09:57:43  -4.57  -3.80  -146.018032    2      1      
iter:   9  09:59:16  -5.32  -3.94  -146.017858    2      1      
iter:  10  10:00:53  -4.86  -3.97  -146.017442    2      1      
iter:  11  10:02:29  -5.20  -4.16  -146.017617    2      1      
iter:  12  10:04:05  -5.78  -4.21  -146.017425    2      1      
iter:  13  10:05:41  -6.17  -4.29  -146.017422    2      1      
iter:  14  10:07:17  -5.95  -4.33  -146.017397    2      1      
iter:  15  10:08:54  -6.14  -4.48  -146.017413    2      1      
iter:  16  10:10:29  -6.30  -4.51  -146.017349    2      1      
iter:  17  10:12:03  -7.07  -4.65  -146.017349    2      1      
iter:  18  10:13:40  -7.96  -4.73  -146.017349    2      1      

Converged after 18 iterations.

Dipole moment: (-0.430226, -4.978456, -0.560037) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.104467
Potential:     +336.991597
External:        +0.000000
XC:             -31.449031
Entropy (-ST):   -0.368495
Local:           +6.728799
--------------------------
Free energy:   -146.201596
Extrapolated:  -146.017349

Fermi level: -5.24520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81373    0.22147
  0   207     -5.68510    0.21952
  0   208     -5.56629    0.21361
  0   209     -5.38966    0.17981

  1   206     -5.56779    0.42747
  1   207     -5.31406    0.29585
  1   208     -5.20568    0.17888
  1   209     -5.04652    0.05360



Forces in eV/Ang:
  0 Cu    0.01324    0.00834    0.07715
  1 Cu   -0.00964   -0.03810   -0.16779
  2 Cu   -0.00166    0.00822    0.01060
  3 Cu   -0.00518   -0.00282   -0.04088
  4 Cu   -0.06347    0.08583   -0.01428
  5 Cu    0.05112   -0.05997   -0.11444
  6 Cu    0.00629   -0.00129    0.00629
  7 Cu   -0.02753    0.00031    0.01276
  8 Cu    0.05897   -0.09059    0.00223
  9 Cu   -0.12864    0.09250   -0.07994
 10 Cu    0.00194    0.00152   -0.00730
 11 Cu    0.01485   -0.02312    0.00158
 12 Cu    0.07898   -0.00379    0.02128
 13 Cu   -0.00181    0.11538    0.02421
 14 Cu   -0.00520    0.00256    0.00939
 15 Cu    0.03232    0.00511   -0.02893
 16 Cu    0.03930    0.05372    0.04194
 17 Cu    0.03847   -0.01804    0.05712
 18 Cu   -0.00476    0.00712   -0.01152
 19 Cu   -0.00546    0.02087   -0.06432
 20 Cu    0.00768    0.01600    0.05238
 21 Cu    0.09866    0.06244   -0.09434
 22 Cu    0.00725   -0.01385    0.00931
 23 Cu   -0.03218    0.01261   -0.01355
 24 Cu   -0.09013   -0.01241    0.00922
 25 Cu    0.02013   -0.03726   -0.03095
 26 Cu    0.01369   -0.00927   -0.01506
 27 Cu   -0.02882    0.03882    0.00508
 28 Cu    0.02710   -0.00074    0.06726
 29 Cu   -0.04879   -0.00270   -0.00885
 30 Cu   -0.00463    0.00212    0.00526
 31 Cu   -0.16710    0.15118    0.08706
 32 Cu   -0.06076   -0.05906    0.05843
 33 Cu    0.00216    0.08182   -0.12620
 34 Cu   -0.01154   -0.02277    0.00912
 35 Cu   -0.04847    0.19856   -0.09870
 36 N     0.00994    0.09500   -0.16358
 37 O     0.12422    0.26334   -0.04682
 38 C    -0.01992   -0.01307    0.28247
 39 N    -0.02019   -0.00587    0.01194

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823652    3.162009   17.951560    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421380    2.075267   20.061167    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619013    2.613005   19.028019    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119546    0.628740   17.433746    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:22:29  -4.56   +inf  -146.019090    2      1      
iter:   2  10:24:06  -5.52  -3.73  -146.018399    2      1      
iter:   3  10:25:43  -5.85  -3.94  -146.017999    2      1      
iter:   4  10:27:19  -5.09  -4.10  -146.017697    3      1      
iter:   5  10:28:56  -5.92  -4.27  -146.017692    2      1      
iter:   6  10:30:33  -6.81  -4.28  -146.017671    2      1      
iter:   7  10:32:09  -5.82  -4.34  -146.017675    3      1      
iter:   8  10:33:44  -6.40  -4.39  -146.017659    2      1      
iter:   9  10:35:21  -6.39  -4.54  -146.017682    2      1      
iter:  10  10:36:54  -7.12  -4.62  -146.017678    2      1      
iter:  11  10:38:27  -6.25  -4.64  -146.017605    2      1      
iter:  12  10:39:59  -6.84  -4.87  -146.017598    2      1      
iter:  13  10:41:32  -7.32  -4.87  -146.017610    2      1      
iter:  14  10:43:04  -7.54  -5.05  -146.017617    2      1      

Converged after 14 iterations.

Dipole moment: (-0.430168, -4.980732, -0.553298) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.866374
Potential:     +336.774598
External:        +0.000000
XC:             -31.489418
Entropy (-ST):   -0.368501
Local:           +6.747827
--------------------------
Free energy:   -146.201867
Extrapolated:  -146.017617

Fermi level: -5.23657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80432    0.22146
  0   207     -5.67654    0.21953
  0   208     -5.55773    0.21362
  0   209     -5.38054    0.17965

  1   206     -5.55896    0.42743
  1   207     -5.30563    0.29604
  1   208     -5.19694    0.17875
  1   209     -5.03776    0.05354



Forces in eV/Ang:
  0 Cu    0.01317    0.00823    0.07964
  1 Cu   -0.00993   -0.03852   -0.16608
  2 Cu   -0.00067    0.00631    0.00988
  3 Cu   -0.00958   -0.00588   -0.04455
  4 Cu   -0.06351    0.08596   -0.01181
  5 Cu    0.05076   -0.05991   -0.11343
  6 Cu    0.00580   -0.00115    0.00341
  7 Cu   -0.02457   -0.00096    0.01215
  8 Cu    0.05903   -0.09062    0.00458
  9 Cu   -0.12881    0.09241   -0.07874
 10 Cu    0.00078    0.00275   -0.00836
 11 Cu    0.01360   -0.02075   -0.00001
 12 Cu    0.07893   -0.00395    0.02370
 13 Cu   -0.00153    0.11501    0.02543
 14 Cu   -0.00643    0.00204    0.00988
 15 Cu    0.03702    0.00410   -0.03252
 16 Cu    0.03911    0.05366    0.04413
 17 Cu    0.03860   -0.01777    0.05819
 18 Cu   -0.00383    0.00620   -0.01279
 19 Cu   -0.00429    0.02828   -0.06757
 20 Cu    0.00756    0.01602    0.05478
 21 Cu    0.09875    0.06278   -0.09304
 22 Cu    0.00646   -0.01309    0.00656
 23 Cu   -0.03105    0.01097   -0.01331
 24 Cu   -0.09001   -0.01252    0.01173
 25 Cu    0.02014   -0.03754   -0.02930
 26 Cu    0.01382   -0.00946   -0.01757
 27 Cu   -0.02877    0.03960    0.00467
 28 Cu    0.02734   -0.00067    0.06946
 29 Cu   -0.04860   -0.00249   -0.00758
 30 Cu   -0.00497    0.00283    0.00431
 31 Cu   -0.17116    0.14903    0.09018
 32 Cu   -0.06068   -0.05879    0.06055
 33 Cu    0.00219    0.08203   -0.12467
 34 Cu   -0.00961   -0.02203    0.00728
 35 Cu   -0.05046    0.20167   -0.10028
 36 N    -0.00032    0.03263   -0.02753
 37 O     0.09346    0.15726    0.13660
 38 C     0.05609    0.12807    0.00973
 39 N    -0.01699   -0.00729    0.04949

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823850    3.162039   17.951721    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421380    2.075112   20.061287    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619377    2.613011   19.027988    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119317    0.628605   17.434196    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:47:03  -5.65   +inf  -146.017505    2      1      
iter:   2  10:48:39  -6.59  -4.12  -146.017563    2      1      
iter:   3  10:50:15  -6.91  -4.48  -146.017627    2      1      
iter:   4  10:51:49  -6.40  -4.70  -146.017646    2      1      
iter:   5  10:53:23  -6.80  -4.99  -146.017666    2      1      
iter:   6  10:54:57  -7.42  -5.05  -146.017645    2      1      

Converged after 6 iterations.

Dipole moment: (-0.429357, -4.981906, -0.553958) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.863637
Potential:     +336.774455
External:        +0.000000
XC:             -31.484114
Entropy (-ST):   -0.368501
Local:           +6.739901
--------------------------
Free energy:   -146.201896
Extrapolated:  -146.017645

Fermi level: -5.23764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80554    0.22147
  0   207     -5.67760    0.21953
  0   208     -5.55872    0.21361
  0   209     -5.38160    0.17964

  1   206     -5.56003    0.42743
  1   207     -5.30667    0.29602
  1   208     -5.19805    0.17880
  1   209     -5.03883    0.05354



Forces in eV/Ang:
  0 Cu    0.01319    0.00825    0.07886
  1 Cu   -0.00990   -0.03853   -0.16651
  2 Cu   -0.00060    0.00630    0.01084
  3 Cu   -0.00945   -0.00583   -0.04389
  4 Cu   -0.06350    0.08594   -0.01258
  5 Cu    0.05075   -0.05981   -0.11385
  6 Cu    0.00583   -0.00114    0.00413
  7 Cu   -0.02411   -0.00102    0.01287
  8 Cu    0.05902   -0.09061    0.00378
  9 Cu   -0.12873    0.09238   -0.07914
 10 Cu    0.00102    0.00300   -0.00737
 11 Cu    0.01328   -0.02069    0.00057
 12 Cu    0.07892   -0.00390    0.02287
 13 Cu   -0.00147    0.11498    0.02498
 14 Cu   -0.00648    0.00195    0.01111
 15 Cu    0.03560    0.00475   -0.03081
 16 Cu    0.03913    0.05363    0.04330
 17 Cu    0.03859   -0.01773    0.05769
 18 Cu   -0.00383    0.00607   -0.01160
 19 Cu   -0.00480    0.02683   -0.06687
 20 Cu    0.00756    0.01602    0.05396
 21 Cu    0.09870    0.06276   -0.09351
 22 Cu    0.00642   -0.01297    0.00748
 23 Cu   -0.03082    0.01077   -0.01272
 24 Cu   -0.09002   -0.01251    0.01091
 25 Cu    0.02006   -0.03753   -0.02982
 26 Cu    0.01381   -0.00959   -0.01695
 27 Cu   -0.02904    0.03954    0.00529
 28 Cu    0.02731   -0.00070    0.06871
 29 Cu   -0.04857   -0.00249   -0.00798
 30 Cu   -0.00508    0.00260    0.00513
 31 Cu   -0.17098    0.14915    0.08879
 32 Cu   -0.06068   -0.05879    0.05975
 33 Cu    0.00217    0.08198   -0.12513
 34 Cu   -0.00975   -0.02193    0.00765
 35 Cu   -0.05010    0.20050   -0.10027
 36 N     0.00555    0.03582   -0.03658
 37 O     0.09825    0.16107    0.12985
 38 C     0.05749    0.11943    0.03041
 39 N    -0.01850   -0.00518    0.05207

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.835309    3.163785   17.960989    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421408    2.066162   20.068187    ( 0.0000,  0.0000,  0.0000)
  38 C      2.640421    2.613350   19.026166    ( 0.0000,  0.0000,  0.0000)
  39 N      1.106046    0.620780   17.460196    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:00:36  -2.34   +inf  -146.161762    3      1      
iter:   2  11:02:12  -3.27  -2.55  -146.045113    3      1      
iter:   3  11:03:49  -3.56  -2.84  -146.019516    3      1      
iter:   4  11:05:26  -3.59  -3.02  -146.005623    3      1      
iter:   5  11:07:02  -3.77  -3.16  -146.003242    3      1      
iter:   6  11:08:39  -4.04  -3.22  -145.998163    3      1      
iter:   7  11:10:16  -4.66  -3.40  -145.997230    3      1      
iter:   8  11:11:53  -4.11  -3.50  -145.997518    3      1      
iter:   9  11:13:29  -4.63  -3.58  -145.996865    2      1      
iter:  10  11:15:06  -4.97  -3.66  -145.995901    2      1      
iter:  11  11:16:43  -4.99  -3.74  -145.995715    2      1      
iter:  12  11:18:19  -5.35  -3.87  -145.995708    2      1      
iter:  13  11:19:56  -5.66  -4.00  -145.995736    2      1      
iter:  14  11:21:33  -6.07  -4.02  -145.995694    2      1      
iter:  15  11:23:09  -6.07  -4.07  -145.995649    2      1      
iter:  16  11:24:46  -6.65  -4.19  -145.995643    2      1      
iter:  17  11:26:22  -5.95  -4.19  -145.995552    2      1      
iter:  18  11:27:59  -5.68  -4.29  -145.995537    2      1      
iter:  19  11:29:33  -6.61  -4.43  -145.995524    2      1      
iter:  20  11:31:07  -6.97  -4.46  -145.995507    2      1      
iter:  21  11:32:41  -7.05  -4.54  -145.995503    2      1      
iter:  22  11:34:14  -7.20  -4.62  -145.995501    2      1      
iter:  23  11:35:43  -6.51  -4.66  -145.995528    2      1      
iter:  24  11:37:16  -7.40  -4.90  -145.995529    2      1      

Converged after 24 iterations.

Dipole moment: (-0.384888, -5.040446, -0.608888) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -459.345213
Potential:     +337.955482
External:        +0.000000
XC:             -31.168282
Entropy (-ST):   -0.368099
Local:           +6.746534
--------------------------
Free energy:   -146.179578
Extrapolated:  -145.995529

Fermi level: -5.29794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.87349    0.22152
  0   207     -5.73770    0.21952
  0   208     -5.61502    0.21327
  0   209     -5.44254    0.17986

  1   206     -5.62003    0.42738
  1   207     -5.36670    0.29575
  1   208     -5.26052    0.18112
  1   209     -5.09829    0.05314



Forces in eV/Ang:
  0 Cu    0.01397    0.00885    0.08064
  1 Cu   -0.00966   -0.03834   -0.16651
  2 Cu    0.00141    0.00270    0.01480
  3 Cu    0.04219    0.02370   -0.00488
  4 Cu   -0.06306    0.08571   -0.01206
  5 Cu    0.05099   -0.05982   -0.11357
  6 Cu    0.00390   -0.00099    0.00462
  7 Cu   -0.01736   -0.00314    0.01839
  8 Cu    0.05941   -0.09001    0.00495
  9 Cu   -0.12853    0.09237   -0.07905
 10 Cu    0.00036    0.00638   -0.00276
 11 Cu    0.01436   -0.01496    0.00689
 12 Cu    0.07839   -0.00368    0.02341
 13 Cu   -0.00128    0.11544    0.02403
 14 Cu   -0.00823    0.00184    0.01557
 15 Cu   -0.12402    0.07481    0.07302
 16 Cu    0.03920    0.05310    0.04426
 17 Cu    0.03867   -0.01774    0.05685
 18 Cu   -0.00132    0.00366   -0.00717
 19 Cu   -0.01151   -0.12506    0.01871
 20 Cu    0.00791    0.01627    0.05359
 21 Cu    0.09872    0.06241   -0.09451
 22 Cu    0.00485   -0.01053    0.00898
 23 Cu   -0.02904    0.00733   -0.01077
 24 Cu   -0.09023   -0.01280    0.01089
 25 Cu    0.01984   -0.03725   -0.03063
 26 Cu    0.01257   -0.00988   -0.01619
 27 Cu   -0.03211    0.04046    0.00680
 28 Cu    0.02659   -0.00107    0.06909
 29 Cu   -0.04863   -0.00303   -0.00879
 30 Cu   -0.00598    0.00258    0.00352
 31 Cu   -0.17572    0.15268    0.08442
 32 Cu   -0.06134   -0.05908    0.06016
 33 Cu    0.00224    0.08194   -0.12566
 34 Cu   -0.00828   -0.02189    0.00475
 35 Cu   -0.04129    0.16226   -0.07652
 36 N     0.06946    0.36899   -0.78661
 37 O     0.38223    0.84433   -0.97348
 38 C    -0.42762   -0.78529    1.77070
 39 N     0.33529    0.18024   -0.24325

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824546    3.162206   17.951976    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420737    2.075260   20.061347    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619907    2.612964   19.027913    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118622    0.628345   17.435544    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:45:49  -2.39   +inf  -146.193146    3      1      
iter:   2  11:47:26  -3.30  -2.55  -146.067938    2      1      
iter:   3  11:49:03  -3.63  -2.87  -146.039841    3      1      
iter:   4  11:50:39  -3.53  -3.05  -146.026889    3      1      
iter:   5  11:52:16  -3.99  -3.19  -146.024492    3      1      
iter:   6  11:53:53  -4.12  -3.23  -146.019968    3      1      
iter:   7  11:55:30  -4.41  -3.47  -146.018793    3      1      
iter:   8  11:57:07  -4.20  -3.64  -146.019353    3      1      
iter:   9  11:58:44  -4.85  -3.64  -146.018798    2      1      
iter:  10  12:00:21  -4.72  -3.73  -146.017749    2      1      
iter:  11  12:01:58  -5.28  -3.90  -146.017706    2      1      
iter:  12  12:03:35  -5.78  -3.98  -146.017651    2      1      
iter:  13  12:05:12  -5.74  -4.03  -146.017716    2      1      
iter:  14  12:06:49  -5.92  -4.11  -146.017677    2      1      
iter:  15  12:08:26  -6.59  -4.37  -146.017680    2      1      
iter:  16  12:10:03  -5.96  -4.38  -146.017710    2      1      
iter:  17  12:11:40  -6.34  -4.37  -146.017743    2      1      
iter:  18  12:13:14  -6.09  -4.35  -146.017672    2      1      
iter:  19  12:14:48  -6.57  -4.68  -146.017671    2      1      
iter:  20  12:16:22  -7.41  -4.75  -146.017669    2      1      

Converged after 20 iterations.

Dipole moment: (-0.427573, -4.984329, -0.555733) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.196512
Potential:     +337.061984
External:        +0.000000
XC:             -31.449625
Entropy (-ST):   -0.368504
Local:           +6.750736
--------------------------
Free energy:   -146.201921
Extrapolated:  -146.017669

Fermi level: -5.24002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80828    0.22147
  0   207     -5.68015    0.21953
  0   208     -5.56081    0.21358
  0   209     -5.38357    0.17950

  1   206     -5.56232    0.42742
  1   207     -5.30906    0.29603
  1   208     -5.20065    0.17904
  1   209     -5.04108    0.05348



Forces in eV/Ang:
  0 Cu    0.01308    0.00818    0.07679
  1 Cu   -0.01070   -0.03906   -0.16838
  2 Cu   -0.00353    0.00483    0.01317
  3 Cu   -0.00820   -0.00515   -0.04299
  4 Cu   -0.06345    0.08576   -0.01499
  5 Cu    0.04976   -0.05931   -0.11450
  6 Cu    0.00407   -0.00188    0.00440
  7 Cu   -0.02319   -0.00207    0.01345
  8 Cu    0.05891   -0.09045    0.00154
  9 Cu   -0.12845    0.09158   -0.07973
 10 Cu   -0.00050    0.00172   -0.00411
 11 Cu    0.01181   -0.01983    0.00021
 12 Cu    0.07892   -0.00391    0.02025
 13 Cu    0.00032    0.11463    0.02449
 14 Cu   -0.00540    0.00202    0.01486
 15 Cu    0.02787    0.00995   -0.02483
 16 Cu    0.03898    0.05359    0.04080
 17 Cu    0.03929   -0.01641    0.05675
 18 Cu   -0.00311    0.00933   -0.01084
 19 Cu   -0.00218    0.02259   -0.05939
 20 Cu    0.00787    0.01613    0.05184
 21 Cu    0.09917    0.06345   -0.09261
 22 Cu    0.00953   -0.01383    0.00784
 23 Cu   -0.02795    0.01004   -0.00924
 24 Cu   -0.08989   -0.01269    0.00906
 25 Cu    0.01910   -0.03786   -0.02995
 26 Cu    0.01552   -0.00961   -0.01659
 27 Cu   -0.02806    0.03853    0.00530
 28 Cu    0.02742   -0.00089    0.06641
 29 Cu   -0.04831   -0.00268   -0.00738
 30 Cu   -0.00397    0.00324    0.00701
 31 Cu   -0.17393    0.14952    0.08913
 32 Cu   -0.06086   -0.05844    0.05790
 33 Cu    0.00138    0.08170   -0.12494
 34 Cu   -0.01105   -0.02125    0.00802
 35 Cu   -0.05189    0.19813   -0.09832
 36 N    -0.02625    0.03843   -0.05360
 37 O     0.10138    0.17613    0.10370
 38 C     0.03690    0.10396    0.06421
 39 N     0.00274    0.01238    0.02559

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824140    3.162144   17.951765    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420464    2.075332   20.061160    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619637    2.612952   19.027684    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118796    0.628603   17.435242    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:24:57  -4.78   +inf  -146.018632    2      1      
iter:   2  12:26:33  -6.04  -4.04  -146.018265    2      1      
iter:   3  12:28:09  -6.02  -4.15  -146.017840    2      1      
iter:   4  12:29:43  -5.78  -4.35  -146.017668    2      1      
iter:   5  12:31:18  -6.02  -4.55  -146.017617    2      1      
iter:   6  12:32:53  -6.29  -4.75  -146.017601    2      1      
iter:   7  12:34:26  -6.80  -5.09  -146.017601    2      1      
iter:   8  12:35:56  -7.45  -5.17  -146.017609    2      1      

Converged after 8 iterations.

