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

User:   hao@node065.cluster
Date:   Fri Jun  4 23:24:16 2021
Arch:   x86_64
Pid:    32611
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: 87.66 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      2.821931    3.167637   17.945576    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440334    2.415276   20.201040    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623198    2.787877   19.093956    ( 0.0000,  0.0000,  0.0000)
  39 N      1.115808    0.630413   17.439281    ( 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  23:26:29  +1.04   +inf  -179.503265    3      1      
iter:   2  23:28:09  -0.32  -1.21  -175.347567    35     1      
iter:   3  23:29:49  -0.84  -1.22  -159.169259    31     1      
iter:   4  23:31:30  -0.66  -1.34  -148.785620    33     1      
iter:   5  23:33:10  -1.66  -1.53  -150.538562    34     1      
iter:   6  23:34:50  -1.30  -1.52  -147.620790    4      1      
iter:   7  23:36:31  -1.21  -1.68  -146.896153    4      1      
iter:   8  23:38:11  -1.65  -1.88  -146.893576    35     1      
iter:   9  23:39:51  -1.82  -1.89  -146.725722    34     1      
iter:  10  23:41:30  -2.51  -2.13  -146.772045    3      1      
iter:  11  23:43:10  -2.16  -2.16  -146.189834    3      1      
iter:  12  23:44:49  -2.32  -2.34  -146.195641    3      1      
iter:  13  23:46:29  -2.64  -2.46  -146.264042    3      1      
iter:  14  23:48:08  -2.77  -2.51  -146.208284    3      1      
iter:  15  23:49:47  -2.91  -2.71  -146.128016    3      1      
iter:  16  23:51:27  -3.67  -2.81  -146.112191    2      1      
iter:  17  23:53:07  -3.53  -2.82  -146.096385    3      1      
iter:  18  23:54:46  -4.32  -2.91  -146.095339    3      1      
iter:  19  23:56:25  -4.24  -2.92  -146.093602    3      1      
iter:  20  23:58:05  -4.25  -3.02  -146.092109    2      1      
iter:  21  23:59:44  -4.09  -3.08  -146.084401    3      1      
iter:  22  00:01:23  -3.83  -3.26  -146.080391    3      1      
iter:  23  00:03:02  -4.46  -3.47  -146.079676    3      1      
iter:  24  00:04:42  -5.09  -3.58  -146.079717    2      1      
iter:  25  00:06:22  -5.58  -3.60  -146.079677    2      1      
iter:  26  00:08:01  -5.02  -3.65  -146.079936    2      1      
iter:  27  00:09:40  -5.29  -3.76  -146.079818    2      1      
iter:  28  00:11:20  -5.58  -3.91  -146.079777    2      1      
iter:  29  00:13:00  -6.20  -4.01  -146.079779    2      1      
iter:  30  00:14:39  -6.31  -4.03  -146.079725    2      1      
iter:  31  00:16:20  -6.37  -4.12  -146.079711    2      1      
iter:  32  00:18:00  -6.32  -4.15  -146.079724    2      1      
iter:  33  00:19:41  -6.68  -4.25  -146.079727    2      1      
iter:  34  00:21:21  -6.34  -4.31  -146.079681    2      1      
iter:  35  00:23:00  -6.38  -4.40  -146.079672    2      1      
iter:  36  00:24:38  -7.04  -4.48  -146.079674    2      1      
iter:  37  00:26:16  -6.75  -4.56  -146.079697    2      1      
iter:  38  00:27:54  -7.12  -4.69  -146.079695    2      1      
iter:  39  00:29:32  -7.88  -4.75  -146.079689    2      1      

Converged after 39 iterations.

Dipole moment: (-0.432994, -4.993561, -0.573927) |e|*Ang

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

Kinetic:       -457.768581
Potential:     +336.486330
External:        +0.000000
XC:             -31.420706
Entropy (-ST):   -0.368598
Local:           +6.807567
--------------------------
Free energy:   -146.263988
Extrapolated:  -146.079689

Fermi level: -5.25956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82420    0.22144
  0   207     -5.70644    0.21970
  0   208     -5.58109    0.21365
  0   209     -5.40516    0.18021

  1   206     -5.58219    0.42747
  1   207     -5.32859    