Dipole moment: (-0.428678, -4.981850, -0.555294) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.008466
Potential:     +336.899860
External:        +0.000000
XC:             -31.468653
Entropy (-ST):   -0.368489
Local:           +6.743894
--------------------------
Free energy:   -146.201853
Extrapolated:  -146.017609

Fermi level: -5.23912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80726    0.22147
  0   207     -5.67908    0.21953
  0   208     -5.55997    0.21359
  0   209     -5.38295    0.17960

  1   206     -5.56143    0.42742
  1   207     -5.30815    0.29602
  1   208     -5.19966    0.17895
  1   209     -5.04024    0.05351



Forces in eV/Ang:
  0 Cu    0.01324    0.00823    0.07904
  1 Cu   -0.01002   -0.03858   -0.16594
  2 Cu   -0.00076    0.00651    0.00967
  3 Cu   -0.00646   -0.00435   -0.04097
  4 Cu   -0.06349    0.08597   -0.01261
  5 Cu    0.05069   -0.05994   -0.11328
  6 Cu    0.00581   -0.00114    0.00392
  7 Cu   -0.02509   -0.00093    0.01269
  8 Cu    0.05906   -0.09057    0.00391
  9 Cu   -0.12886    0.09245   -0.07871
 10 Cu    0.00078    0.00254   -0.00877
 11 Cu    0.01385   -0.02114    0.00036
 12 Cu    0.07889   -0.00395    0.02291
 13 Cu   -0.00142    0.11496    0.02559
 14 Cu   -0.00609    0.00201    0.00904
 15 Cu    0.02740    0.00774   -0.02547
 16 Cu    0.03915    0.05366    0.04338
 17 Cu    0.03863   -0.01772    0.05845
 18 Cu   -0.00381    0.00645   -0.01272
 19 Cu   -0.00522    0.02123   -0.06378
 20 Cu    0.00759    0.01604    0.05404
 21 Cu    0.09882    0.06284   -0.09310
 22 Cu    0.00669   -0.01299    0.00704
 23 Cu   -0.03141    0.01149   -0.01387
 24 Cu   -0.09003   -0.01256    0.01109
 25 Cu    0.02018   -0.03759   -0.02935
 26 Cu    0.01361   -0.00959   -0.01722
 27 Cu   -0.02879    0.03974    0.00480
 28 Cu    0.02727   -0.00069    0.06878
 29 Cu   -0.04861   -0.00249   -0.00759
 30 Cu   -0.00505    0.00290    0.00397
 31 Cu   -0.16958    0.14942    0.08857
 32 Cu   -0.06074   -0.05882    0.05996
 33 Cu    0.00216    0.08212   -0.12446
 34 Cu   -0.00982   -0.02215    0.00720
 35 Cu   -0.04995    0.20053   -0.10060
 36 N    -0.00748    0.04545   -0.06570
 37 O     0.10524    0.17335    0.09991
 38 C     0.02939    0.09933    0.07188
 39 N    -0.00394    0.00171    0.02138

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.822969    3.162065   17.950910    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419797    2.075532   20.060568    ( 0.0000,  0.0000,  0.0000)
  38 C      2.618494    2.613070   19.027099    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119222    0.629215   17.434114    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:39:53  -4.78   +inf  -146.018395    2      1      
iter:   2  12:41:29  -5.76  -3.86  -146.017770    2      1      
iter:   3  12:43:05  -6.11  -4.15  -146.017485    2      1      
iter:   4  12:44:42  -6.21  -4.30  -146.017456    2      1      
iter:   5  12:46:18  -6.66  -4.53  -146.017439    2      1      
iter:   6  12:47:55  -6.44  -4.59  -146.017421    2      1      
iter:   7  12:49:29  -6.84  -4.90  -146.017413    2      1      
iter:   8  12:51:02  -6.57  -4.89  -146.017421    2      1      
iter:   9  12:52:35  -7.10  -5.09  -146.017427    2      1      
iter:  10  12:54:08  -7.63  -5.16  -146.017421    2      1      

Converged after 10 iterations.

Dipole moment: (-0.432073, -4.976510, -0.554025) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.886307
Potential:     +336.795454
External:        +0.000000
XC:             -31.486935
Entropy (-ST):   -0.368482
Local:           +6.744608
--------------------------
Free energy:   -146.201662
Extrapolated:  -146.017421

Fermi level: -5.23770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80543    0.22146
  0   207     -5.67754    0.21952
  0   208     -5.55890    0.21362
  0   209     -5.38177    0.17968

  1   206     -5.56010    0.42743
  1   207     -5.30670    0.29599
  1   208     -5.19819    0.17888
  1   209     -5.03886    0.05352



Forces in eV/Ang:
  0 Cu    0.01319    0.00824    0.07876
  1 Cu   -0.00977   -0.03840   -0.16671
  2 Cu   -0.00051    0.00709    0.00956
  3 Cu   -0.00767   -0.00582   -0.04135
  4 Cu   -0.06352    0.08591   -0.01268
  5 Cu    0.05092   -0.05990   -0.11395
  6 Cu    0.00631   -0.00101    0.00401
  7 Cu   -0.02548   -0.00039    0.01303
  8 Cu    0.05899   -0.09061    0.00375
  9 Cu   -0.12875    0.09250   -0.07934
 10 Cu    0.00119    0.00255   -0.00864
 11 Cu    0.01368   -0.02158    0.00134
 12 Cu    0.07891   -0.00389    0.02292
 13 Cu   -0.00172    0.11506    0.02486
 14 Cu   -0.00636    0.00215    0.00924
 15 Cu    0.03304    0.00449   -0.02896
 16 Cu    0.03917    0.05363    0.04350
 17 Cu    0.03854   -0.01793    0.05773
 18 Cu   -0.00426    0.00613   -0.01292
 19 Cu   -0.00606    0.02908   -0.07054
 20 Cu    0.00757    0.01603    0.05398
 21 Cu    0.09867    0.06269   -0.09362
 22 Cu    0.00636   -0.01333    0.00714
 23 Cu   -0.03199    0.01166   -0.01367
 24 Cu   -0.09002   -0.01249    0.01082
 25 Cu    0.02018   -0.03753   -0.03009
 26 Cu    0.01367   -0.00951   -0.01725
 27 Cu   -0.02913    0.03967    0.00547
 28 Cu    0.02731   -0.00070    0.06871
 29 Cu   -0.04867   -0.00250   -0.00830
 30 Cu   -0.00510    0.00274    0.00432
 31 Cu   -0.16882    0.14927    0.08917
 32 Cu   -0.06066   -0.05882    0.05981
 33 Cu    0.00222    0.08200   -0.12548
 34 Cu   -0.00986   -0.02226    0.00761
 35 Cu   -0.04956    0.20475   -0.10374
 36 N     0.02067    0.03964   -0.04229
 37 O     0.11205    0.16908    0.10914
 38 C     0.04148    0.11087    0.05970
 39 N    -0.01336   -0.01942    0.04358

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823781    3.162158   17.951481    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420180    2.075410   20.060904    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619248    2.613021   19.027492    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118861    0.628745   17.435043    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:48  -5.02   +inf  -146.017478    2      1      
iter:   2  13:04:24  -6.03  -3.96  -146.017479    2      1      
iter:   3  13:06:01  -6.31  -4.27  -146.017563    1      1      
iter:   4  13:07:37  -6.22  -4.45  -146.017537    2      1      
iter:   5  13:09:13  -6.56  -4.69  -146.017553    2      1      
iter:   6  13:10:50  -6.49  -4.77  -146.017571    2      1      
iter:   7  13:12:27  -6.98  -4.88  -146.017581    1      1      
iter:   8  13:14:02  -6.72  -4.94  -146.017555    2      1      
iter:   9  13:15:35  -7.46  -5.23  -146.017552    2      1      

Converged after 9 iterations.

Dipole moment: (-0.429473, -4.980604, -0.554734) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.908174
Potential:     +336.811084
External:        +0.000000
XC:             -31.478495
Entropy (-ST):   -0.368492
Local:           +6.742279
--------------------------
Free energy:   -146.201798
Extrapolated:  -146.017552

Fermi level: -5.23862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80660    0.22147
  0   207     -5.67861    0.21953
  0   208     -5.55959    0.21360
  0   209     -5.38255    0.17963

  1   206     -5.56099    0.42743
  1   207     -5.30762    0.29599
  1   208     -5.19914    0.17892
  1   209     -5.03974    0.05351



Forces in eV/Ang:
  0 Cu    0.01324    0.00824    0.07829
  1 Cu   -0.01000   -0.03870   -0.16697
  2 Cu   -0.00097    0.00556    0.01213
  3 Cu   -0.00506   -0.00314   -0.04263
  4 Cu   -0.06343    0.08596   -0.01332
  5 Cu    0.05056   -0.05974   -0.11428
  6 Cu    0.00529   -0.00105    0.00438
  7 Cu   -0.02330   -0.00170    0.01283
  8 Cu    0.05908   -0.09051    0.00314
  9 Cu   -0.12875    0.09234   -0.07943
 10 Cu    0.00072    0.00312   -0.00600
 11 Cu    0.01377   -0.01970   -0.00025
 12 Cu    0.07888   -0.00395    0.02217
 13 Cu   -0.00126    0.11488    0.02461
 14 Cu   -0.00637    0.00141    0.01216
 15 Cu    0.02748    0.00910   -0.02706
 16 Cu    0.03911    0.05360    0.04260
 17 Cu    0.03873   -0.01757    0.05721
 18 Cu   -0.00382    0.00678   -0.01133
 19 Cu   -0.00459    0.02265   -0.06434
 20 Cu    0.00754    0.01606    0.05321
 21 Cu    0.09873    0.06289   -0.09373
 22 Cu    0.00674   -0.01299    0.00777
 23 Cu   -0.03049    0.01080   -0.01204
 24 Cu   -0.09002   -0.01258    0.01034
 25 Cu    0.02000   -0.03760   -0.02993
 26 Cu    0.01407   -0.00972   -0.01657
 27 Cu   -0.02877    0.03953    0.00506
 28 Cu    0.02723   -0.00074    0.06808
 29 Cu   -0.04853   -0.00244   -0.00825
 30 Cu   -0.00463    0.00290    0.00526
 31 Cu   -0.17184    0.14854    0.08765
 32 Cu   -0.06072   -0.05876    0.05915
 33 Cu    0.00214    0.08199   -0.12536
 34 Cu   -0.00967   -0.02170    0.00798
 35 Cu   -0.05096    0.20096   -0.10106
 36 N     0.00513    0.03898   -0.05352
 37 O     0.11156    0.16894    0.11062
 38 C     0.03967    0.10759    0.06195
 39 N    -0.00801   -0.00604    0.02705

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.825262    3.162299   17.952396    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421278    2.075244   20.061528    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620549    2.612888   19.028228    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118193    0.628008   17.436443    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:19:38  -4.65   +inf  -146.017703    2      1      
iter:   2  13:21:16  -5.61  -3.80  -146.017633    2      1      
iter:   3  13:22:53  -6.08  -4.12  -146.017759    2      1      
iter:   4  13:24:30  -6.29  -4.27  -146.017736    2      1      
iter:   5  13:26:07  -6.76  -4.44  -146.017749    2      1      
iter:   6  13:27:43  -6.33  -4.48  -146.017756    2      1      
iter:   7  13:29:17  -6.66  -4.85  -146.017766    2      1      
iter:   8  13:30:53  -6.90  -4.81  -146.017745    2      1      
iter:   9  13:32:29  -7.14  -5.07  -146.017738    2      1      
iter:  10  13:34:03  -7.76  -5.15  -146.017740    2      1      

Converged after 10 iterations.

Dipole moment: (-0.425316, -4.986856, -0.555805) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.057879
Potential:     +336.939712
External:        +0.000000
XC:             -31.456858
Entropy (-ST):   -0.368507
Local:           +6.741540
--------------------------
Free energy:   -146.201993
Extrapolated:  -146.017740

Fermi level: -5.23995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80825    0.22147
  0   207     -5.67997    0.21953
  0   208     -5.56065    0.21358
  0   209     -5.38356    0.17952

  1   206     -5.56221    0.42741
  1   207     -5.30897    0.29601
  1   208     -5.20057    0.17903
  1   209     -5.04106    0.05350



Forces in eV/Ang:
  0 Cu    0.01346    0.00842    0.07826
  1 Cu   -0.00970   -0.03820   -0.16713
  2 Cu   -0.00055    0.00600    0.01206
  3 Cu   -0.00373   -0.00120   -0.04141
  4 Cu   -0.06332    0.08600   -0.01321
  5 Cu    0.05098   -0.05973   -0.11425
  6 Cu    0.00539   -0.00126    0.00436
  7 Cu   -0.02254   -0.00114    0.01380
  8 Cu    0.05909   -0.09056    0.00312
  9 Cu   -0.12861    0.09225   -0.07951
 10 Cu    0.00101    0.00323   -0.00610
 11 Cu    0.01475   -0.01991    0.00068
 12 Cu    0.07885   -0.00369    0.02217
 13 Cu   -0.00169    0.11519    0.02438
 14 Cu   -0.00683    0.00192    0.01218
 15 Cu    0.01997    0.01302   -0.02119
 16 Cu    0.03932    0.05366    0.04274
 17 Cu    0.03849   -0.01778    0.05710
 18 Cu   -0.00382    0.00609   -0.01153
 19 Cu   -0.00384    0.01299   -0.05547
 20 Cu    0.00773    0.01593    0.05321
 21 Cu    0.09856    0.06238   -0.09385
 22 Cu    0.00636   -0.01314    0.00750
 23 Cu   -0.03041    0.00949   -0.01039
 24 Cu   -0.09024   -0.01255    0.01014
 25 Cu    0.02005   -0.03733   -0.03010
 26 Cu    0.01395   -0.00911   -0.01671
 27 Cu   -0.02930    0.03975    0.00582
 28 Cu    0.02692   -0.00075    0.06805
 29 Cu   -0.04870   -0.00245   -0.00829
 30 Cu   -0.00460    0.00249    0.00486
 31 Cu   -0.17282    0.14878    0.08902
 32 Cu   -0.06090   -0.05915    0.05921
 33 Cu    0.00220    0.08166   -0.12545
 34 Cu   -0.00967   -0.02197    0.00742
 35 Cu   -0.05171    0.19637   -0.09718
 36 N    -0.02763    0.04111   -0.06827
 37 O     0.10386    0.16809    0.11244
 38 C     0.03590    0.10584    0.05673
 39 N     0.00467    0.01850    0.00533

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824251    3.162205   17.951704    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420535    2.075351   20.061037    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619608    2.612990   19.027667    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118601    0.628532   17.435502    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:35  -4.89   +inf  -146.018461    2      1      
iter:   2  13:44:10  -5.89  -3.95  -146.017955    2      1      
iter:   3  13:45:47  -6.33  -4.24  -146.017734    2      1      
iter:   4  13:47:23  -6.09  -4.45  -146.017652    2      1      
iter:   5  13:49:00  -6.36  -4.62  -146.017620    2      1      
iter:   6  13:50:36  -6.55  -4.70  -146.017609    2      1      
iter:   7  13:52:13  -6.94  -4.84  -146.017604    2      1      
iter:   8  13:53:49  -6.50  -4.85  -146.017628    2      1      
iter:   9  13:55:26  -7.25  -5.19  -146.017632    2      1      
iter:  10  13:57:00  -8.17  -5.23  -146.017627    2      1      

Converged after 10 iterations.

Dipole moment: (-0.428499, -4.982761, -0.555057) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.980715
Potential:     +336.875036
External:        +0.000000
XC:             -31.471003
Entropy (-ST):   -0.368477
Local:           +6.743294
--------------------------
Free energy:   -146.201865
Extrapolated:  -146.017627

Fermi level: -5.23891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80701    0.22147
  0   207     -5.67884    0.21953
  0   208     -5.55984    0.21360
  0   209     -5.38277    0.17961

  1   206     -5.56125    0.42742
  1   207     -5.30794    0.29602
  1   208     -5.19948    0.17896
  1   209     -5.04000    0.05349



Forces in eV/Ang:
  0 Cu    0.01317    0.00821    0.07873
  1 Cu   -0.01002   -0.03873   -0.16671
  2 Cu   -0.00102    0.00625    0.00999
  3 Cu   -0.00603   -0.00495   -0.03996
  4 Cu   -0.06351    0.08590   -0.01293
  5 Cu    0.05053   -0.05981   -0.11389
  6 Cu    0.00574   -0.00101    0.00396
  7 Cu   -0.02530   -0.00095    0.01309
  8 Cu    0.05903   -0.09053    0.00363
  9 Cu   -0.12880    0.09239   -0.07922
 10 Cu    0.00074    0.00250   -0.00812
 11 Cu    0.01313   -0.02095    0.00146
 12 Cu    0.07889   -0.00400    0.02265
 13 Cu   -0.00122    0.11486    0.02496
 14 Cu   -0.00597    0.00184    0.00968
 15 Cu    0.02546    0.00790   -0.02369
 16 Cu    0.03907    0.05359    0.04315
 17 Cu    0.03878   -0.01761    0.05771
 18 Cu   -0.00382    0.00668   -0.01246
 19 Cu   -0.00549    0.01978   -0.06416
 20 Cu    0.00753    0.01609    0.05375
 21 Cu    0.09881    0.06300   -0.09347
 22 Cu    0.00679   -0.01301    0.00727
 23 Cu   -0.03138    0.01185   -0.01356
 24 Cu   -0.08995   -0.01254    0.01079
 25 Cu    0.02001   -0.03765   -0.02992
 26 Cu    0.01377   -0.00981   -0.01714
 27 Cu   -0.02892    0.03951    0.00547
 28 Cu    0.02739   -0.00073    0.06851
 29 Cu   -0.04854   -0.00251   -0.00809
 30 Cu   -0.00499    0.00303    0.00446
 31 Cu   -0.16942    0.14968    0.08982
 32 Cu   -0.06067   -0.05868    0.05966
 33 Cu    0.00210    0.08209   -0.12512
 34 Cu   -0.00989   -0.02194    0.00738
 35 Cu   -0.04914    0.20170   -0.10066
 36 N    -0.00491    0.04462   -0.05861
 37 O     0.10565    0.16996    0.10776
 38 C     0.03743    0.10645    0.06213
 39 N    -0.00183    0.00045    0.01944

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823947    3.162230   17.951449    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420173    2.075426   20.060674    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619266    2.613077   19.027333    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118698    0.628667   17.435254    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:00:59  -5.62   +inf  -146.017657    2      1      
iter:   2  14:02:35  -6.64  -4.38  -146.017570    2      1      
iter:   3  14:04:11  -7.10  -4.62  -146.017525    2      1      
iter:   4  14:05:47  -6.78  -4.78  -146.017547    2      1      
iter:   5  14:07:23  -7.33  -4.94  -146.017550    2      1      
iter:   6  14:08:59  -7.39  -4.97  -146.017555    2      1      
iter:   7  14:10:35  -7.47  -5.24  -146.017560    2      1      

Converged after 7 iterations.

Dipole moment: (-0.429126, -4.981537, -0.554621) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.956067
Potential:     +336.854397
External:        +0.000000
XC:             -31.476058
Entropy (-ST):   -0.368449
Local:           +6.744392
--------------------------
Free energy:   -146.201785
Extrapolated:  -146.017560

Fermi level: -5.23853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80662    0.22147
  0   207     -5.67842    0.21952
  0   208     -5.55958    0.21361
  0   209     -5.38255    0.17966

  1   206     -5.56093    0.42743
  1   207     -5.30755    0.29600
  1   208     -5.19908    0.17894
  1   209     -5.03960    0.05348



Forces in eV/Ang:
  0 Cu    0.01298    0.00812    0.07850
  1 Cu   -0.01025   -0.03914   -0.16698
  2 Cu   -0.00104    0.00542    0.01047
  3 Cu   -0.00498   -0.00433   -0.04201
  4 Cu   -0.06358    0.08579   -0.01329
  5 Cu    0.05020   -0.05982   -0.11416
  6 Cu    0.00535   -0.00076    0.00369
  7 Cu   -0.02456   -0.00166    0.01168
  8 Cu    0.05904   -0.09045    0.00334
  9 Cu   -0.12887    0.09241   -0.07929
 10 Cu    0.00050    0.00271   -0.00734
 11 Cu    0.01326   -0.01971   -0.00072
 12 Cu    0.07890   -0.00419    0.02232
 13 Cu   -0.00083    0.11466    0.02490
 14 Cu   -0.00604    0.00123    0.01060
 15 Cu    0.02498    0.00900   -0.02542
 16 Cu    0.03891    0.05351    0.04273
 17 Cu    0.03900   -0.01738    0.05749
 18 Cu   -0.00354    0.00734   -0.01248
 19 Cu   -0.00418    0.02040   -0.06376
 20 Cu    0.00739    0.01620    0.05344
 21 Cu    0.09898    0.06342   -0.09351
 22 Cu    0.00707   -0.01286    0.00707
 23 Cu   -0.03093    0.01209   -0.01390
 24 Cu   -0.08978   -0.01251    0.01059
 25 Cu    0.01985   -0.03787   -0.02993
 26 Cu    0.01380   -0.01015   -0.01713
 27 Cu   -0.02875    0.03916    0.00382
 28 Cu    0.02762   -0.00076    0.06820
 29 Cu   -0.04842   -0.00256   -0.00827
 30 Cu   -0.00488    0.00347    0.00439
 31 Cu   -0.17113    0.14900    0.08794
 32 Cu   -0.06054   -0.05840    0.05934
 33 Cu    0.00201    0.08230   -0.12523
 34 Cu   -0.00987   -0.02190    0.00739
 35 Cu   -0.05013    0.20172   -0.10163
 36 N    -0.00362    0.04487   -0.06192
 37 O     0.10450    0.16835    0.10769
 38 C     0.03197    0.10297    0.06738
 39 N    -0.00159   -0.00189    0.01975

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823650    3.162274   17.951237    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419889    2.075449   20.060449    ( 0.0000,  0.0000,  0.0000)
  38 C      2.618920    2.613162   19.027165    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118785    0.628731   17.435065    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:16:10  -5.52   +inf  -146.017557    2      1      
iter:   2  14:17:46  -6.63  -4.38  -146.017485    2      1      
iter:   3  14:19:23  -7.08  -4.59  -146.017454    2      1      
iter:   4  14:20:58  -6.06  -4.77  -146.017493    2      1      
iter:   5  14:22:33  -6.94  -5.15  -146.017494    2      1      
iter:   6  14:24:06  -7.80  -5.18  -146.017485    2      1      

Converged after 6 iterations.

Dipole moment: (-0.429170, -4.980685, -0.554579) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.905901
Potential:     +336.811674
External:        +0.000000
XC:             -31.482970
Entropy (-ST):   -0.368473
Local:           +6.743948
--------------------------
Free energy:   -146.201722
Extrapolated:  -146.017485

Fermi level: -5.23836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80635    0.22147
  0   207     -5.67826    0.21952
  0   208     -5.55937    0.21360
  0   209     -5.38227    0.17963

  1   206     -5.56070    0.42742
  1   207     -5.30737    0.29600
  1   208     -5.19892    0.17896
  1   209     -5.03942    0.05348



Forces in eV/Ang:
  0 Cu    0.01317    0.00825    0.07876
  1 Cu   -0.00999   -0.03868   -0.16671
  2 Cu   -0.00051    0.00610    0.01058
  3 Cu   -0.00540   -0.00392   -0.04203
  4 Cu   -0.06349    0.08590   -0.01286
  5 Cu    0.05062   -0.05984   -0.11396
  6 Cu    0.00579   -0.00105    0.00386
  7 Cu   -0.02402   -0.00120    0.01252
  8 Cu    0.05901   -0.09054    0.00359
  9 Cu   -0.12881    0.09243   -0.07929
 10 Cu    0.00079    0.00303   -0.00762
 11 Cu    0.01357   -0.02019    0.00009
 12 Cu    0.07891   -0.00396    0.02270
 13 Cu   -0.00129    0.11487    0.02494
 14 Cu   -0.00644    0.00175    0.01060
 15 Cu    0.02667    0.00878   -0.02603
 16 Cu    0.03908    0.05359    0.04318
 17 Cu    0.03871   -0.01769    0.05769
 18 Cu   -0.00379    0.00642   -0.01235
 19 Cu   -0.00439    0.02269   -0.06489
 20 Cu    0.00758    0.01610    0.05378
 21 Cu    0.09878    0.06295   -0.09354
 22 Cu    0.00661   -0.01302    0.00708
 23 Cu   -0.03049    0.01090   -0.01290
 24 Cu   -0.08997   -0.01256    0.01077
 25 Cu    0.02004   -0.03763   -0.02990
 26 Cu    0.01375   -0.00968   -0.01727
 27 Cu   -0.02913    0.03951    0.00477
 28 Cu    0.02738   -0.00076    0.06853
 29 Cu   -0.04856   -0.00251   -0.00814
 30 Cu   -0.00508    0.00289    0.00438
 31 Cu   -0.17143    0.14905    0.08746
 32 Cu   -0.06071   -0.05869    0.05968
 33 Cu    0.00211    0.08209   -0.12523
 34 Cu   -0.00975   -0.02198    0.00725
 35 Cu   -0.05109    0.20159   -0.10251
 36 N    -0.00441    0.04439   -0.06303
 37 O     0.10344    0.16807    0.11010
 38 C     0.02745    0.10639    0.06476
 39 N    -0.00262   -0.00408    0.02210

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823534    3.162310   17.951157    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419777    2.075457   20.060373    ( 0.0000,  0.0000,  0.0000)
  38 C      2.618737    2.613222   19.027134    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118807    0.628728   17.435031    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:28:06  -6.44   +inf  -146.017531    2      1      
iter:   2  14:29:44  -7.39  -4.68  -146.017479    1      1      
iter:   3  14:31:21  -7.82  -5.07  -146.017459    2      1      

Converged after 3 iterations.

Dipole moment: (-0.429141, -4.980733, -0.554267) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.989620
Potential:     +336.886500
External:        +0.000000
XC:             -31.473454
Entropy (-ST):   -0.368490
Local:           +6.743361
--------------------------
Free energy:   -146.201704
Extrapolated:  -146.017459

Fermi level: -5.23833

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80633    0.22147
  0   207     -5.67834    0.21953
  0   208     -5.55929    0.21360
  0   209     -5.38221    0.17961

  1   206     -5.56069    0.42743
  1   207     -5.30732    0.29597
  1   208     -5.19891    0.17898
  1   209     -5.03944    0.05350



Forces in eV/Ang:
  0 Cu    0.01362    0.00848    0.07762
  1 Cu   -0.00966   -0.03802   -0.16752
  2 Cu   -0.00176    0.00720    0.01112
  3 Cu   -0.00751   -0.00464   -0.04080
  4 Cu   -0.06322    0.08627   -0.01359
  5 Cu    0.05084   -0.05959   -0.11443
  6 Cu    0.00555   -0.00148    0.00475
  7 Cu   -0.02549   -0.00064    0.01359
  8 Cu    0.05918   -0.09069    0.00275
  9 Cu   -0.12854    0.09194   -0.07963
 10 Cu    0.00106    0.00177   -0.00722
 11 Cu    0.01430   -0.02160    0.00130
 12 Cu    0.07883   -0.00362    0.02166
 13 Cu   -0.00176    0.11530    0.02424
 14 Cu   -0.00586    0.00216    0.01001
 15 Cu    0.02889    0.00630   -0.02594
 16 Cu    0.03942    0.05379    0.04231
 17 Cu    0.03845   -0.01785    0.05687
 18 Cu   -0.00473    0.00658   -0.01248
 19 Cu   -0.00683    0.02312   -0.06571
 20 Cu    0.00766    0.01572    0.05294
 21 Cu    0.09831    0.06211   -0.09394
 22 Cu    0.00663   -0.01370    0.00777
 23 Cu   -0.03261    0.01117   -0.01281
 24 Cu   -0.09037   -0.01254    0.00974
 25 Cu    0.02009   -0.03699   -0.03013
 26 Cu    0.01434   -0.00878   -0.01623
 27 Cu   -0.02851    0.04044    0.00590
 28 Cu    0.02673   -0.00063    0.06771
 29 Cu   -0.04852   -0.00233   -0.00827
 30 Cu   -0.00387    0.00257    0.00504
 31 Cu   -0.16803    0.14941    0.08896
 32 Cu   -0.06092   -0.05950    0.05884
 33 Cu    0.00236    0.08144   -0.12566
 34 Cu   -0.00997   -0.02191    0.00826
 35 Cu   -0.04957    0.20433   -0.10283
 36 N     0.00929    0.04090   -0.05042
 37 O     0.11085    0.16860    0.11370
 38 C     0.03753    0.11047    0.06115
 39 N    -0.00754   -0.00661    0.03093

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823465    3.162577   17.951119    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419592    2.075348   20.060297    ( 0.0000,  0.0000,  0.0000)
  38 C      2.618126    2.613544   19.027305    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118677    0.628416   17.435387    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:42:53  -5.31   +inf  -146.017535    2      1      
iter:   2  14:44:30  -6.30  -4.23  -146.017549    2      1      
iter:   3  14:46:07  -6.65  -4.40  -146.017543    2      1      
iter:   4  14:47:44  -6.14  -4.55  -146.017455    2      1      
iter:   5  14:49:20  -6.58  -4.90  -146.017449    2      1      
iter:   6  14:50:57  -7.00  -4.92  -146.017446    2      1      
iter:   7  14:52:32  -7.45  -5.11  -146.017449    2      1      

Converged after 7 iterations.

Dipole moment: (-0.427378, -4.983334, -0.553962) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.980239
Potential:     +336.876074
External:        +0.000000
XC:             -31.470948
Entropy (-ST):   -0.368490
Local:           +6.741909
--------------------------
Free energy:   -146.201694
Extrapolated:  -146.017449

Fermi level: -5.23775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80565    0.22147
  0   207     -5.67774    0.21953
  0   208     -5.55865    0.21359
  0   209     -5.38145    0.17956

  1   206     -5.56003    0.42742
  1   207     -5.30677    0.29601
  1   208     -5.19835    0.17900
  1   209     -5.03877    0.05346



Forces in eV/Ang:
  0 Cu    0.01378    0.00854    0.07824
  1 Cu   -0.00953   -0.03777   -0.16690
  2 Cu   -0.00103    0.00744    0.01152
  3 Cu   -0.00703   -0.00351   -0.04163
  4 Cu   -0.06316    0.08637   -0.01291
  5 Cu    0.05105   -0.05960   -0.11398
  6 Cu    0.00597   -0.00182    0.00467
  7 Cu   -0.02452   -0.00056    0.01361
  8 Cu    0.05919   -0.09073    0.00332
  9 Cu   -0.12850    0.09192   -0.07937
 10 Cu    0.00132    0.00267   -0.00715
 11 Cu    0.01440   -0.02174    0.00139
 12 Cu    0.07877   -0.00349    0.02226
 13 Cu   -0.00207    0.11543    0.02459
 14 Cu   -0.00653    0.00250    0.01098
 15 Cu    0.02810    0.00830   -0.02552
 16 Cu    0.03948    0.05382    0.04293
 17 Cu    0.03823   -0.01803    0.05726
 18 Cu   -0.00480    0.00552   -0.01215
 19 Cu   -0.00592    0.02148   -0.06411
 20 Cu    0.00776    0.01563    0.05352
 21 Cu    0.09817    0.06186   -0.09381
 22 Cu    0.00626   -0.01358    0.00767
 23 Cu   -0.03168    0.00966   -0.01225
 24 Cu   -0.09051   -0.01257    0.01021
 25 Cu    0.02021   -0.03684   -0.02989
 26 Cu    0.01423   -0.00854   -0.01654
 27 Cu   -0.02934    0.04105    0.00605
 28 Cu    0.02658   -0.00059    0.06828
 29 Cu   -0.04854   -0.00229   -0.00788
 30 Cu   -0.00417    0.00192    0.00497
 31 Cu   -0.16998    0.14929    0.08896
 32 Cu   -0.06099   -0.05962    0.05936
 33 Cu    0.00253    0.08133   -0.12540
 34 Cu   -0.00987   -0.02181    0.00765
 35 Cu   -0.05072    0.20321   -0.10341
 36 N    -0.00230    0.03496   -0.03874
 37 O     0.10580    0.16904    0.11764
 38 C     0.03843    0.12288    0.03912
 39 N    -0.00667   -0.00123    0.02828

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823631    3.162462   17.951190    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419698    2.075380   20.060348    ( 0.0000,  0.0000,  0.0000)
  38 C      2.618444    2.613409   19.027154    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118697    0.628555   17.435292    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:15  -5.42   +inf  -146.017670    2      1      
iter:   2  15:05:49  -6.57  -4.41  -146.017643    2      1      
iter:   3  15:07:25  -7.32  -4.52  -146.017621    2      1      
iter:   4  15:09:02  -5.98  -4.55  -146.017469    2      1      
iter:   5  15:10:40  -6.80  -5.03  -146.017473    2      1      
iter:   6  15:12:16  -6.85  -5.13  -146.017465    2      1      
iter:   7  15:13:55  -7.19  -5.26  -146.017459    2      1      
iter:   8  15:15:32  -7.77  -5.23  -146.017466    2      1      

Converged after 8 iterations.

Dipole moment: (-0.428435, -4.982334, -0.554188) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.941903
Potential:     +336.841928
External:        +0.000000
XC:             -31.476465
Entropy (-ST):   -0.368467
Local:           +6.743208
--------------------------
Free energy:   -146.201699
Extrapolated:  -146.017466

Fermi level: -5.23808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80612    0.22147
  0   207     -5.67798    0.21952
  0   208     -5.55907    0.21360
  0   209     -5.38201    0.17963

  1   206     -5.56041    0.42742
  1   207     -5.30707    0.29598
  1   208     -5.19864    0.17897
  1   209     -5.03912    0.05347



Forces in eV/Ang:
  0 Cu    0.01323    0.00825    0.07851
  1 Cu   -0.00989   -0.03857   -0.16699
  2 Cu   -0.00066    0.00608    0.01048
  3 Cu   -0.00544   -0.00390   -0.04152
  4 Cu   -0.06345    0.08586   -0.01305
  5 Cu    0.05076   -0.05983   -0.11406
  6 Cu    0.00566   -0.00102    0.00385
  7 Cu   -0.02399   -0.00109    0.01232
  8 Cu    0.05898   -0.09048    0.00346
  9 Cu   -0.12878    0.09246   -0.07932
 10 Cu    0.00085    0.00272   -0.00769
 11 Cu    0.01384   -0.02014   -0.00000
 12 Cu    0.07888   -0.00388    0.02258
 13 Cu   -0.00148    0.11496    0.02472
 14 Cu   -0.00627    0.00167    0.00999
 15 Cu    0.02574    0.00851   -0.02525
 16 Cu    0.03921    0.05357    0.04316
 17 Cu    0.03867   -0.01778    0.05746
 18 Cu   -0.00390    0.00660   -0.01257
 19 Cu   -0.00567    0.01979   -0.06380
 20 Cu    0.00758    0.01609    0.05365
 21 Cu    0.09870    0.06283   -0.09370
 22 Cu    0.00658   -0.01308    0.00705
 23 Cu   -0.03133    0.01143   -0.01337
 24 Cu   -0.09001   -0.01255    0.01055
 25 Cu    0.02014   -0.03762   -0.02993
 26 Cu    0.01378   -0.00965   -0.01735
 27 Cu   -0.02884    0.03925    0.00456
 28 Cu    0.02720   -0.00076    0.06845
 29 Cu   -0.04864   -0.00247   -0.00825
 30 Cu   -0.00487    0.00298    0.00421
 31 Cu   -0.17036    0.14893    0.08787
 32 Cu   -0.06069   -0.05877    0.05956
 33 Cu    0.00213    0.08205   -0.12536
 34 Cu   -0.00979   -0.02206    0.00750
 35 Cu   -0.05063    0.20398   -0.10336
 36 N     0.01146    0.02835   -0.04240
 37 O     0.11379    0.16821    0.11876
 38 C     0.05076    0.10613    0.05372
 39 N    -0.00359    0.00254    0.02256

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.827327    3.161409   17.952705    ( 0.0000,  0.0000,  0.0000)
  37 O      2.421262    2.075646   20.060613    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623103    2.612016   19.023263    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118650    0.630736   17.434084    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:21:03  -3.66   +inf  -146.019436    2      1      
iter:   2  15:22:40  -4.54  -3.44  -146.017576    2      1      
iter:   3  15:24:18  -5.04  -3.69  -146.016761    2      1      
iter:   4  15:25:55  -4.66  -3.81  -146.016096    2      1      
iter:   5  15:27:32  -5.58  -4.06  -146.016130    2      1      
iter:   6  15:29:08  -5.27  -4.04  -146.016113    2      1      
iter:   7  15:30:44  -5.08  -4.06  -146.015998    3      1      
iter:   8  15:32:20  -5.61  -4.03  -146.015972    2      1      
iter:   9  15:33:57  -5.87  -4.19  -146.015861    2      1      
iter:  10  15:35:34  -6.24  -4.45  -146.015862    2      1      
iter:  11  15:37:10  -7.00  -4.48  -146.015859    2      1      
iter:  12  15:38:46  -6.00  -4.50  -146.015872    2      1      
iter:  13  15:40:23  -6.68  -4.61  -146.015874    2      1      
iter:  14  15:41:59  -7.26  -4.60  -146.015860    2      1      
iter:  15  15:43:32  -7.68  -4.67  -146.015856    2      1      

Converged after 15 iterations.

Dipole moment: (-0.439882, -4.960739, -0.566653) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.695638
Potential:     +336.643221
External:        +0.000000
XC:             -31.520769
Entropy (-ST):   -0.368411
Local:           +6.741535
--------------------------
Free energy:   -146.200062
Extrapolated:  -146.015856

Fermi level: -5.25179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82188    0.22148
  0   207     -5.69186    0.21953
  0   208     -5.57274    0.21360
  0   209     -5.39698    0.18006

  1   206     -5.57458    0.42750
  1   207     -5.32042    0.29561
  1   208     -5.21262    0.17925
  1   209     -5.05330    0.05368



Forces in eV/Ang:
  0 Cu    0.01310    0.00815    0.07936
  1 Cu   -0.00990   -0.03887   -0.16725
  2 Cu   -0.00148    0.00601    0.00787
  3 Cu   -0.00371   -0.00861   -0.03965
  4 Cu   -0.06351    0.08576   -0.01238
  5 Cu    0.05071   -0.05975   -0.11434
  6 Cu    0.00509   -0.00061    0.00340
  7 Cu   -0.02372   -0.00035    0.01101
  8 Cu    0.05900   -0.09051    0.00426
  9 Cu   -0.12877    0.09260   -0.07980
 10 Cu    0.00078    0.00192   -0.00774
 11 Cu    0.01513   -0.01723   -0.00446
 12 Cu    0.07902   -0.00407    0.02339
 13 Cu   -0.00145    0.11479    0.02469
 14 Cu   -0.00575    0.00214    0.01035
 15 Cu    0.02203    0.00320   -0.02677
 16 Cu    0.03908    0.05373    0.04400
 17 Cu    0.03853   -0.01779    0.05745
 18 Cu   -0.00311    0.00676   -0.01048
 19 Cu   -0.00694    0.04230   -0.07971
 20 Cu    0.00782    0.01625    0.05420
 21 Cu    0.09869    0.06296   -0.09428
 22 Cu    0.00603   -0.01292    0.00682
 23 Cu   -0.02773    0.01044   -0.01164
 24 Cu   -0.08997   -0.01275    0.01114
 25 Cu    0.02007   -0.03764   -0.03067
 26 Cu    0.01336   -0.00920   -0.01623
 27 Cu   -0.02828    0.03681    0.00295
 28 Cu    0.02734   -0.00074    0.06909
 29 Cu   -0.04834   -0.00255   -0.00873
 30 Cu   -0.00486    0.00286    0.00510
 31 Cu   -0.16895    0.15133    0.07033
 32 Cu   -0.06085   -0.05865    0.06022
 33 Cu    0.00232    0.08229   -0.12562
 34 Cu   -0.00922   -0.02194    0.00775
 35 Cu   -0.05110    0.19011   -0.09737
 36 N    -0.00576    0.22585   -0.40372
 37 O     0.14656    0.27938   -0.12568
 38 C    -0.07434   -0.13417    0.61132
 39 N    -0.00001   -0.05754    0.05579

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824148    3.162218   17.951268    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420163    2.075347   20.060299    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619111    2.612950   19.027288    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118745    0.628733   17.435189    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:55:01  -3.73   +inf  -146.019381    2      1      
iter:   2  15:56:37  -4.63  -3.50  -146.018859    2      1      
iter:   3  15:58:14  -5.04  -3.72  -146.018609    2      1      
iter:   4  15:59:51  -4.71  -3.81  -146.017669    3      1      
iter:   5  16:01:27  -5.58  -3.98  -146.017680    2      1      
iter:   6  16:03:03  -5.44  -3.98  -146.017712    2      1      
iter:   7  16:04:39  -5.35  -3.94  -146.017793    2      1      
iter:   8  16:06:16  -5.80  -4.01  -146.017801    2      1      
iter:   9  16:07:52  -6.11  -3.96  -146.017667    2      1      
iter:  10  16:09:29  -5.05  -4.05  -146.017614    2      1      
iter:  11  16:11:05  -5.75  -4.23  -146.017602    2      1      
iter:  12  16:12:42  -5.62  -4.23  -146.017466    2      1      
iter:  13  16:14:15  -6.01  -4.36  -146.017466    2      1      
iter:  14  16:15:50  -6.32  -4.42  -146.017485    2      1      
iter:  15  16:17:27  -6.99  -4.47  -146.017492    2      1      
iter:  16  16:19:02  -6.70  -4.51  -146.017479    2      1      
iter:  17  16:20:38  -6.64  -4.70  -146.017475    2      1      
iter:  18  16:22:13  -6.65  -4.76  -146.017477    2      1      
iter:  19  16:23:49  -7.35  -4.84  -146.017476    2      1      
iter:  20  16:25:24  -6.88  -4.89  -146.017462    2      1      
iter:  21  16:27:00  -7.89  -5.14  -146.017460    2      1      

Converged after 21 iterations.

Dipole moment: (-0.429379, -4.980987, -0.553679) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.956507
Potential:     +336.857077
External:        +0.000000
XC:             -31.477821
Entropy (-ST):   -0.368491
Local:           +6.744037
--------------------------
Free energy:   -146.201706
Extrapolated:  -146.017460

Fermi level: -5.23727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80527    0.22147
  0   207     -5.67722    0.21953
  0   208     -5.55823    0.21360
  0   209     -5.38100    0.17957

  1   206     -5.55957    0.42742
  1   207     -5.30631    0.29602
  1   208     -5.19785    0.17898
  1   209     -5.03835    0.05348



Forces in eV/Ang:
  0 Cu    0.01325    0.00828    0.07880
  1 Cu   -0.00990   -0.03845   -0.16617
  2 Cu   -0.00102    0.00663    0.01026
  3 Cu   -0.00634   -0.00388   -0.04115
  4 Cu   -0.06349    0.08590   -0.01268
  5 Cu    0.05072   -0.05984   -0.11339
  6 Cu    0.00570   -0.00108    0.00377
  7 Cu   -0.02405   -0.00089    0.01380
  8 Cu    0.05897   -0.09058    0.00375
  9 Cu   -0.12872    0.09233   -0.07874
 10 Cu    0.00098    0.00232   -0.00783
 11 Cu    0.01407   -0.02071    0.00127
 12 Cu    0.07889   -0.00381    0.02280
 13 Cu   -0.00142    0.11507    0.02548
 14 Cu   -0.00604    0.00217    0.01011
 15 Cu    0.02711    0.00827   -0.02520
 16 Cu    0.03919    0.05362    0.04335
 17 Cu    0.03870   -0.01772    0.05823
 18 Cu   -0.00400    0.00647   -0.01237
 19 Cu   -0.00559    0.02242   -0.06276
 20 Cu    0.00768    0.01601    0.05393
 21 Cu    0.09874    0.06276   -0.09295
 22 Cu    0.00676   -0.01331    0.00712
 23 Cu   -0.03077    0.01076   -0.01234
 24 Cu   -0.09006   -0.01252    0.01088
 25 Cu    0.01999   -0.03749   -0.02923
 26 Cu    0.01373   -0.00937   -0.01719
 27 Cu   -0.02917    0.03933    0.00531
 28 Cu    0.02725   -0.00074    0.06867
 29 Cu   -0.04864   -0.00256   -0.00741
 30 Cu   -0.00470    0.00270    0.00426
 31 Cu   -0.17010    0.14851    0.09142
 32 Cu   -0.06074   -0.05884    0.05987
 33 Cu    0.00213    0.08189   -0.12468
 34 Cu   -0.01006   -0.02215    0.00735
 35 Cu   -0.05138    0.20346   -0.10097
 36 N    -0.00026    0.03408   -0.03403
 37 O     0.10473    0.15474    0.14289
 38 C     0.05370    0.12451    0.02520
 39 N    -0.00618   -0.00182    0.02791

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824299    3.162207   17.951341    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420260    2.075353   20.060636    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619406    2.612931   19.027151    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118666    0.628811   17.435334    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:40:18  -5.81   +inf  -146.017491    2      1      
iter:   2  16:41:55  -6.75  -4.23  -146.017540    2      1      
iter:   3  16:43:28  -7.12  -4.53  -146.017568    2      1      
iter:   4  16:45:03  -6.35  -4.77  -146.017503    2      1      
iter:   5  16:46:37  -7.17  -4.94  -146.017507    2      1      
iter:   6  16:48:12  -7.48  -4.95  -146.017518    2      1      

Converged after 6 iterations.

Dipole moment: (-0.429651, -4.980265, -0.554243) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.958113
Potential:     +336.859635
External:        +0.000000
XC:             -31.472220
Entropy (-ST):   -0.368486
Local:           +6.737424
--------------------------
Free energy:   -146.201761
Extrapolated:  -146.017518

Fermi level: -5.23822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80643    0.22147
  0   207     -5.67820    0.21953
  0   208     -5.55913    0.21359
  0   209     -5.38212    0.17962

  1   206     -5.56057    0.42743
  1   207     -5.30721    0.29598
  1   208     -5.19882    0.17900
  1   209     -5.03933    0.05350



Forces in eV/Ang:
  0 Cu    0.01328    0.00827    0.07825
  1 Cu   -0.00990   -0.03850   -0.16693
  2 Cu   -0.00077    0.00630    0.01086
  3 Cu   -0.00625   -0.00396   -0.04043
  4 Cu   -0.06343    0.08592   -0.01328
  5 Cu    0.05076   -0.05984   -0.11409
  6 Cu    0.00565   -0.00125    0.00429
  7 Cu   -0.02399   -0.00101    0.01401
  8 Cu    0.05904   -0.09051    0.00314
  9 Cu   -0.12874    0.09238   -0.07947
 10 Cu    0.00086    0.00288   -0.00735
 11 Cu    0.01411   -0.02087    0.00115
 12 Cu    0.07886   -0.00388    0.02216
 13 Cu   -0.00142    0.11506    0.02468
 14 Cu   -0.00641    0.00187    0.01064
 15 Cu    0.02688    0.00813   -0.02423
 16 Cu    0.03919    0.05360    0.04273
 17 Cu    0.03867   -0.01772    0.05752
 18 Cu   -0.00378    0.00638   -0.01200
 19 Cu   -0.00623    0.02220   -0.06471
 20 Cu    0.00759    0.01603    0.05323
 21 Cu    0.09876    0.06277   -0.09370
 22 Cu    0.00659   -0.01297    0.00756
 23 Cu   -0.03143    0.01121   -0.01160
 24 Cu   -0.09004   -0.01253    0.01026
 25 Cu    0.02004   -0.03755   -0.03010
 26 Cu    0.01388   -0.00955   -0.01694
 27 Cu   -0.02904    0.03947    0.00642
 28 Cu    0.02717   -0.00074    0.06813
 29 Cu   -0.04865   -0.00253   -0.00826
 30 Cu   -0.00495    0.00275    0.00477
 31 Cu   -0.16928    0.14841    0.08773
 32 Cu   -0.06072   -0.05886    0.05919
 33 Cu    0.00211    0.08193   -0.12538
 34 Cu   -0.00979   -0.02197    0.00769
 35 Cu   -0.05035    0.20288   -0.10226
 36 N    -0.00131    0.03598   -0.04458
 37 O     0.11131    0.16458    0.12771
 38 C     0.04822    0.11094    0.05714
 39 N    -0.00607   -0.00382    0.03197

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824424    3.162211   17.951538    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420428    2.075233   20.061237    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619781    2.612860   19.027251    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118505    0.628726   17.435544    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:56:44  -5.58   +inf  -146.017560    2      1      
iter:   2  16:58:21  -6.54  -4.26  -146.017603    2      1      
iter:   3  16:59:54  -6.91  -4.48  -146.017633    2      1      
iter:   4  17:01:29  -6.47  -4.67  -146.017572    2      1      
iter:   5  17:03:05  -6.86  -4.82  -146.017572    2      1      
iter:   6  17:04:41  -7.44  -4.84  -146.017574    2      1      

Converged after 6 iterations.

Dipole moment: (-0.429267, -4.980777, -0.555628) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.030323
Potential:     +336.920474
External:        +0.000000
XC:             -31.458504
Entropy (-ST):   -0.368486
Local:           +6.735023
--------------------------
Free energy:   -146.201817
Extrapolated:  -146.017574

Fermi level: -5.23954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80786    0.22147
  0   207     -5.67954    0.21953
  0   208     -5.56035    0.21359
  0   209     -5.38342    0.17961

  1   206     -5.56187    0.42742
  1   207     -5.30855    0.29599
  1   208     -5.20018    0.17904
  1   209     -5.04065    0.05350



Forces in eV/Ang:
  0 Cu    0.01328    0.00826    0.07895
  1 Cu   -0.00991   -0.03851   -0.16638
  2 Cu   -0.00094    0.00638    0.01059
  3 Cu   -0.00636   -0.00451   -0.04058
  4 Cu   -0.06348    0.08591   -0.01259
  5 Cu    0.05077   -0.05981   -0.11358
  6 Cu    0.00565   -0.00117    0.00393
  7 Cu   -0.02423   -0.00091    0.01451
  8 Cu    0.05899   -0.09054    0.00383
  9 Cu   -0.12872    0.09236   -0.07894
 10 Cu    0.00095    0.00268   -0.00746
 11 Cu    0.01383   -0.02074    0.00163
 12 Cu    0.07886   -0.00386    0.02287
 13 Cu   -0.00141    0.11502    0.02525
 14 Cu   -0.00619    0.00211    0.01074
 15 Cu    0.02544    0.00917   -0.02322
 16 Cu    0.03916    0.05359    0.04339
 17 Cu    0.03865   -0.01768    0.05800
 18 Cu   -0.00383    0.00643   -0.01191
 19 Cu   -0.00638    0.02156   -0.06427
 20 Cu    0.00767    0.01605    0.05395
 21 Cu    0.09875    0.06276   -0.09314
 22 Cu    0.00674   -0.01310    0.00733
 23 Cu   -0.03068    0.01061   -0.01143
 24 Cu   -0.09004   -0.01256    0.01092
 25 Cu    0.02000   -0.03756   -0.02956
 26 Cu    0.01380   -0.00951   -0.01716
 27 Cu   -0.02925    0.03964    0.00648
 28 Cu    0.02724   -0.00074    0.06870
 29 Cu   -0.04865   -0.00254   -0.00764
 30 Cu   -0.00487    0.00266    0.00455
 31 Cu   -0.16904    0.14811    0.08782
 32 Cu   -0.06076   -0.05880    0.05985
 33 Cu    0.00210    0.08193   -0.12481
 34 Cu   -0.01003   -0.02208    0.00725
 35 Cu   -0.05060    0.20190   -0.10146
 36 N    -0.00045    0.04084   -0.05405
 37 O     0.12127    0.18491    0.08691
 38 C     0.04068    0.09180    0.10013
 39 N    -0.00354   -0.00507    0.02656

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824396    3.162230   17.951600    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420388    2.075192   20.061024    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619678    2.612846   19.027378    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118529    0.628638   17.435524    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:10:22  -5.92   +inf  -146.017743    2      1      
iter:   2  17:11:58  -6.97  -4.33  -146.017639    2      1      
iter:   3  17:13:34  -6.98  -4.46  -146.017561    2      1      
iter:   4  17:15:11  -6.68  -4.68  -146.017559    2      1      
iter:   5  17:16:47  -7.08  -4.83  -146.017552    2      1      
iter:   6  17:18:24  -7.51  -4.91  -146.017556    2      1      

Converged after 6 iterations.

Dipole moment: (-0.428918, -4.981040, -0.556194) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.960896
Potential:     +336.851438
External:        +0.000000
XC:             -31.470969
Entropy (-ST):   -0.368475
Local:           +6.747110
--------------------------
Free energy:   -146.201793
Extrapolated:  -146.017556

Fermi level: -5.24021

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80829    0.22147
  0   207     -5.68013    0.21952
  0   208     -5.56120    0.21360
  0   209     -5.38406    0.17960

  1   206     -5.56256    0.42743
  1   207     -5.30921    0.29598
  1   208     -5.20080    0.17900
  1   209     -5.04132    0.05350



Forces in eV/Ang:
  0 Cu    0.01329    0.00832    0.07848
  1 Cu   -0.00990   -0.03848   -0.16711
  2 Cu   -0.00084    0.00630    0.01095
  3 Cu   -0.00416   -0.00326   -0.04178
  4 Cu   -0.06340    0.08589   -0.01300
  5 Cu    0.05070   -0.05985   -0.11420
  6 Cu    0.00567   -0.00129    0.00419
  7 Cu   -0.02399   -0.00118    0.01126
  8 Cu    0.05905   -0.09051    0.00341
  9 Cu   -0.12874    0.09232   -0.07955
 10 Cu    0.00089    0.00291   -0.00709
 11 Cu    0.01342   -0.02039   -0.00032
 12 Cu    0.07885   -0.00385    0.02244
 13 Cu   -0.00140    0.11509    0.02457
 14 Cu   -0.00643    0.00195    0.01082
 15 Cu    0.02265    0.01048   -0.02432
 16 Cu    0.03919    0.05356    0.04296
 17 Cu    0.03869   -0.01775    0.05727
 18 Cu   -0.00387    0.00632   -0.01205
 19 Cu   -0.00409    0.01926   -0.06291
 20 Cu    0.00758    0.01602    0.05354
 21 Cu    0.09874    0.06279   -0.09377
 22 Cu    0.00667   -0.01307    0.00735
 23 Cu   -0.03073    0.01073   -0.01408
 24 Cu   -0.09005   -0.01251    0.01054
 25 Cu    0.01998   -0.03747   -0.03019
 26 Cu    0.01389   -0.00943   -0.01698
 27 Cu   -0.02891    0.03948    0.00353
 28 Cu    0.02716   -0.00076    0.06838
 29 Cu   -0.04861   -0.00255   -0.00835
 30 Cu   -0.00483    0.00267    0.00460
 31 Cu   -0.17158    0.14988    0.08781
 32 Cu   -0.06072   -0.05887    0.05950
 33 Cu    0.00214    0.08192   -0.12557
 34 Cu   -0.00987   -0.02193    0.00753
 35 Cu   -0.05004    0.19957   -0.10076
 36 N    -0.00990    0.04871   -0.06950
 37 O     0.11287    0.18816    0.06519
 38 C     0.02520    0.08942    0.10108
 39 N     0.00153   -0.00291    0.01733

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823254    3.162739   17.951672    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419021    2.075079   20.054562    ( 0.0000,  0.0000,  0.0000)
  38 C      2.616089    2.612987   19.029515    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119660    0.627167   17.434096    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:24:01  -3.47   +inf  -146.031680    3      1      
iter:   2  17:25:37  -4.43  -3.07  -146.021856    2      1      
iter:   3  17:27:14  -4.80  -3.34  -146.018454    3      1      
iter:   4  17:28:51  -4.23  -3.52  -146.015246    3      1      
iter:   5  17:30:28  -4.67  -3.60  -146.014582    3      1      
iter:   6  17:32:05  -5.24  -3.68  -146.014266    3      1      
iter:   7  17:33:42  -5.17  -3.96  -146.013916    3      1      
iter:   8  17:35:19  -5.42  -4.21  -146.013870    2      1      
iter:   9  17:36:56  -6.18  -4.19  -146.013848    2      1      
iter:  10  17:38:33  -5.20  -4.22  -146.014120    2      1      
iter:  11  17:40:07  -6.11  -4.33  -146.014075    2      1      
iter:  12  17:41:43  -6.03  -4.43  -146.013894    2      1      
iter:  13  17:43:20  -6.72  -4.68  -146.013890    2      1      
iter:  14  17:44:54  -6.49  -4.68  -146.013832    2      1      
iter:  15  17:46:28  -6.82  -4.75  -146.013820    2      1      
iter:  16  17:48:01  -7.23  -4.81  -146.013837    2      1      
iter:  17  17:49:35  -7.19  -4.97  -146.013851    2      1      
iter:  18  17:51:09  -7.78  -4.97  -146.013856    2      1      

Converged after 18 iterations.

Dipole moment: (-0.420620, -4.998618, -0.537032) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.354299
Potential:     +336.374173
External:        +0.000000
XC:             -31.602034
Entropy (-ST):   -0.368549
Local:           +6.752577
--------------------------
Free energy:   -146.198130
Extrapolated:  -146.013856

Fermi level: -5.21924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78612    0.22146
  0   207     -5.65906    0.21952
  0   208     -5.54055    0.21363
  0   209     -5.36197    0.17922

  1   206     -5.54128    0.42738
  1   207     -5.28850    0.29625
  1   208     -5.17947    0.17860
  1   209     -5.02017    0.05342



Forces in eV/Ang:
  0 Cu    0.01329    0.00834    0.07852
  1 Cu   -0.01006   -0.03844   -0.16677
  2 Cu   -0.00071    0.00631    0.01007
  3 Cu   -0.01238   -0.00607   -0.04701
  4 Cu   -0.06335    0.08596   -0.01301
  5 Cu    0.05073   -0.05992   -0.11393
  6 Cu    0.00598   -0.00141    0.00305
  7 Cu   -0.02381   -0.00113    0.01131
  8 Cu    0.05902   -0.09057    0.00331
  9 Cu   -0.12877    0.09231   -0.07923
 10 Cu    0.00056    0.00291   -0.00866
 11 Cu    0.01286   -0.02017    0.00027
 12 Cu    0.07878   -0.00379    0.02246
 13 Cu   -0.00144    0.11494    0.02481
 14 Cu   -0.00658    0.00213    0.00966
 15 Cu    0.04039    0.00292   -0.03428
 16 Cu    0.03914    0.05359    0.04288
 17 Cu    0.03857   -0.01766    0.05746
 18 Cu   -0.00379    0.00628   -0.01311
 19 Cu   -0.00155    0.02057   -0.05832
 20 Cu    0.00754    0.01586    0.05364
 21 Cu    0.09878    0.06277   -0.09344
 22 Cu    0.00694   -0.01325    0.00602
 23 Cu   -0.03064    0.01031   -0.01361
 24 Cu   -0.08999   -0.01246    0.01068
 25 Cu    0.02017   -0.03755   -0.02971
 26 Cu    0.01406   -0.00949   -0.01809
 27 Cu   -0.02865    0.03970    0.00372
 28 Cu    0.02718   -0.00068    0.06832
 29 Cu   -0.04856   -0.00242   -0.00810
 30 Cu   -0.00515    0.00282    0.00448
 31 Cu   -0.17450    0.15087    0.09480
 32 Cu   -0.06067   -0.05889    0.05954
 33 Cu    0.00208    0.08202   -0.12520
 34 Cu   -0.00982   -0.02195    0.00672
 35 Cu   -0.05175    0.20235   -0.09832
 36 N    -0.01369   -0.02351    0.06242
 37 O     0.00788   -0.10637    0.70918
 38 C     0.18608    0.44869   -0.64961
 39 N    -0.01678    0.03178    0.05289

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824148    3.162454   17.951493    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420148    2.075249   20.060453    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619136    2.613124   19.027310    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118595    0.628492   17.435408    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:56:43  -3.52   +inf  -146.029370    3      1      
iter:   2  17:58:21  -4.49  -3.13  -146.024271    3      1      
iter:   3  17:59:57  -4.84  -3.37  -146.022401    3      1      
iter:   4  18:01:33  -4.34  -3.55  -146.018581    3      1      
iter:   5  18:03:10  -4.75  -3.64  -146.018077    3      1      
iter:   6  18:04:46  -5.23  -3.70  -146.017854    3      1      
iter:   7  18:06:22  -5.25  -3.95  -146.017589    3      1      
iter:   8  18:07:57  -5.37  -4.18  -146.017673    2      1      
iter:   9  18:09:31  -6.09  -4.20  -146.017622    2      1      
iter:  10  18:11:08  -5.31  -4.24  -146.017513    2      1      
iter:  11  18:12:44  -6.37  -4.40  -146.017497    2      1      
iter:  12  18:14:19  -6.69  -4.55  -146.017499    2      1      
iter:  13  18:15:56  -6.39  -4.62  -146.017528    2      1      
iter:  14  18:17:33  -6.97  -4.65  -146.017531    2      1      
iter:  15  18:19:09  -7.02  -4.77  -146.017532    2      1      
iter:  16  18:20:46  -8.03  -4.80  -146.017523    2      1      

Converged after 16 iterations.

Dipole moment: (-0.427878, -4.983398, -0.553049) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.921880
Potential:     +336.841883
External:        +0.000000
XC:             -31.473654
Entropy (-ST):   -0.368430
Local:           +6.720342
--------------------------
Free energy:   -146.201738
Extrapolated:  -146.017523

Fermi level: -5.23722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80534    0.22147
  0   207     -5.67712    0.21952
  0   208     -5.55835    0.21361
  0   209     -5.38133    0.17969

  1   206     -5.55965    0.42744
  1   207     -5.30624    0.29600
  1   208     -5.19774    0.17892
  1   209     -5.03828    0.05347



Forces in eV/Ang:
  0 Cu    0.01342    0.00830    0.07830
  1 Cu   -0.00978   -0.03863   -0.16675
  2 Cu   -0.00046    0.00565    0.01196
  3 Cu   -0.00409   -0.00335   -0.04262
  4 Cu   -0.06343    0.08605   -0.01343
  5 Cu    0.05079   -0.05989   -0.11400
  6 Cu    0.00571   -0.00116    0.00475
  7 Cu   -0.02381   -0.00225    0.01085
  8 Cu    0.05926   -0.09046    0.00311
  9 Cu   -0.12889    0.09256   -0.07932
 10 Cu    0.00034    0.00350   -0.00636
 11 Cu    0.01230   -0.02017   -0.00103
 12 Cu    0.07884   -0.00395    0.02218
 13 Cu   -0.00174    0.11501    0.02479
 14 Cu   -0.00693    0.00176    0.01143
 15 Cu    0.02335    0.01006   -0.02510
 16 Cu    0.03916    0.05348    0.04274
 17 Cu    0.03869   -0.01790    0.05753
 18 Cu   -0.00352    0.00620   -0.01135
 19 Cu   -0.00429    0.01864   -0.06373
 20 Cu    0.00732    0.01606    0.05308
 21 Cu    0.09869    0.06279   -0.09358
 22 Cu    0.00668   -0.01280    0.00822
 23 Cu   -0.03005    0.01075   -0.01484
 24 Cu   -0.09018   -0.01248    0.01012
 25 Cu    0.02023   -0.03759   -0.03001
 26 Cu    0.01400   -0.00990   -0.01622
 27 Cu   -0.02761    0.03934    0.00321
 28 Cu    0.02719   -0.00082    0.06805
 29 Cu   -0.04862   -0.00237   -0.00819
 30 Cu   -0.00526    0.00306    0.00537
 31 Cu   -0.17133    0.15004    0.08601
 32 Cu   -0.06066   -0.05887    0.05920
 33 Cu    0.00237    0.08204   -0.12525
 34 Cu   -0.00925   -0.02176    0.00855
 35 Cu   -0.04935    0.20092   -0.10266
 36 N     0.00005    0.03767   -0.06825
 37 O     0.10850    0.16037    0.14802
 38 C     0.05043    0.12372    0.03067
 39 N    -0.00499    0.00355    0.01762

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824156    3.162446   17.951222    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420144    2.075122   20.060517    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619195    2.613228   19.027076    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118538    0.628571   17.435278    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:44  -5.37   +inf  -146.017485    2      1      
iter:   2  18:29:20  -6.61  -4.29  -146.017481    2      1      
iter:   3  18:30:57  -6.61  -4.41  -146.017479    2      1      
iter:   4  18:32:31  -6.39  -4.63  -146.017471    2      1      
iter:   5  18:34:04  -6.59  -4.95  -146.017485    2      1      
iter:   6  18:35:37  -6.66  -5.11  -146.017508    2      1      
iter:   7  18:37:10  -7.39  -5.30  -146.017506    2      1      
iter:   8  18:38:40  -7.77  -5.37  -146.017493    2      1      

Converged after 8 iterations.

Dipole moment: (-0.428486, -4.982002, -0.554945) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.978301
Potential:     +336.875374
External:        +0.000000
XC:             -31.469357
Entropy (-ST):   -0.368465
Local:           +6.739024
--------------------------
Free energy:   -146.201726
Extrapolated:  -146.017493

Fermi level: -5.23896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80714    0.22147
  0   207     -5.67891    0.21953
  0   208     -5.55994    0.21360
  0   209     -5.38287    0.17963

  1   206     -5.56134    0.42743
  1   207     -5.30793    0.29595
  1   208     -5.19956    0.17901
  1   209     -5.04003    0.05348



Forces in eV/Ang:
  0 Cu    0.01328    0.00827    0.07798
  1 Cu   -0.00987   -0.03861   -0.16706
  2 Cu   -0.00091    0.00620    0.01075
  3 Cu   -0.00690   -0.00465   -0.04187
  4 Cu   -0.06346    0.08597   -0.01353
  5 Cu    0.05062   -0.05973   -0.11427
  6 Cu    0.00566   -0.00101    0.00414
  7 Cu   -0.02436   -0.00095    0.01407
  8 Cu    0.05906   -0.09056    0.00291
  9 Cu   -0.12867    0.09233   -0.07952
 10 Cu    0.00103    0.00269   -0.00721
 11 Cu    0.01393   -0.02058    0.00140
 12 Cu    0.07890   -0.00392    0.02200
 13 Cu   -0.00141    0.11492    0.02458
 14 Cu   -0.00620    0.00166    0.01077
 15 Cu    0.02565    0.00908   -0.02401
 16 Cu    0.03915    0.05363    0.04248
 17 Cu    0.03868   -0.01773    0.05728
 18 Cu   -0.00408    0.00660   -0.01221
 19 Cu   -0.00547    0.02048   -0.06376
 20 Cu    0.00760    0.01604    0.05305
 21 Cu    0.09859    0.06284   -0.09383
 22 Cu    0.00650   -0.01306    0.00745
 23 Cu   -0.03118    0.01115   -0.01169
 24 Cu   -0.09009   -0.01256    0.01000
 25 Cu    0.01999   -0.03751   -0.03021
 26 Cu    0.01384   -0.00962   -0.01712
 27 Cu   -0.02941    0.03968    0.00619
 28 Cu    0.02725   -0.00072    0.06785
 29 Cu   -0.04852   -0.00247   -0.00834
 30 Cu   -0.00465    0.00285    0.00462
 31 Cu   -0.16984    0.14847    0.08831
 32 Cu   -0.06075   -0.05884    0.05895
 33 Cu    0.00223    0.08197   -0.12554
 34 Cu   -0.00989   -0.02192    0.00747
 35 Cu   -0.05069    0.20306   -0.10297
 36 N    -0.00381    0.03635   -0.05328
 37 O     0.11343    0.17979    0.09461
 38 C     0.03618    0.09589    0.08179
 39 N     0.00039    0.00117    0.02249

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824118    3.162435   17.951121    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420139    2.075140   20.060428    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619102    2.613270   19.027016    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118587    0.628617   17.435174    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:42:27  -6.40   +inf  -146.017512    2      1      
iter:   2  18:43:53  -7.49  -4.73  -146.017504    2      1      
iter:   3  18:45:19  -7.70  -4.83  -146.017498    2      1      

Converged after 3 iterations.

Dipole moment: (-0.428894, -4.981183, -0.555209) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.928964
Potential:     +336.828396
External:        +0.000000
XC:             -31.476743
Entropy (-ST):   -0.368445
Local:           +6.744035
--------------------------
Free energy:   -146.201721
Extrapolated:  -146.017498

Fermi level: -5.23847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80667    0.22147
  0   207     -5.67840    0.21953
  0   208     -5.55938    0.21359
  0   209     -5.38229    0.17959

  1   206     -5.56075    0.42741
  1   207     -5.30753    0.29604
  1   208     -5.19908    0.17901
  1   209     -5.03951    0.05346



Forces in eV/Ang:
  0 Cu    0.01329    0.00831    0.08079
  1 Cu   -0.01016   -0.03838   -0.16614
  2 Cu   -0.00078    0.00618    0.01027
  3 Cu   -0.00679   -0.00437   -0.04413
  4 Cu   -0.06338    0.08589   -0.01092
  5 Cu    0.05095   -0.06005   -0.11315
  6 Cu    0.00568   -0.00152    0.00343
  7 Cu   -0.02339   -0.00150    0.01057
  8 Cu    0.05895   -0.09054    0.00552
  9 Cu   -0.12885    0.09239   -0.07862
 10 Cu    0.00016    0.00294   -0.00816
 11 Cu    0.01319   -0.02028   -0.00138
 12 Cu    0.07877   -0.00375    0.02448
 13 Cu   -0.00141    0.11511    0.02557
 14 Cu   -0.00679    0.00231    0.00978
 15 Cu    0.02487    0.00959   -0.02651
 16 Cu    0.03918    0.05357    0.04511
 17 Cu    0.03855   -0.01759    0.05837
 18 Cu   -0.00365    0.00642   -0.01299
 19 Cu   -0.00495    0.02086   -0.06543
 20 Cu    0.00770    0.01594    0.05571
 21 Cu    0.09907    0.06270   -0.09269
 22 Cu    0.00721   -0.01330    0.00646
 23 Cu   -0.03042    0.01027   -0.01515
 24 Cu   -0.08995   -0.01253    0.01276
 25 Cu    0.02024   -0.03769   -0.02916
 26 Cu    0.01413   -0.00937   -0.01776
 27 Cu   -0.02814    0.03944    0.00244
 28 Cu    0.02714   -0.00072    0.07044
 29 Cu   -0.04874   -0.00254   -0.00736
 30 Cu   -0.00509    0.00292    0.00366
 31 Cu   -0.17102    0.14978    0.08603
 32 Cu   -0.06074   -0.05885    0.06174
 33 Cu    0.00191    0.08204   -0.12438
 34 Cu   -0.00965   -0.02204    0.00676
 35 Cu   -0.05045    0.20220   -0.10435
 36 N    -0.00740    0.03970   -0.05422
 37 O     0.11248    0.18597    0.08548
 38 C     0.03076    0.09438    0.08614
 39 N     0.00251    0.00114    0.02631

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823969    3.162377   17.950722    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420100    2.075332   20.059925    ( 0.0000,  0.0000,  0.0000)
  38 C      2.618580    2.613378   19.026794    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118851    0.628869   17.434848    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:54:27  -5.04   +inf  -146.018103    3      1      
iter:   2  18:55:53  -6.13  -3.94  -146.017728    2      1      
iter:   3  18:57:19  -6.31  -4.09  -146.017503    2      1      
iter:   4  18:58:45  -5.96  -4.28  -146.017453    2      1      
iter:   5  19:00:10  -6.20  -4.69  -146.017447    2      1      
iter:   6  19:01:36  -6.63  -4.84  -146.017449    2      1      
iter:   7  19:03:02  -7.28  -5.00  -146.017435    2      1      
iter:   8  19:04:27  -7.55  -5.25  -146.017432    2      1      

Converged after 8 iterations.

Dipole moment: (-0.429989, -4.979528, -0.553924) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.911825
Potential:     +336.814479
External:        +0.000000
XC:             -31.483320
Entropy (-ST):   -0.368483
Local:           +6.747476
--------------------------
Free energy:   -146.201673
Extrapolated:  -146.017432

Fermi level: -5.23776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80581    0.22147
  0   207     -5.67773    0.21953
  0   208     -5.55883    0.21361
  0   209     -5.38161    0.17961

  1   206     -5.56013    0.42743
  1   207     -5.30673    0.29596
  1   208     -5.19835    0.17900
  1   209     -5.03881    0.05347



Forces in eV/Ang:
  0 Cu    0.01330    0.00823    0.07786
  1 Cu   -0.00967   -0.03872   -0.16703
  2 Cu   -0.00087    0.00652    0.01088
  3 Cu   -0.00666   -0.00496   -0.04257
  4 Cu   -0.06351    0.08601   -0.01359
  5 Cu    0.05052   -0.05962   -0.11420
  6 Cu    0.00563   -0.00079    0.00462
  7 Cu   -0.02522   -0.00067    0.01233
  8 Cu    0.05915   -0.09053    0.00294
  9 Cu   -0.12865    0.09240   -0.07943
 10 Cu    0.00151    0.00237   -0.00706
 11 Cu    0.01421   -0.02077    0.00011
 12 Cu    0.07900   -0.00401    0.02201
 13 Cu   -0.00150    0.11486    0.02477
 14 Cu   -0.00571    0.00141    0.01069
 15 Cu    0.02820    0.00751   -0.02694
 16 Cu    0.03917    0.05363    0.04245
 17 Cu    0.03879   -0.01782    0.05745
 18 Cu   -0.00427    0.00685   -0.01218
 19 Cu   -0.00479    0.02396   -0.06709
 20 Cu    0.00747    0.01614    0.05311
 21 Cu    0.09840    0.06293   -0.09374
 22 Cu    0.00638   -0.01303    0.00788
 23 Cu   -0.03176    0.01200   -0.01346
 24 Cu   -0.09020   -0.01252    0.01005
 25 Cu    0.01989   -0.03747   -0.03016
 26 Cu    0.01347   -0.00954   -0.01661
 27 Cu   -0.02974    0.03975    0.00466
 28 Cu    0.02728   -0.00080    0.06791
 29 Cu   -0.04855   -0.00243   -0.00828
 30 Cu   -0.00441    0.00266    0.00487
 31 Cu   -0.16989    0.14886    0.08787
 32 Cu   -0.06073   -0.05884    0.05893
 33 Cu    0.00236    0.08189   -0.12549
 34 Cu   -0.01026   -0.02200    0.00810
 35 Cu   -0.05062    0.20409   -0.10437
 36 N    -0.00817    0.03817   -0.04682
 37 O     0.10556    0.17349    0.10700
 38 C     0.03827    0.10683    0.05742
 39 N    -0.00172   -0.00647    0.02499

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823952    3.162402   17.950740    ( 0.0000,  0.0000,  0.0000)
  37 O      2.420018    2.075363   20.059908    ( 0.0000,  0.0000,  0.0000)
  38 C      2.618555    2.613345   19.026765    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118815    0.628796   17.435034    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:09:22  -5.90   +inf  -146.017475    2      1      
iter:   2  19:10:48  -7.09  -4.41  -146.017495    2      1      
iter:   3  19:12:14  -7.33  -4.62  -146.017493    2      1      
iter:   4  19:13:39  -6.51  -4.73  -146.017429    2      1      
iter:   5  19:15:04  -7.07  -5.17  -146.017427    2      1      
iter:   6  19:16:27  -7.57  -5.30  -146.017426    2      1      

Converged after 6 iterations.

Dipole moment: (-0.429587, -4.980395, -0.553845) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.909862
Potential:     +336.814877
External:        +0.000000
XC:             -31.481378
Entropy (-ST):   -0.368482
Local:           +6.743178
--------------------------
Free energy:   -146.201667
Extrapolated:  -146.017426

Fermi level: -5.23755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80560    0.22147
  0   207     -5.67750    0.21953
  0   208     -5.55856    0.21360
  0   209     -5.38136    0.17959

  1   206     -5.55989    0.42742
  1   207     -5.30655    0.29599
  1   208     -5.19816    0.17901
  1   209     -5.03858    0.05346



Forces in eV/Ang:
  0 Cu    0.01330    0.00825    0.07845
  1 Cu   -0.00974   -0.03866   -0.16663
  2 Cu   -0.00072    0.00641    0.01077
  3 Cu   -0.00739   -0.00543   -0.04134
  4 Cu   -0.06350    0.08600   -0.01304
  5 Cu    0.05064   -0.05969   -0.11395
  6 Cu    0.00567   -0.00098    0.00431
  7 Cu   -0.02475   -0.00070    0.01361
  8 Cu    0.05910   -0.09057    0.00340
  9 Cu   -0.12870    0.09241   -0.07921
 10 Cu    0.00122    0.00264   -0.00737
 11 Cu    0.01408   -0.02065    0.00109
 12 Cu    0.07895   -0.00392    0.02248
 13 Cu   -0.00149    0.11492    0.02497
 14 Cu   -0.00601    0.00180    0.01080
 15 Cu    0.02933    0.00695   -0.02605
 16 Cu    0.03920    0.05361    0.04293
 17 Cu    0.03871   -0.01778    0.05770
 18 Cu   -0.00397    0.00640   -0.01185
 19 Cu   -0.00594    0.02510   -0.06687
 20 Cu    0.00751    0.01609    0.05355
 21 Cu    0.09852    0.06288   -0.09353
 22 Cu    0.00644   -0.01295    0.00765
 23 Cu   -0.03126    0.01116   -0.01208
 24 Cu   -0.09016   -0.01253    0.01052
 25 Cu    0.01996   -0.03755   -0.02987
 26 Cu    0.01353   -0.00953   -0.01686
 27 Cu   -0.02960    0.03985    0.00590
 28 Cu    0.02724   -0.00076    0.06835
 29 Cu   -0.04861   -0.00246   -0.00802
 30 Cu   -0.00478    0.00261    0.00484
 31 Cu   -0.16893    0.14789    0.08732
 32 Cu   -0.06072   -0.05885    0.05939
 33 Cu    0.00227    0.08194   -0.12518
 34 Cu   -0.01002   -0.02206    0.00773
 35 Cu   -0.05116    0.20518   -0.10412
 36 N    -0.00114    0.03275   -0.03316
 37 O     0.10585    0.16666    0.12371
 38 C     0.05052    0.11455    0.04502
 39 N    -0.00767   -0.01086    0.03818

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.821604    3.163852   17.949248    ( 0.0000,  0.0000,  0.0000)
  37 O      2.414241    2.078215   20.055986    ( 0.0000,  0.0000,  0.0000)
  38 C      2.613832    2.611946   19.023445    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117896    0.625145   17.445153    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:21:19  -3.33   +inf  -146.020791    3      1      
iter:   2  19:22:45  -4.32  -3.25  -146.017369    2      1      
iter:   3  19:24:11  -4.72  -3.47  -146.016778    3      1      
iter:   4  19:25:37  -4.67  -3.60  -146.015783    3      1      
iter:   5  19:27:03  -5.08  -3.80  -146.015823    3      1      
iter:   6  19:28:28  -5.31  -3.83  -146.015325    2      1      
iter:   7  19:29:54  -5.36  -3.98  -146.015365    3      1      
iter:   8  19:31:20  -5.42  -4.10  -146.015280    3      1      
iter:   9  19:32:45  -5.97  -4.16  -146.015238    2      1      
iter:  10  19:34:11  -5.73  -4.17  -146.015263    2      1      
iter:  11  19:35:36  -6.34  -4.52  -146.015266    2      1      
iter:  12  19:37:02  -6.84  -4.59  -146.015244    2      1      
iter:  13  19:38:28  -7.11  -4.64  -146.015254    2      1      
iter:  14  19:39:54  -7.58  -4.69  -146.015252    2      1      

Converged after 14 iterations.

Dipole moment: (-0.405813, -5.015743, -0.550958) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.053851
Potential:     +336.938284
External:        +0.000000
XC:             -31.463096
Entropy (-ST):   -0.368303
Local:           +6.747562
--------------------------
Free energy:   -146.199404
Extrapolated:  -146.015252

Fermi level: -5.23436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80122    0.22146
  0   207     -5.67421    0.21952
  0   208     -5.55465    0.21354
  0   209     -5.37722    0.17926

  1   206     -5.55622    0.42735
  1   207     -5.30406    0.29668
  1   208     -5.19520    0.17926
  1   209     -5.03388    0.05276



Forces in eV/Ang:
  0 Cu    0.01354    0.00852    0.07843
  1 Cu   -0.01003   -0.03856   -0.16751
  2 Cu    0.00213    0.00507    0.01857
  3 Cu    0.04851    0.03119   -0.00928
  4 Cu   -0.06329    0.08587   -0.01339
  5 Cu    0.05030   -0.05961   -0.11447
  6 Cu    0.00532   -0.00126    0.00402
  7 Cu   -0.01965   -0.00384    0.01669
  8 Cu    0.05925   -0.09024    0.00355
  9 Cu   -0.12861    0.09198   -0.07923
 10 Cu    0.00055    0.00541   -0.00167
 11 Cu    0.01541   -0.01652    0.00307
 12 Cu    0.07854   -0.00367    0.02221
 13 Cu   -0.00099    0.11504    0.02428
 14 Cu   -0.00819    0.00046    0.01547
 15 Cu   -0.01822    0.02998   -0.00200
 16 Cu    0.03921    0.05328    0.04286
 17 Cu    0.03902   -0.01731    0.05748
 18 Cu   -0.00410    0.00681   -0.01284
 19 Cu   -0.01228   -0.04965   -0.03643
 20 Cu    0.00749    0.01599    0.05345
 21 Cu    0.09871    0.06280   -0.09413
 22 Cu    0.00762   -0.01323    0.00721
 23 Cu   -0.03413    0.01094   -0.01371
 24 Cu   -0.09005   -0.01243    0.01028
 25 Cu    0.01972   -0.03742   -0.02984
 26 Cu    0.01290   -0.00899   -0.01697
 27 Cu   -0.03009    0.04173    0.00719
 28 Cu    0.02698   -0.00100    0.06844
 29 Cu   -0.04861   -0.00252   -0.00847
 30 Cu   -0.00438    0.00282    0.00365
 31 Cu   -0.17227    0.14586    0.09177
 32 Cu   -0.06088   -0.05886    0.05951
 33 Cu    0.00193    0.08166   -0.12561
 34 Cu   -0.01037   -0.02320    0.00741
 35 Cu   -0.05182    0.21641   -0.11661
 36 N     0.06068   -0.01765   -0.03867
 37 O     0.13863    0.07525    0.29309
 38 C     0.09431    0.21999   -0.08424
 39 N    -0.02360    0.09580   -0.17552

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824164    3.162321   17.950865    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419744    2.075388   20.059985    ( 0.0000,  0.0000,  0.0000)
  38 C      2.618604    2.613260   19.026593    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118777    0.628739   17.435407    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:50:41  -3.36   +inf  -146.027137    3      1      
iter:   2  19:52:06  -4.34  -3.27  -146.021815    2      1      
iter:   3  19:53:32  -4.74  -3.50  -146.019383    3      1      
iter:   4  19:54:57  -4.70  -3.62  -146.018056    3      1      
iter:   5  19:56:22  -5.18  -3.83  -146.017822    3      1      
iter:   6  19:57:48  -5.39  -3.86  -146.017637    2      1      
iter:   7  19:59:13  -5.42  -4.01  -146.017434    3      1      
iter:   8  20:00:39  -5.45  -4.13  -146.017570    3      1      
iter:   9  20:02:05  -5.99  -4.17  -146.017597    2      1      
iter:  10  20:03:31  -5.85  -4.18  -146.017395    2      1      
iter:  11  20:04:57  -6.31  -4.46  -146.017382    2      1      
iter:  12  20:06:22  -6.92  -4.58  -146.017393    2      1      
iter:  13  20:07:48  -7.09  -4.63  -146.017386    2      1      
iter:  14  20:09:14  -7.03  -4.63  -146.017403    2      1      
iter:  15  20:10:40  -7.64  -4.82  -146.017398    2      1      

Converged after 15 iterations.

Dipole moment: (-0.429143, -4.980841, -0.555148) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.921988
Potential:     +336.829532
External:        +0.000000
XC:             -31.479684
Entropy (-ST):   -0.368472
Local:           +6.738977
--------------------------
Free energy:   -146.201634
Extrapolated:  -146.017398

Fermi level: -5.23894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80700    0.22147
  0   207     -5.67885    0.21952
  0   208     -5.55987    0.21360
  0   209     -5.38268    0.17957

  1   206     -5.56125    0.42742
  1   207     -5.30797    0.29602
  1   208     -5.19957    0.17903
  1   209     -5.03994    0.05345



Forces in eV/Ang:
  0 Cu    0.01328    0.00824    0.07905
  1 Cu   -0.00991   -0.03853   -0.16615
  2 Cu   -0.00105    0.00620    0.00974
  3 Cu   -0.01110   -0.00956   -0.04083
  4 Cu   -0.06343    0.08601   -0.01242
  5 Cu    0.05080   -0.05980   -0.11389
  6 Cu    0.00607   -0.00113    0.00490
  7 Cu   -0.02593   -0.00079    0.00990
  8 Cu    0.05901   -0.09059    0.00394
  9 Cu   -0.12872    0.09240   -0.07929
 10 Cu    0.00098    0.00280   -0.00825
 11 Cu    0.01315   -0.02031   -0.00043
 12 Cu    0.07887   -0.00386    0.02309
 13 Cu   -0.00158    0.11488    0.02495
 14 Cu   -0.00647    0.00147    0.00944
 15 Cu    0.03234    0.00311   -0.02614
 16 Cu    0.03921    0.05359    0.04356
 17 Cu    0.03853   -0.01776    0.05753
 18 Cu   -0.00434    0.00548   -0.01214
 19 Cu   -0.00323    0.03414   -0.06481
 20 Cu    0.00750    0.01598    0.05403
 21 Cu    0.09868    0.06279   -0.09345
 22 Cu    0.00558   -0.01254    0.00841
 23 Cu   -0.03102    0.01089   -0.01329
 24 Cu   -0.09006   -0.01252    0.01108
 25 Cu    0.02016   -0.03762   -0.03012
 26 Cu    0.01440   -0.01008   -0.01644
 27 Cu   -0.02856    0.04033    0.00307
 28 Cu    0.02718   -0.00068    0.06895
 29 Cu   -0.04858   -0.00239   -0.00803
 30 Cu   -0.00478    0.00313    0.00463
 31 Cu   -0.16923    0.14949    0.08345
 32 Cu   -0.06061   -0.05888    0.06000
 33 Cu    0.00217    0.08205   -0.12514
 34 Cu   -0.00875   -0.02080    0.00805
 35 Cu   -0.05031    0.20166   -0.10118
 36 N    -0.02146    0.04965   -0.07228
 37 O     0.10039    0.17686    0.09652
 38 C     0.01867    0.10053    0.07754
 39 N    -0.01089   -0.02073    0.06248

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823899    3.162411   17.950597    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419477    2.075575   20.059639    ( 0.0000,  0.0000,  0.0000)
  38 C      2.618148    2.613271   19.026356    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118677    0.628496   17.436097    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:21:15  -5.54   +inf  -146.017262    2      1      
iter:   2  20:22:42  -6.46  -4.15  -146.017315    2      1      
iter:   3  20:24:07  -6.86  -4.50  -146.017365    2      1      
iter:   4  20:25:32  -6.84  -4.79  -146.017360    2      1      
iter:   5  20:26:58  -7.38  -4.94  -146.017365    2      1      
iter:   6  20:28:24  -7.50  -4.98  -146.017365    2      1      

Converged after 6 iterations.

Dipole moment: (-0.427542, -4.982885, -0.554506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.943884
Potential:     +336.842658
External:        +0.000000
XC:             -31.476844
Entropy (-ST):   -0.368450
Local:           +6.744930
--------------------------
Free energy:   -146.201590
Extrapolated:  -146.017365

Fermi level: -5.23818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80618    0.22147
  0   207     -5.67809    0.21952
  0   208     -5.55908    0.21359
  0   209     -5.38196    0.17958

  1   206     -5.56047    0.42742
  1   207     -5.30723    0.29604
  1   208     -5.19880    0.17903
  1   209     -5.03908    0.05340



Forces in eV/Ang:
  0 Cu    0.01333    0.00833    0.07929
  1 Cu   -0.00994   -0.03858   -0.16706
  2 Cu   -0.00034    0.00610    0.01147
  3 Cu   -0.00054   -0.00070   -0.03908
  4 Cu   -0.06332    0.08592   -0.01235
  5 Cu    0.05065   -0.05980   -0.11401
  6 Cu    0.00563   -0.00099    0.00333
  7 Cu   -0.02327   -0.00152    0.01303
  8 Cu    0.05908   -0.09044    0.00418
  9 Cu   -0.12878    0.09231   -0.07912
 10 Cu    0.00078    0.00296   -0.00689
 11 Cu    0.01441   -0.01958    0.00052
 12 Cu    0.07876   -0.00385    0.02317
 13 Cu   -0.00145    0.11499    0.02480
 14 Cu   -0.00669    0.00142    0.01050
 15 Cu    0.02312    0.00941   -0.02458
 16 Cu    0.03917    0.05351    0.04372
 17 Cu    0.03866   -0.01768    0.05761
 18 Cu   -0.00423    0.00701   -0.01304
 19 Cu   -0.00649    0.01702   -0.06483
 20 Cu    0.00750    0.01599    0.05428
 21 Cu    0.09867    0.06275   -0.09357
 22 Cu    0.00698   -0.01347    0.00664
 23 Cu   -0.03186    0.01141   -0.01365
 24 Cu   -0.09002   -0.01251    0.01122
 25 Cu    0.02007   -0.03748   -0.02973
 26 Cu    0.01366   -0.00932   -0.01775
 27 Cu   -0.02910    0.03960    0.00509
 28 Cu    0.02708   -0.00075    0.06913
 29 Cu   -0.04854   -0.00243   -0.00818
 30 Cu   -0.00451    0.00304    0.00326
 31 Cu   -0.16997    0.14818    0.08797
 32 Cu   -0.06067   -0.05888    0.06016
 33 Cu    0.00222    0.08193   -0.12525
 34 Cu   -0.01006   -0.02245    0.00697
 35 Cu   -0.05083    0.20500   -0.10501
 36 N    -0.00666    0.04005   -0.05511
 37 O     0.10924    0.17095    0.10848
 38 C     0.03619    0.10248    0.07032
 39 N    -0.01203   -0.00511    0.01220

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823888    3.162400   17.950593    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419571    2.075565   20.059667    ( 0.0000,  0.0000,  0.0000)
  38 C      2.618152    2.613272   19.026458    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118606    0.628510   17.435872    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:34:52  -6.10   +inf  -146.017572    2      1      
iter:   2  20:36:18  -7.15  -4.39  -146.017445    2      1      
iter:   3  20:37:44  -7.46  -4.78  -146.017399    2      1      

Converged after 3 iterations.

Dipole moment: (-0.428020, -4.982782, -0.553640) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.922984
Potential:     +336.825845
External:        +0.000000
XC:             -31.479963
Entropy (-ST):   -0.368432
Local:           +6.743919
--------------------------
Free energy:   -146.201615
Extrapolated:  -146.017399

Fermi level: -5.23797

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80586    0.22147
  0   207     -5.67792    0.21953
  0   208     -5.55924    0.21362
  0   209     -5.38180    0.17960

  1   206     -5.56039    0.42744
  1   207     -5.30704    0.29605
  1   208     -5.19859    0.17902
  1   209     -5.03884    0.05338



Forces in eV/Ang:
  0 Cu    0.01309    0.00824    0.07522
  1 Cu   -0.00995   -0.03849   -0.16683
  2 Cu   -0.00086    0.00631    0.01273
  3 Cu   -0.00091   -0.00050   -0.03893
  4 Cu   -0.06364    0.08586   -0.01619
  5 Cu    0.05067   -0.05987   -0.11442
  6 Cu    0.00536   -0.00182    0.00597
  7 Cu   -0.02453   -0.00171    0.01301
  8 Cu    0.05905   -0.09064    0.00017
  9 Cu   -0.12860    0.09241   -0.07981
 10 Cu    0.00055    0.00330   -0.00546
 11 Cu    0.01262   -0.02131    0.00005
 12 Cu    0.07908   -0.00390    0.01931
 13 Cu   -0.00119    0.11501    0.02450
 14 Cu   -0.00601    0.00268    0.01335
 15 Cu    0.02145    0.01244   -0.02365
 16 Cu    0.03915    0.05373    0.03981
 17 Cu    0.03880   -0.01772    0.05725
 18 Cu   -0.00323    0.00549   -0.01035
 19 Cu   -0.00556    0.01443   -0.06230
 20 Cu    0.00779    0.01614    0.05039
 21 Cu    0.09883    0.06305   -0.09424
 22 Cu    0.00673   -0.01225    0.00898
 23 Cu   -0.03022    0.00980   -0.01304
 24 Cu   -0.09008   -0.01258    0.00738
 25 Cu    0.01989   -0.03768   -0.03055
 26 Cu    0.01378   -0.00953   -0.01530
 27 Cu   -0.02871    0.04072    0.00469
 28 Cu    0.02743   -0.00086    0.06517
 29 Cu   -0.04865   -0.00275   -0.00834
 30 Cu   -0.00514    0.00206    0.00757
 31 Cu   -0.17005    0.14842    0.08651
 32 Cu   -0.06094   -0.05869    0.05644
 33 Cu    0.00191    0.08203   -0.12569
 34 Cu   -0.00970   -0.02170    0.00894
 35 Cu   -0.05072    0.20464   -0.10585
 36 N     0.00233    0.03410   -0.04053
 37 O     0.11719    0.16479    0.12608
 38 C     0.05721    0.11854    0.05362
 39 N    -0.00863    0.00957   -0.01029

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823673    3.162375   17.950440    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419733    2.075563   20.059604    ( 0.0000,  0.0000,  0.0000)
  38 C      2.617830    2.613265   19.026589    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118280    0.628426   17.435306    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:44:02  -4.81   +inf  -146.018048    3      1      
iter:   2  20:45:28  -6.05  -4.01  -146.017857    2      1      
iter:   3  20:46:54  -6.68  -4.09  -146.017733    2      1      
iter:   4  20:48:19  -5.42  -4.16  -146.017369    2      1      
iter:   5  20:49:44  -6.04  -4.68  -146.017368    2      1      
iter:   6  20:51:10  -6.49  -4.91  -146.017371    2      1      
iter:   7  20:52:36  -6.97  -5.10  -146.017376    2      1      
iter:   8  20:54:02  -7.16  -5.21  -146.017391    2      1      
iter:   9  20:55:27  -7.87  -5.28  -146.017391    2      1      

Converged after 9 iterations.

Dipole moment: (-0.427611, -4.983824, -0.552629) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.900721
Potential:     +336.807369
External:        +0.000000
XC:             -31.483946
Entropy (-ST):   -0.368404
Local:           +6.744109
--------------------------
Free energy:   -146.201593
Extrapolated:  -146.017391

Fermi level: -5.23620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80410    0.22147
  0   207     -5.67613    0.21953
  0   208     -5.55731    0.21361
  0   209     -5.38008    0.17962

  1   206     -5.55856    0.42743
  1   207     -5.30522    0.29601
  1   208     -5.19681    0.17901
  1   209     -5.03708    0.05339



Forces in eV/Ang:
  0 Cu    0.01327    0.00828    0.07823
  1 Cu   -0.00999   -0.03874   -0.16651
  2 Cu   -0.00073    0.00592    0.01086
  3 Cu   -0.00830   -0.00553   -0.04501
  4 Cu   -0.06343    0.08605   -0.01332
  5 Cu    0.05056   -0.05981   -0.11380
  6 Cu    0.00554   -0.00108    0.00428
  7 Cu   -0.02491   -0.00131    0.01140
  8 Cu    0.05917   -0.09058    0.00306
  9 Cu   -0.12877    0.09241   -0.07890
 10 Cu    0.00079    0.00294   -0.00735
 11 Cu    0.01403   -0.02043   -0.00070
 12 Cu    0.07888   -0.00396    0.02220
 13 Cu   -0.00145    0.11479    0.02507
 14 Cu   -0.00636    0.00123    0.01059
 15 Cu    0.02398    0.00985   -0.02469
 16 Cu    0.03916    0.05365    0.04262
 17 Cu    0.03864   -0.01773    0.05768
 18 Cu   -0.00412    0.00650   -0.01271
 19 Cu   -0.00515    0.01881   -0.06489
 20 Cu    0.00747    0.01602    0.05325
 21 Cu    0.09863    0.06297   -0.09345
 22 Cu    0.00636   -0.01272    0.00747
 23 Cu   -0.03212    0.01178   -0.01456
 24 Cu   -0.09008   -0.01256    0.01032
 25 Cu    0.02016   -0.03764   -0.02949
 26 Cu    0.01384   -0.00973   -0.01667
 27 Cu   -0.02938    0.04042    0.00379
 28 Cu    0.02720   -0.00070    0.06807
 29 Cu   -0.04840   -0.00241   -0.00788
 30 Cu   -0.00448    0.00308    0.00457
 31 Cu   -0.16948    0.14762    0.08721
 32 Cu   -0.06072   -0.05889    0.05911
 33 Cu    0.00227    0.08219   -0.12499
 34 Cu   -0.00952   -0.02179    0.00770
 35 Cu   -0.05070    0.20605   -0.10612
 36 N    -0.00264    0.02664   -0.02316
 37 O     0.10485    0.15573    0.14026
 38 C     0.05665    0.13090    0.01745
 39 N     0.00803    0.00279    0.02410

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823735    3.162374   17.950503    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419606    2.075535   20.059583    ( 0.0000,  0.0000,  0.0000)
  38 C      2.617884    2.613308   19.026381    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118465    0.628515   17.435494    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:59:04  -5.63   +inf  -146.017236    2      1      
iter:   2  21:00:30  -6.78  -4.38  -146.017285    2      1      
iter:   3  21:01:55  -6.98  -4.57  -146.017325    2      1      
iter:   4  21:03:21  -6.28  -4.70  -146.017349    2      1      
iter:   5  21:04:47  -6.63  -4.89  -146.017371    2      1      
iter:   6  21:06:12  -7.29  -5.03  -146.017367    2      1      
iter:   7  21:07:37  -7.90  -5.27  -146.017363    2      1      

Converged after 7 iterations.

Dipole moment: (-0.428073, -4.983024, -0.553329) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.881202
Potential:     +336.790933
External:        +0.000000
XC:             -31.484642
Entropy (-ST):   -0.368428
Local:           +6.741762
--------------------------
Free energy:   -146.201577
Extrapolated:  -146.017363

Fermi level: -5.23698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80494    0.22147
  0   207     -5.67692    0.21953
  0   208     -5.55802    0.21361
  0   209     -5.38084    0.17961

  1   206     -5.55932    0.42742
  1   207     -5.30602    0.29602
  1   208     -5.19761    0.17903
  1   209     -5.03788    0.05340



Forces in eV/Ang:
  0 Cu    0.01327    0.00827    0.07856
  1 Cu   -0.00994   -0.03866   -0.16665
  2 Cu   -0.00063    0.00600    0.01133
  3 Cu   -0.00662   -0.00456   -0.04301
  4 Cu   -0.06343    0.08599   -0.01296
  5 Cu    0.05061   -0.05969   -0.11392
  6 Cu    0.00563   -0.00101    0.00412
  7 Cu   -0.02390   -0.00143    0.01263
  8 Cu    0.05910   -0.09055    0.00351
  9 Cu   -0.12870    0.09232   -0.07907
 10 Cu    0.00075    0.00292   -0.00696
 11 Cu    0.01392   -0.02001   -0.00005
 12 Cu    0.07887   -0.00392    0.02255
 13 Cu   -0.00139    0.11485    0.02496
 14 Cu   -0.00650    0.00155    0.01091
 15 Cu    0.02440    0.00933   -0.02449
 16 Cu    0.03916    0.05362    0.04301
 17 Cu    0.03867   -0.01763    0.05765
 18 Cu   -0.00400    0.00648   -0.01237
 19 Cu   -0.00598    0.01972   -0.06455
 20 Cu    0.00753    0.01602    0.05364
 21 Cu    0.09865    0.06283   -0.09353
 22 Cu    0.00653   -0.01305    0.00728
 23 Cu   -0.03157    0.01112   -0.01326
 24 Cu   -0.09006   -0.01255    0.01064
 25 Cu    0.02005   -0.03761   -0.02974
 26 Cu    0.01386   -0.00960   -0.01690
 27 Cu   -0.02878    0.03989    0.00473
 28 Cu    0.02721   -0.00072    0.06843
 29 Cu   -0.04850   -0.00241   -0.00800
 30 Cu   -0.00468    0.00302    0.00458
 31 Cu   -0.16957    0.14778    0.08711
 32 Cu   -0.06073   -0.05886    0.05951
 33 Cu    0.00217    0.08201   -0.12510
 34 Cu   -0.00958   -0.02196    0.00782
 35 Cu   -0.05088    0.20641   -0.10588
 36 N     0.00128    0.03074   -0.02992
 37 O     0.10373    0.15814    0.13586
 38 C     0.05408    0.11977    0.03963
 39 N     0.00604    0.00258    0.02523

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824445    3.162397   17.950966    ( 0.0000,  0.0000,  0.0000)
  37 O      2.418815    2.075431   20.059479    ( 0.0000,  0.0000,  0.0000)
  38 C      2.618434    2.613538   19.025195    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119895    0.629282   17.437095    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:12:39  -4.63   +inf  -146.017012    2      1      
iter:   2  21:14:05  -5.59  -3.81  -146.016972    1      1      
iter:   3  21:15:31  -5.90  -4.04  -146.017069    2      1      
iter:   4  21:16:57  -5.53  -4.18  -146.017033    2      1      
iter:   5  21:18:22  -5.93  -4.28  -146.017066    2      1      
iter:   6  21:19:48  -6.39  -4.40  -146.016971    2      1      
iter:   7  21:21:14  -6.34  -4.53  -146.016962    2      1      
iter:   8  21:22:40  -6.46  -4.71  -146.016956    2      1      
iter:   9  21:24:06  -7.09  -4.66  -146.016958    2      1      
iter:  10  21:25:30  -6.70  -4.78  -146.016983    2      1      
iter:  11  21:26:54  -7.35  -5.09  -146.016985    1      1      
iter:  12  21:28:19  -7.86  -5.14  -146.016987    2      1      

Converged after 12 iterations.

Dipole moment: (-0.430947, -4.975236, -0.558566) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.946240
Potential:     +336.847173
External:        +0.000000
XC:             -31.475153
Entropy (-ST):   -0.368486
Local:           +6.741475
--------------------------
Free energy:   -146.201230
Extrapolated:  -146.016987

Fermi level: -5.24280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81109    0.22147
  0   207     -5.68263    0.21952
  0   208     -5.56364    0.21359
  0   209     -5.38690    0.17969

  1   206     -5.56516    0.42743
  1   207     -5.31190    0.29608
  1   208     -5.20336    0.17896
  1   209     -5.04378    0.05344



Forces in eV/Ang:
  0 Cu    0.01326    0.00829    0.07880
  1 Cu   -0.00995   -0.03858   -0.16720
  2 Cu   -0.00014    0.00582    0.01231
  3 Cu    0.02018    0.00976   -0.02241
  4 Cu   -0.06344    0.08586   -0.01277
  5 Cu    0.05062   -0.05975   -0.11434
  6 Cu    0.00555   -0.00107    0.00396
  7 Cu   -0.02234   -0.00267    0.01325
  8 Cu    0.05901   -0.09049    0.00379
  9 Cu   -0.12876    0.09228   -0.07961
 10 Cu    0.00073    0.00342   -0.00548
 11 Cu    0.01291   -0.01832    0.00016
 12 Cu    0.07882   -0.00387    0.02280
 13 Cu   -0.00132    0.11501    0.02468
 14 Cu   -0.00681    0.00165    0.01170
 15 Cu    0.02030    0.00890   -0.02462
 16 Cu    0.03912    0.05351    0.04338
 17 Cu    0.03867   -0.01768    0.05740
 18 Cu   -0.00388    0.00640   -0.01185
 19 Cu   -0.00828    0.01600   -0.06559
 20 Cu    0.00763    0.01608    0.05387
 21 Cu    0.09874    0.06282   -0.09390
 22 Cu    0.00659   -0.01316    0.00713
 23 Cu   -0.03056    0.01048   -0.01326
 24 Cu   -0.08998   -0.01259    0.01077
 25 Cu    0.01999   -0.03755   -0.03016
 26 Cu    0.01373   -0.00934   -0.01698
 27 Cu   -0.02767    0.03963    0.00493
 28 Cu    0.02725   -0.00076    0.06864
 29 Cu   -0.04854   -0.00249   -0.00839
 30 Cu   -0.00476    0.00270    0.00469
 31 Cu   -0.16982    0.14966    0.08352
 32 Cu   -0.06076   -0.05872    0.05980
 33 Cu    0.00214    0.08198   -0.12567
 34 Cu   -0.00945   -0.02193    0.00799
 35 Cu   -0.04966    0.20199   -0.10429
 36 N     0.00541    0.08943   -0.14618
 37 O     0.13373    0.21292    0.03416
 38 C     0.01212    0.02596    0.24086
 39 N    -0.05865   -0.02645   -0.02887

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823775    3.162402   17.950462    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419470    2.075581   20.059502    ( 0.0000,  0.0000,  0.0000)
  38 C      2.617823    2.613296   19.026265    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118662    0.628574   17.435767    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:33:12  -4.71   +inf  -146.018195    2      1      
iter:   2  21:34:38  -5.64  -3.90  -146.017760    2      1      
iter:   3  21:36:03  -6.02  -4.14  -146.017499    2      1      
iter:   4  21:37:28  -5.61  -4.26  -146.017372    2      1      
iter:   5  21:38:53  -6.18  -4.36  -146.017347    2      1      
iter:   6  21:40:19  -6.52  -4.43  -146.017383    2      1      
iter:   7  21:41:43  -6.37  -4.57  -146.017353    2      1      
iter:   8  21:43:08  -6.49  -4.76  -146.017371    2      1      
iter:   9  21:44:34  -6.89  -4.78  -146.017373    2      1      
iter:  10  21:45:59  -6.84  -4.84  -146.017333    2      1      
iter:  11  21:47:23  -7.38  -5.10  -146.017329    2      1      
iter:  12  21:48:47  -7.95  -5.18  -146.017332    2      1      

Converged after 12 iterations.

Dipole moment: (-0.428342, -4.982276, -0.553751) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.939327
Potential:     +336.840979
External:        +0.000000
XC:             -31.480086
Entropy (-ST):   -0.368449
Local:           +6.745327
--------------------------
Free energy:   -146.201556
Extrapolated:  -146.017332

Fermi level: -5.23754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80552    0.22147
  0   207     -5.67747    0.21953
  0   208     -5.55853    0.21360
  0   209     -5.38135    0.17959

  1   206     -5.55986    0.42742
  1   207     -5.30658    0.29602
  1   208     -5.19818    0.17904
  1   209     -5.03845    0.05340



Forces in eV/Ang:
  0 Cu    0.01330    0.00830    0.07804
  1 Cu   -0.00996   -0.03857   -0.16699
  2 Cu   -0.00090    0.00631    0.01039
  3 Cu   -0.00549   -0.00372   -0.04090
  4 Cu   -0.06340    0.08598   -0.01351
  5 Cu    0.05067   -0.05981   -0.11431
  6 Cu    0.00578   -0.00111    0.00406
  7 Cu   -0.02488   -0.00054    0.01304
  8 Cu    0.05908   -0.09054    0.00297
  9 Cu   -0.12873    0.09235   -0.07953
 10 Cu    0.00075    0.00254   -0.00813
 11 Cu    0.01452   -0.02113    0.00103
 12 Cu    0.07884   -0.00387    0.02203
 13 Cu   -0.00146    0.11495    0.02446
 14 Cu   -0.00644    0.00162    0.00978
 15 Cu    0.02590    0.00997   -0.02237
 16 Cu    0.03919    0.05361    0.04253
 17 Cu    0.03867   -0.01773    0.05724
 18 Cu   -0.00421    0.00640   -0.01293
 19 Cu   -0.00568    0.01934   -0.06270
 20 Cu    0.00754    0.01598    0.05309
 21 Cu    0.09869    0.06282   -0.09382
 22 Cu    0.00651   -0.01310    0.00724
 23 Cu   -0.03183    0.01127   -0.01246
 24 Cu   -0.09007   -0.01252    0.01010
 25 Cu    0.02011   -0.03757   -0.03013
 26 Cu    0.01402   -0.00967   -0.01718
 27 Cu   -0.02926    0.03986    0.00549
 28 Cu    0.02715   -0.00074    0.06798
 29 Cu   -0.04856   -0.00245   -0.00848
 30 Cu   -0.00463    0.00323    0.00387
 31 Cu   -0.16867    0.14689    0.08940
 32 Cu   -0.06071   -0.05891    0.05908
 33 Cu    0.00216    0.08201   -0.12548
 34 Cu   -0.00959   -0.02192    0.00758
 35 Cu   -0.05128    0.20756   -0.10516
 36 N     0.00217    0.03273   -0.03156
 37 O     0.10883    0.16123    0.12790
 38 C     0.05181    0.11412    0.05076
 39 N    -0.00153    0.00173    0.02437

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823716    3.162419   17.950520    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419480    2.075523   20.059555    ( 0.0000,  0.0000,  0.0000)
  38 C      2.617706    2.613297   19.026337    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118710    0.628614   17.435684    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:53:48  -6.52   +inf  -146.017453    2      1      
iter:   2  21:55:13  -7.40  -4.44  -146.017357    2      1      
iter:   3  21:56:38  -7.73  -4.83  -146.017327    2      1      

Converged after 3 iterations.

Dipole moment: (-0.428191, -4.982032, -0.553674) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.878388
Potential:     +336.787258
External:        +0.000000
XC:             -31.484962
Entropy (-ST):   -0.368447
Local:           +6.742989
--------------------------
Free energy:   -146.201550
Extrapolated:  -146.017327

Fermi level: -5.23684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80479    0.22147
  0   207     -5.67678    0.21953
  0   208     -5.55778    0.21360
  0   209     -5.38062    0.17958

  1   206     -5.55911    0.42741
  1   207     -5.30595    0.29609
  1   208     -5.19748    0.17905
  1   209     -5.03768    0.05337



Forces in eV/Ang:
  0 Cu    0.01325    0.00825    0.08012
  1 Cu   -0.01000   -0.03857   -0.16636
  2 Cu    0.00008    0.00602    0.01200
  3 Cu   -0.00197   -0.00224   -0.04100
  4 Cu   -0.06346    0.08593   -0.01137
  5 Cu    0.05066   -0.05984   -0.11365
  6 Cu    0.00561   -0.00115    0.00391
  7 Cu   -0.02261   -0.00200    0.01189
  8 Cu    0.05903   -0.09051    0.00508
  9 Cu   -0.12880    0.09230   -0.07900
 10 Cu    0.00085    0.00352   -0.00592
 11 Cu    0.01301   -0.01875   -0.00078
 12 Cu    0.07886   -0.00394    0.02409
 13 Cu   -0.00135    0.11497    0.02539
 14 Cu   -0.00674    0.00202    0.01179
 15 Cu    0.02201    0.00952   -0.02641
 16 Cu    0.03908    0.05359    0.04460
 17 Cu    0.03867   -0.01761    0.05814
 18 Cu   -0.00352    0.00605   -0.01182
 19 Cu   -0.00614    0.01885   -0.06576
 20 Cu    0.00760    0.01606    0.05525
 21 Cu    0.09878    0.06280   -0.09316
 22 Cu    0.00652   -0.01300    0.00724
 23 Cu   -0.03047    0.01040   -0.01364
 24 Cu   -0.09002   -0.01257    0.01213
 25 Cu    0.02005   -0.03757   -0.02968
 26 Cu    0.01350   -0.00929   -0.01723
 27 Cu   -0.02840    0.03937    0.00385
 28 Cu    0.02734   -0.00074    0.06997
 29 Cu   -0.04863   -0.00249   -0.00761
 30 Cu   -0.00515    0.00246    0.00515
 31 Cu   -0.17097    0.14931    0.08434
 32 Cu   -0.06074   -0.05872    0.06101
 33 Cu    0.00212    0.08196   -0.12497
 34 Cu   -0.00979   -0.02223    0.00743
 35 Cu   -0.05116    0.20451   -0.10580
 36 N    -0.00913    0.03922   -0.03928
 37 O     0.10809    0.16453    0.12654
 38 C     0.04679    0.12099    0.04864
 39 N    -0.00625   -0.00124    0.00241

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823624    3.162432   17.950515    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419479    2.075511   20.059518    ( 0.0000,  0.0000,  0.0000)
  38 C      2.617628    2.613319   19.026282    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118662    0.628632   17.435528    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:07:10  -5.56   +inf  -146.017471    2      1      
iter:   2  22:08:35  -6.84  -4.08  -146.017441    2      1      
iter:   3  22:10:00  -7.33  -4.26  -146.017418    2      1      
iter:   4  22:11:25  -6.21  -4.35  -146.017309    2      1      
iter:   5  22:12:48  -6.88  -5.02  -146.017312    2      1      
iter:   6  22:14:10  -6.82  -5.16  -146.017309    2      1      
iter:   7  22:15:33  -7.34  -5.38  -146.017308    2      1      
iter:   8  22:16:56  -7.73  -5.46  -146.017311    2      1      

Converged after 8 iterations.

Dipole moment: (-0.428649, -4.981752, -0.553704) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.897069
Potential:     +336.804848
External:        +0.000000
XC:             -31.484398
Entropy (-ST):   -0.368448
Local:           +6.743533
--------------------------
Free energy:   -146.201535
Extrapolated:  -146.017311

Fermi level: -5.23747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80539    0.22147
  0   207     -5.67738    0.21952
  0   208     -5.55848    0.21360
  0   209     -5.38131    0.17960

  1   206     -5.55979    0.42742
  1   207     -5.30649    0.29601
  1   208     -5.19809    0.17903
  1   209     -5.03837    0.05340



Forces in eV/Ang:
  0 Cu    0.01329    0.00828    0.07859
  1 Cu   -0.01000   -0.03857   -0.16682
  2 Cu   -0.00093    0.00643    0.01018
  3 Cu   -0.00448   -0.00333   -0.04031
  4 Cu   -0.06342    0.08597   -0.01297
  5 Cu    0.05067   -0.05986   -0.11404
  6 Cu    0.00575   -0.00113    0.00402
  7 Cu   -0.02487   -0.00084    0.01293
  8 Cu    0.05907   -0.09053    0.00352
  9 Cu   -0.12879    0.09235   -0.07933
 10 Cu    0.00079    0.00255   -0.00808
 11 Cu    0.01418   -0.02097    0.00053
 12 Cu    0.07884   -0.00389    0.02254
 13 Cu   -0.00146    0.11497    0.02475
 14 Cu   -0.00622    0.00173    0.00991
 15 Cu    0.02561    0.00924   -0.02385
 16 Cu    0.03915    0.05359    0.04306
 17 Cu    0.03865   -0.01771    0.05755
 18 Cu   -0.00412    0.00659   -0.01287
 19 Cu   -0.00567    0.02018   -0.06435
 20 Cu    0.00754    0.01599    0.05365
 21 Cu    0.09875    0.06281   -0.09363
 22 Cu    0.00672   -0.01313    0.00732
 23 Cu   -0.03160    0.01148   -0.01320
 24 Cu   -0.09005   -0.01252    0.01060
 25 Cu    0.02015   -0.03756   -0.02989
 26 Cu    0.01391   -0.00964   -0.01717
 27 Cu   -0.02947    0.03992    0.00506
 28 Cu    0.02720   -0.00073    0.06847
 29 Cu   -0.04856   -0.00242   -0.00820
 30 Cu   -0.00469    0.00303    0.00403
 31 Cu   -0.16914    0.14785    0.08775
 32 Cu   -0.06070   -0.05885    0.05958
 33 Cu    0.00217    0.08203   -0.12524
 34 Cu   -0.00985   -0.02203    0.00736
 35 Cu   -0.05112    0.20574   -0.10554
 36 N     0.00164    0.03489   -0.04303
 37 O     0.10790    0.16312    0.12612
 38 C     0.05236    0.11441    0.05221
 39 N    -0.00582   -0.00220    0.01954

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823522    3.162451   17.950447    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419435    2.075510   20.059419    ( 0.0000,  0.0000,  0.0000)
  38 C      2.617540    2.613380   19.026142    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118607    0.628667   17.435338    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:20:28  -6.43   +inf  -146.017409    2      1      
iter:   2  22:21:53  -7.40  -4.53  -146.017335    2      1      
iter:   3  22:23:18  -7.73  -4.89  -146.017300    2      1      

Converged after 3 iterations.

Dipole moment: (-0.428417, -4.981479, -0.553515) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.941142
Potential:     +336.846345
External:        +0.000000
XC:             -31.481795
Entropy (-ST):   -0.368427
Local:           +6.743506
--------------------------
Free energy:   -146.201513
Extrapolated:  -146.017300

Fermi level: -5.23728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80526    0.22147
  0   207     -5.67724    0.21953
  0   208     -5.55834    0.21361
  0   209     -5.38118    0.17962

  1   206     -5.55962    0.42742
  1   207     -5.30630    0.29600
  1   208     -5.19790    0.17902
  1   209     -5.03821    0.05341



Forces in eV/Ang:
  0 Cu    0.01320    0.00829    0.07808
  1 Cu   -0.00968   -0.03846   -0.16681
  2 Cu   -0.00019    0.00603    0.01246
  3 Cu   -0.00354   -0.00245   -0.04146
  4 Cu   -0.06352    0.08595   -0.01345
  5 Cu    0.05073   -0.05956   -0.11394
  6 Cu    0.00577   -0.00106    0.00426
  7 Cu   -0.02222   -0.00197    0.01217
  8 Cu    0.05904   -0.09064    0.00298
  9 Cu   -0.12845    0.09235   -0.07913
 10 Cu    0.00072    0.00329   -0.00606
 11 Cu    0.01346   -0.01917   -0.00085
 12 Cu    0.07898   -0.00378    0.02210
 13 Cu   -0.00136    0.11491    0.02492
 14 Cu   -0.00694    0.00167    0.01106
 15 Cu    0.02323    0.00893   -0.02688
 16 Cu    0.03929    0.05369    0.04264
 17 Cu    0.03871   -0.01773    0.05764
 18 Cu   -0.00403    0.00630   -0.01222
 19 Cu   -0.00680    0.02040   -0.06575
 20 Cu    0.00773    0.01604    0.05334
 21 Cu    0.09846    0.06280   -0.09355
 22 Cu    0.00648   -0.01329    0.00724
 23 Cu   -0.03066    0.01013   -0.01350
 24 Cu   -0.09010   -0.01256    0.01028
 25 Cu    0.01974   -0.03749   -0.02990
 26 Cu    0.01366   -0.00920   -0.01702
 27 Cu   -0.02784    0.03934    0.00395
 28 Cu    0.02715   -0.00078    0.06804
 29 Cu   -0.04863   -0.00256   -0.00800
 30 Cu   -0.00478    0.00275    0.00477
 31 Cu   -0.17045    0.14910    0.08537
 32 Cu   -0.06085   -0.05892    0.05922
 33 Cu    0.00213    0.08176   -0.12534
 34 Cu   -0.00942   -0.02207    0.00780
 35 Cu   -0.05143    0.20566   -0.10593
 36 N    -0.00375    0.03924   -0.04720
 37 O     0.10507    0.16472    0.12258
 38 C     0.04440    0.11208    0.05959
 39 N    -0.00721   -0.00166    0.01258

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823516    3.162464   17.950379    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419405    2.075524   20.059413    ( 0.0000,  0.0000,  0.0000)
  38 C      2.617511    2.613404   19.026155    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118594    0.628674   17.435324    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:35:09  -5.67   +inf  -146.017414    2      1      
iter:   2  22:36:34  -6.87  -4.51  -146.017337    2      1      
iter:   3  22:37:59  -7.55  -4.67  -146.017311    2      1      

Converged after 3 iterations.

Dipole moment: (-0.429958, -4.980884, -0.554414) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.792831
Potential:     +336.712106
External:        +0.000000
XC:             -31.494964
Entropy (-ST):   -0.368495
Local:           +6.742625
--------------------------
Free energy:   -146.201559
Extrapolated:  -146.017311

Fermi level: -5.23790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80586    0.22147
  0   207     -5.67770    0.21952
  0   208     -5.55887    0.21360
  0   209     -5.38179    0.17962

  1   206     -5.56023    0.42742
  1   207     -5.30688    0.29597
  1   208     -5.19863    0.17915
  1   209     -5.03868    0.05335



Forces in eV/Ang:
  0 Cu    0.01347    0.00816    0.08069
  1 Cu   -0.01114   -0.03918   -0.16832
  2 Cu   -0.00178    0.00677    0.00633
  3 Cu   -0.01138   -0.00862   -0.04242
  4 Cu   -0.06312    0.08594   -0.01082
  5 Cu    0.05014   -0.06074   -0.11584
  6 Cu    0.00523   -0.00121    0.00269
  7 Cu   -0.03006    0.00105    0.01621
  8 Cu    0.05910   -0.09011    0.00578
  9 Cu   -0.12994    0.09222   -0.08132
 10 Cu    0.00165    0.00174   -0.01059
 11 Cu    0.01518   -0.02298    0.00480
 12 Cu    0.07842   -0.00449    0.02452
 13 Cu   -0.00134    0.11514    0.02355
 14 Cu   -0.00437    0.00172    0.00968
 15 Cu    0.02952    0.00940   -0.01850
 16 Cu    0.03847    0.05328    0.04517
 17 Cu    0.03875   -0.01744    0.05641
 18 Cu   -0.00353    0.00703   -0.01379
 19 Cu   -0.00315    0.02205   -0.06407
 20 Cu    0.00700    0.01598    0.05534
 21 Cu    0.09967    0.06305   -0.09462
 22 Cu    0.00691   -0.01207    0.00740
 23 Cu   -0.03327    0.01490   -0.00953
 24 Cu   -0.08977   -0.01251    0.01218
 25 Cu    0.02118   -0.03778   -0.03138
 26 Cu    0.01383   -0.01063   -0.01774
 27 Cu   -0.03394    0.04100    0.00935
 28 Cu    0.02769   -0.00055    0.07064
 29 Cu   -0.04830   -0.00210   -0.00969
 30 Cu   -0.00480    0.00284    0.00331
 31 Cu   -0.16760    0.14576    0.09009
 32 Cu   -0.06025   -0.05835    0.06129
 33 Cu    0.00233    0.08285   -0.12653
 34 Cu   -0.01147   -0.02198    0.00589
 35 Cu   -0.05090    0.20578   -0.10519
 36 N     0.01089    0.03654   -0.04866
 37 O     0.11066    0.16742    0.12357
 38 C     0.05455    0.10975    0.06489
 39 N     0.01173   -0.00232    0.03081

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823858    3.162565   17.949630    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419096    2.075733   20.059518    ( 0.0000,  0.0000,  0.0000)
  38 C      2.617466    2.613529   19.026638    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118783    0.628608   17.435902    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:48:26  -4.23   +inf  -146.020126    3      1      
iter:   2  22:49:52  -5.39  -3.63  -146.019107    2      1      
iter:   3  22:51:17  -5.78  -3.93  -146.018516    2      1      
iter:   4  22:52:42  -4.74  -4.07  -146.017319    2      1      
iter:   5  22:54:07  -5.45  -4.48  -146.017329    2      1      
iter:   6  22:55:31  -6.17  -4.58  -146.017338    2      1      
iter:   7  22:56:57  -6.43  -4.78  -146.017338    2      1      
iter:   8  22:58:21  -6.62  -4.76  -146.017347    2      1      
iter:   9  22:59:45  -7.24  -4.97  -146.017346    2      1      
iter:  10  23:01:08  -7.00  -5.00  -146.017327    2      1      
iter:  11  23:02:31  -6.94  -5.26  -146.017325    2      1      
iter:  12  23:03:54  -7.26  -5.19  -146.017327    2      1      
iter:  13  23:05:17  -7.58  -5.45  -146.017329    2      1      

Converged after 13 iterations.

Dipole moment: (-0.427899, -4.982677, -0.551380) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -458.006490
Potential:     +336.894355
External:        +0.000000
XC:             -31.462649
Entropy (-ST):   -0.368458
Local:           +6.741684
--------------------------
Free energy:   -146.201558
Extrapolated:  -146.017329

Fermi level: -5.23471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80241    0.22146
  0   207     -5.67462    0.21952
  0   208     -5.55576    0.21361
  0   209     -5.37822    0.17949

  1   206     -5.55696    0.42741
  1   207     -5.30382    0.29609
  1   208     -5.19533    0.17902
  1   209     -5.03554    0.05337



Forces in eV/Ang:
  0 Cu    0.01329    0.00828    0.07919
  1 Cu   -0.01012   -0.03863   -0.16679
  2 Cu   -0.00056    0.00632    0.01058
  3 Cu   -0.00079   -0.00152   -0.03817
  4 Cu   -0.06336    0.08589   -0.01241
  5 Cu    0.05063   -0.05999   -0.11398
  6 Cu    0.00560   -0.00106    0.00399
  7 Cu   -0.02442   -0.00119    0.01282
  8 Cu    0.05902   -0.09044    0.00408
  9 Cu   -0.12893    0.09236   -0.07923
 10 Cu    0.00098    0.00277   -0.00737
 11 Cu    0.01419   -0.02009    0.00047
 12 Cu    0.07868   -0.00393    0.02314
 13 Cu   -0.00141    0.11498    0.02497
 14 Cu   -0.00617    0.00165    0.01037
 15 Cu    0.02410    0.00969   -0.02353
 16 Cu    0.03905    0.05348    0.04365
 17 Cu    0.03870   -0.01766    0.05774
 18 Cu   -0.00392    0.00665   -0.01296
 19 Cu   -0.00574    0.01823   -0.06264
 20 Cu    0.00748    0.01595    0.05418
 21 Cu    0.09889    0.06289   -0.09347
 22 Cu    0.00676   -0.01297    0.00740
 23 Cu   -0.03143    0.01155   -0.01297
 24 Cu   -0.08989   -0.01249    0.01119
 25 Cu    0.02022   -0.03763   -0.02992
 26 Cu    0.01356   -0.00957   -0.01726
 27 Cu   -0.02970    0.03986    0.00492
 28 Cu    0.02725   -0.00069    0.06907
 29 Cu   -0.04859   -0.00243   -0.00806
 30 Cu   -0.00471    0.00284    0.00393
 31 Cu   -0.16846    0.14649    0.08733
 32 Cu   -0.06060   -0.05873    0.06015
 33 Cu    0.00213    0.08209   -0.12518
 34 Cu   -0.01005   -0.02225    0.00712
 35 Cu   -0.05228    0.21009   -0.10828
 36 N    -0.01662   -0.00416    0.04462
 37 O     0.10880    0.15714    0.14126
 38 C     0.06906    0.15644   -0.03840
 39 N    -0.01049   -0.00276    0.01136

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823557    3.162468   17.950310    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419365    2.075557   20.059403    ( 0.0000,  0.0000,  0.0000)
  38 C      2.617489    2.613424   19.026176    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118623    0.628655   17.435425    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:08:49  -5.23   +inf  -146.017897    2      1      
iter:   2  23:10:14  -6.14  -3.93  -146.017486    2      1      
iter:   3  23:11:39  -6.46  -4.23  -146.017320    2      1      
iter:   4  23:13:04  -6.06  -4.39  -146.017321    2      1      
iter:   5  23:14:29  -6.39  -4.55  -146.017301    2      1      
iter:   6  23:15:54  -7.01  -4.62  -146.017309    2      1      
iter:   7  23:17:19  -7.02  -4.91  -146.017310    2      1      
iter:   8  23:18:42  -6.97  -5.11  -146.017312    2      1      
iter:   9  23:20:05  -7.91  -5.13  -146.017308    2      1      

Converged after 9 iterations.

Dipole moment: (-0.428789, -4.981871, -0.553162) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.954297
Potential:     +336.853727
External:        +0.000000
XC:             -31.478018
Entropy (-ST):   -0.368436
Local:           +6.745498
--------------------------
Free energy:   -146.201526
Extrapolated:  -146.017308

Fermi level: -5.23712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80499    0.22147
  0   207     -5.67706    0.21953
  0   208     -5.55817    0.21361
  0   209     -5.38100    0.17961

  1   206     -5.55947    0.42743
  1   207     -5.30614    0.29601
  1   208     -5.19773    0.17902
  1   209     -5.03804    0.05341



Forces in eV/Ang:
  0 Cu    0.01328    0.00831    0.07774
  1 Cu   -0.00985   -0.03831   -0.16735
  2 Cu   -0.00142    0.00656    0.01158
  3 Cu   -0.00561   -0.00343   -0.03987
  4 Cu   -0.06348    0.08620   -0.01389
  5 Cu    0.05071   -0.05957   -0.11447
  6 Cu    0.00579   -0.00168    0.00458
  7 Cu   -0.02432   -0.00129    0.01331
  8 Cu    0.05935   -0.09067    0.00259
  9 Cu   -0.12841    0.09214   -0.08002
 10 Cu   -0.00021    0.00233   -0.00738
 11 Cu    0.01313   -0.02142    0.00095
 12 Cu    0.07923   -0.00384    0.02153
 13 Cu   -0.00140    0.11495    0.02384
 14 Cu   -0.00653    0.00270    0.01048
 15 Cu    0.02614    0.00751   -0.02506
 16 Cu    0.03938    0.05388    0.04221
 17 Cu    0.03855   -0.01770    0.05697
 18 Cu   -0.00395    0.00639   -0.01168
 19 Cu   -0.00698    0.02181   -0.06580
 20 Cu    0.00765    0.01607    0.05272
 21 Cu    0.09844    0.06260   -0.09413
 22 Cu    0.00741   -0.01362    0.00770
 23 Cu   -0.03109    0.01040   -0.01310
 24 Cu   -0.09044   -0.01260    0.00960
 25 Cu    0.01993   -0.03734   -0.03010
 26 Cu    0.01446   -0.00927   -0.01609
 27 Cu   -0.02725    0.03970    0.00530
 28 Cu    0.02703   -0.00093    0.06752
 29 Cu   -0.04840   -0.00248   -0.00871
 30 Cu   -0.00489    0.00306    0.00578
 31 Cu   -0.16836    0.15000    0.08641
 32 Cu   -0.06107   -0.05910    0.05879
 33 Cu    0.00215    0.08174   -0.12567
 34 Cu   -0.00940   -0.02202    0.00847
 35 Cu   -0.05027    0.20664   -0.10643
 36 N     0.00218    0.03252   -0.03475
 37 O     0.10977    0.16317    0.12691
 38 C     0.05371    0.11713    0.04598
 39 N    -0.00796   -0.00319    0.02206

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823179    3.162365   17.951188    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419762    2.075352   20.059415    ( 0.0000,  0.0000,  0.0000)
  38 C      2.617624    2.613198   19.025836    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118016    0.628654   17.435019    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:23:39  -4.96   +inf  -146.017962    2      1      
iter:   2  23:25:04  -5.94  -3.88  -146.017434    2      1      
iter:   3  23:26:29  -6.30  -4.17  -146.017226    2      1      
iter:   4  23:27:54  -5.38  -4.42  -146.017252    2      1      
iter:   5  23:29:19  -6.16  -4.62  -146.017251    2      1      
iter:   6  23:30:45  -6.37  -4.64  -146.017181    2      1      
iter:   7  23:32:08  -6.41  -4.87  -146.017182    2      1      
iter:   8  23:33:32  -7.24  -4.87  -146.017182    2      1      
iter:   9  23:34:55  -7.43  -5.03  -146.017185    2      1      

Converged after 9 iterations.

Dipole moment: (-0.429585, -4.980813, -0.555488) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.836733
Potential:     +336.757975
External:        +0.000000
XC:             -31.500895
Entropy (-ST):   -0.368413
Local:           +6.746675
--------------------------
Free energy:   -146.201391
Extrapolated:  -146.017185

Fermi level: -5.23981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80808    0.22147
  0   207     -5.67972    0.21952
  0   208     -5.56092    0.21361
  0   209     -5.38406    0.17974

  1   206     -5.56224    0.42744
  1   207     -5.30867    0.29585
  1   208     -5.20052    0.17912
  1   209     -5.04077    0.05343



Forces in eV/Ang:
  0 Cu    0.01314    0.00830    0.07774
  1 Cu   -0.01037   -0.03874   -0.16807
  2 Cu   -0.00038    0.00616    0.01017
  3 Cu   -0.01123   -0.00833   -0.04549
  4 Cu   -0.06324    0.08566   -0.01398
  5 Cu    0.05068   -0.06022   -0.11513
  6 Cu    0.00556   -0.00084    0.00398
  7 Cu   -0.02502   -0.00056    0.01337
  8 Cu    0.05886   -0.09038    0.00254
  9 Cu   -0.12907    0.09256   -0.08013
 10 Cu    0.00108    0.00279   -0.00773
 11 Cu    0.01390   -0.02062    0.00048
 12 Cu    0.07845   -0.00396    0.02168
 13 Cu   -0.00127    0.11499    0.02406
 14 Cu   -0.00601    0.00176    0.01102
 15 Cu    0.02300    0.01020   -0.02266
 16 Cu    0.03885    0.05338    0.04221
 17 Cu    0.03873   -0.01761    0.05674
 18 Cu   -0.00341    0.00658   -0.01192
 19 Cu   -0.00500    0.02157   -0.06596
 20 Cu    0.00750    0.01589    0.05279
 21 Cu    0.09915    0.06304   -0.09460
 22 Cu    0.00645   -0.01274    0.00768
 23 Cu   -0.03147    0.01210   -0.01261
 24 Cu   -0.08948   -0.01251    0.00985
 25 Cu    0.02036   -0.03776   -0.03096
 26 Cu    0.01318   -0.00959   -0.01685
 27 Cu   -0.03040    0.03950    0.00533
 28 Cu    0.02733   -0.00057    0.06764
 29 Cu   -0.04857   -0.00252   -0.00923
 30 Cu   -0.00524    0.00264    0.00505
 31 Cu   -0.17082    0.14880    0.08712
 32 Cu   -0.06045   -0.05856    0.05871
 33 Cu    0.00204    0.08235   -0.12641
 34 Cu   -0.00996   -0.02241    0.00726
 35 Cu   -0.05043    0.20255   -0.10310
 36 N     0.02235    0.06670   -0.11112
 37 O     0.11097    0.16610    0.11531
 38 C     0.03973    0.07763    0.12892
 39 N     0.01588   -0.00186    0.03560

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823402    3.162413   17.950716    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419564    2.075476   20.059430    ( 0.0000,  0.0000,  0.0000)
  38 C      2.617575    2.613283   19.026084    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118215    0.628647   17.435329    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:38:36  -5.30   +inf  -146.017440    2      1      
iter:   2  23:40:01  -6.41  -4.03  -146.017359    2      1      
iter:   3  23:41:26  -5.80  -4.14  -146.017292    2      1      
iter:   4  23:42:51  -7.04  -4.59  -146.017297    2      1      
iter:   5  23:44:17  -6.95  -4.66  -146.017293    2      1      
iter:   6  23:45:42  -6.88  -4.72  -146.017274    2      1      
iter:   7  23:47:08  -7.37  -5.04  -146.017272    2      1      
iter:   8  23:48:33  -6.82  -5.15  -146.017282    2      1      
iter:   9  23:49:58  -7.78  -5.12  -146.017280    2      1      

Converged after 9 iterations.

Dipole moment: (-0.428545, -4.981415, -0.554492) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.868573
Potential:     +336.785766
External:        +0.000000
XC:             -31.491713
Entropy (-ST):   -0.368425
Local:           +6.741451
--------------------------
Free energy:   -146.201493
Extrapolated:  -146.017280

Fermi level: -5.23840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80634    0.22147
  0   207     -5.67832    0.21953
  0   208     -5.55936    0.21360
  0   209     -5.38238    0.17965

  1   206     -5.56075    0.42743
  1   207     -5.30736    0.29595
  1   208     -5.19906    0.17908
  1   209     -5.03937    0.05344



Forces in eV/Ang:
  0 Cu    0.01354    0.00833    0.07767
  1 Cu   -0.00915   -0.03810   -0.16661
  2 Cu   -0.00130    0.00659    0.01240
  3 Cu   -0.00816   -0.00424   -0.04333
  4 Cu   -0.06368    0.08661   -0.01370
  5 Cu    0.05072   -0.05905   -0.11384
  6 Cu    0.00592   -0.00165    0.00450
  7 Cu   -0.02296   -0.00197    0.01332
  8 Cu    0.05973   -0.09088    0.00257
  9 Cu   -0.12805    0.09195   -0.07950
 10 Cu    0.00019    0.00268   -0.00649
 11 Cu    0.01385   -0.02033    0.00086
 12 Cu    0.07967   -0.00383    0.02144
 13 Cu   -0.00173    0.11497    0.02422
 14 Cu   -0.00709    0.00207    0.01018
 15 Cu    0.02320    0.00926   -0.02451
 16 Cu    0.03975    0.05408    0.04218
 17 Cu    0.03852   -0.01795    0.05728
 18 Cu   -0.00479    0.00627   -0.01270
 19 Cu   -0.00773    0.02074   -0.06490
 20 Cu    0.00758    0.01624    0.05265
 21 Cu    0.09778    0.06229   -0.09362
 22 Cu    0.00692   -0.01381    0.00741
 23 Cu   -0.03135    0.00971   -0.01313
 24 Cu   -0.09118   -0.01261    0.00942
 25 Cu    0.01956   -0.03702   -0.02939
 26 Cu    0.01484   -0.00912   -0.01661
 27 Cu   -0.02691    0.04007    0.00536
 28 Cu    0.02684   -0.00109    0.06741
 29 Cu   -0.04842   -0.00236   -0.00806
 30 Cu   -0.00414    0.00319    0.00431
 31 Cu   -0.16856    0.14862    0.08718
 32 Cu   -0.06134   -0.05954    0.05870
 33 Cu    0.00247    0.08123   -0.12505
 34 Cu   -0.00931   -0.02177    0.00845
 35 Cu   -0.05064    0.20595   -0.10466
 36 N     0.01200    0.04922   -0.07511
 37 O     0.10750    0.16915    0.11844
 38 C     0.04627    0.10118    0.08836
 39 N     0.00649   -0.00115    0.02657

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.839501    3.165334   17.916517    ( 0.0000,  0.0000,  0.0000)
  37 O      2.404217    2.084604   20.059167    ( 0.0000,  0.0000,  0.0000)
  38 C      2.613666    2.619844   19.041805    ( 0.0000,  0.0000,  0.0000)
  39 N      1.133870    0.628483   17.456400    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:53:33  -1.90   +inf  -146.375203    4      1      
iter:   2  23:54:58  -2.80  -2.31  -146.071534    3      1      
iter:   3  23:56:24  -3.17  -2.59  -146.004742    3      1      
iter:   4  23:57:49  -3.09  -2.79  -145.961724    3      1      
iter:   5  23:59:14  -3.16  -2.92  -145.953327    3      1      
iter:   6  00:00:39  -3.71  -2.96  -145.938493    3      1      
iter:   7  00:02:04  -4.40  -3.23  -145.937771    2      1      
iter:   8  00:03:29  -5.04  -3.27  -145.937208    2      1      
iter:   9  00:04:54  -3.77  -3.32  -145.935667    3      1      
iter:  10  00:06:20  -4.32  -3.36  -145.933601    3      1      
iter:  11  00:07:45  -5.12  -3.65  -145.933271    2      1      
iter:  12  00:09:10  -4.70  -3.67  -145.932570    2      1      
iter:  13  00:10:35  -4.66  -3.77  -145.932853    3      1      
iter:  14  00:12:00  -5.03  -3.87  -145.933138    2      1      
iter:  15  00:13:26  -5.66  -3.93  -145.932947    2      1      
iter:  16  00:14:51  -5.69  -4.00  -145.932545    2      1      
iter:  17  00:16:16  -5.38  -4.08  -145.932298    2      1      
iter:  18  00:17:42  -5.62  -4.17  -145.932265    2      1      
iter:  19  00:19:07  -5.78  -4.21  -145.932305    2      1      
iter:  20  00:20:33  -6.52  -4.21  -145.932314    2      1      
iter:  21  00:21:58  -6.08  -4.23  -145.932278    2      1      
iter:  22  00:23:24  -6.24  -4.30  -145.932290    2      1      
iter:  23  00:24:48  -6.13  -4.31  -145.932335    2      1      
iter:  24  00:26:11  -6.66  -4.37  -145.932355    2      1      
iter:  25  00:27:34  -6.22  -4.39  -145.932304    2      1      
iter:  26  00:28:57  -6.62  -4.68  -145.932301    2      1      
iter:  27  00:30:20  -7.45  -4.81  -145.932301    2      1      

Converged after 27 iterations.

Dipole moment: (-0.398247, -5.016869, -0.454976) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -461.430892
Potential:     +339.639054
External:        +0.000000
XC:             -30.697698
Entropy (-ST):   -0.369455
Local:           +6.741963
--------------------------
Free energy:   -146.117028
Extrapolated:  -145.932301

Fermi level: -5.12969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.68620    0.22137
  0   207     -5.56769    0.21947
  0   208     -5.45159    0.21368
  0   209     -5.25890    0.17434

  1   206     -5.44886    0.42690
  1   207     -5.20282    0.30004
  1   208     -5.08814    0.17671
  1   209     -4.92843    0.05240



Forces in eV/Ang:
  0 Cu    0.01369    0.00864    0.07606
  1 Cu   -0.01013   -0.03907   -0.16649
  2 Cu    0.00135    0.00684    0.01828
  3 Cu    0.22152    0.12550    0.13106
  4 Cu   -0.06236    0.08561   -0.01515
  5 Cu    0.04910   -0.05954   -0.11483
  6 Cu    0.00475   -0.00150    0.00726
  7 Cu   -0.01786   -0.00603    0.00472
  8 Cu    0.05906   -0.08947    0.00242
  9 Cu   -0.12922    0.09121   -0.08000
 10 Cu    0.00086    0.00219   -0.00097
 11 Cu    0.01845   -0.01029   -0.00236
 12 Cu    0.07818   -0.00318    0.02069
 13 Cu   -0.00089    0.11421    0.02350
 14 Cu   -0.00605   -0.00009    0.00938
 15 Cu    0.01837    0.00040   -0.01764
 16 Cu    0.03958    0.05306    0.04082
 17 Cu    0.03919   -0.01704    0.05724
 18 Cu   -0.00580    0.00654   -0.01534
 19 Cu   -0.01192   -0.05100   -0.00581
 20 Cu    0.00702    0.01533    0.05136
 21 Cu    0.09877    0.06360   -0.09388
 22 Cu    0.00770   -0.01291    0.00673
 23 Cu   -0.03522    0.01031   -0.01804
 24 Cu   -0.08979   -0.01218    0.00873
 25 Cu    0.01955   -0.03772   -0.03143
 26 Cu    0.01225   -0.00892   -0.01538
 27 Cu   -0.02375    0.04158   -0.00195
 28 Cu    0.02604   -0.00131    0.06735
 29 Cu   -0.04826   -0.00176   -0.00912
 30 Cu   -0.00177    0.00408    0.00051
 31 Cu   -0.12495    0.10854    0.06884
 32 Cu   -0.06061   -0.05895    0.05834
 33 Cu    0.00175    0.08166   -0.12599
 34 Cu   -0.00928   -0.02129    0.00978
 35 Cu   -0.08805    0.35842   -0.22041
 36 N    -0.68252   -1.33247    2.75886
 37 O     0.08445   -0.11235    0.94012
 38 C     0.68925    1.62192   -3.39343
 39 N    -0.30832   -0.11472   -0.23857

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823495    3.162691   17.949953    ( 0.0000,  0.0000,  0.0000)
  37 O      2.418758    2.075939   20.059582    ( 0.0000,  0.0000,  0.0000)
  38 C      2.616832    2.613646   19.026035    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118255    0.628068   17.436550    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:33:52  -1.99   +inf  -146.432508    3      1      
iter:   2  00:35:18  -2.90  -2.32  -146.140343    3      1      
iter:   3  00:36:43  -3.28  -2.63  -146.079464    3      1      
iter:   4  00:38:08  -2.93  -2.82  -146.039915    3      1      
iter:   5  00:39:33  -3.36  -2.96  -146.034843    2      1      
iter:   6  00:40:58  -3.76  -2.99  -146.021698    3      1      
iter:   7  00:42:23  -3.78  -3.32  -146.020696    2      1      
iter:   8  00:43:48  -3.87  -3.40  -146.018980    3      1      
iter:   9  00:45:13  -4.52  -3.63  -146.018738    2      1      
iter:  10  00:46:39  -5.18  -3.68  -146.017988    2      1      
iter:  11  00:48:04  -4.78  -3.70  -146.017649    2      1      
iter:  12  00:49:29  -4.99  -3.71  -146.017722    2      1      
iter:  13  00:50:54  -5.37  -3.82  -146.017810    2      1      
iter:  14  00:52:20  -5.86  -3.90  -146.017491    2      1      
iter:  15  00:53:45  -5.10  -4.01  -146.017329    2      1      
iter:  16  00:55:10  -5.58  -4.07  -146.017381    2      1      
iter:  17  00:56:35  -6.34  -4.25  -146.017357    2      1      
iter:  18  00:58:00  -6.49  -4.31  -146.017343    2      1      
iter:  19  00:59:26  -6.66  -4.42  -146.017351    2      1      
iter:  20  01:00:51  -7.35  -4.44  -146.017353    2      1      
iter:  21  01:02:16  -7.44  -4.47  -146.017360    2      1      

Converged after 21 iterations.

Dipole moment: (-0.425788, -4.986897, -0.553549) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1627016.293425)

Kinetic:       -457.816200
Potential:     +336.710271
External:        +0.000000
XC:             -31.482491
Entropy (-ST):   -0.368401
Local:           +6.755260
--------------------------
Free energy:   -146.201561
Extrapolated:  -146.017360

Fermi level: -5.23786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80560    0.22146
  0   207     -5.67776    0.21952
  0   208     -5.55894    0.21361
  0   209     -5.38154    0.17954

  1   206     -5.56017    0.42742
  1   207     -5.30696    0.29608
  1   208     -5.19859    0.17913
  1   209     -5.03854    0.05330



Forces in eV/Ang:
  0 Cu    0.01321    0.00832    0.07653
  1 Cu   -0.01036   -0.03823   -0.16879
  2 Cu   -0.00192    0.00513    0.01331
  3 Cu   -0.01483   -0.00582   -0.04546
  4 Cu   -0.06355    0.08598   -0.01534
  5 Cu    0.05080   -0.05964   -0.11623
  6 Cu    0.00640   -0.00233    0.00269
  7 Cu   -0.02125   -0.00300    0.01594
  8 Cu    0.05913   -0.09065    0.00100
  9 Cu   -0.12844    0.09194   -0.08180
 10 Cu   -0.00188    0.00412   -0.00755
 11 Cu    0.01221   -0.02183    0.00198
 12 Cu    0.07883   -0.00381    0.02001
 13 Cu   -0.00088    0.11522    0.02233
 14 Cu   -0.00899    0.00112    0.01016
 15 Cu    0.02491    0.01072   -0.01912
 16 Cu    0.03895    0.05362    0.04119
 17 Cu    0.03864   -0.01735    0.05547
 18 Cu   -0.00558    0.00564   -0.01287
 19 Cu   -0.00727    0.01905   -0.07025
 20 Cu    0.00793    0.01603    0.05111
 21 Cu    0.09896    0.06259   -0.09573
 22 Cu    0.00729   -0.01370    0.00645
 23 Cu   -0.02992    0.00682   -0.01166
 24 Cu   -0.08996   -0.01272    0.00803
 25 Cu    0.01992   -0.03754   -0.03263
 26 Cu    0.01706   -0.01040   -0.01830
 27 Cu   -0.02355    0.04063    0.00840
 28 Cu    0.02752   -0.00091    0.06611
 29 Cu   -0.04855   -0.00269   -0.00983
 30 Cu   -0.00435    0.00465    0.00201
 31 Cu   -0.17444    0.15757    0.08443
 32 Cu   -0.06109   -0.05854    0.05772
 33 Cu    0.00174    0.08176   -0.12709
 34 Cu   -0.00767   -0.01950    0.00808
 35 Cu   -0.04505    0.19590   -0.10724
 36 N     0.02687    0.03986   -0.12733
 37 O     0.11864    0.19466    0.07398
 38 C     0.04130    0.11001    0.08396
 39 N     0.01763    0.02218    0.03127

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                          
                                          
                                          
                                          
                                          
                                          
                     O                    
                     C                    
                      N                   
          Cu    Cu    Cu                  
            Cu   NCu     Cu               
           Cu    Cu    Cu                 
             Cu    CCu   CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823828    3.162414   17.949092    ( 0.0000,  0.0000,  0.0000)
  37 O      2.418415    2.076201   20.059021    ( 0.0000,  0.0000,  0.0000)
  38 C      2.616498    2.613960   19.025844    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118510    0.628297   17.436762    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.818209    0.000000    0.000000    32     0.2116
  2. axis:    yes   -3.909105    6.770768    0.000000    32     0.2116
  3. axis:    no     0.000000    0.000000   26.383541   144     0.1832

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

Effective grid spacing dv^(1/3) = 0.2116

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:15:43  -4.55   +inf  -146.018456    3      1      
iter:   2  01:17:08  -5.76  -3.99  -146.018042    2      1      
iter:   3  01:18:34  -5.38  -4.09  -146.017371    2      1      
iter:   4  01:19:59  -5.52  -4.53  -146.017299    2      1      
iter:   5  01:21:25  -6.37  -4.74  -146.017300    2      1      
iter:   6  01:22:50  -7.05  -4.77  -146.017299    2      1      
iter:   7  01:24:15  -6.54  -4.79  -146.017287    2      1      
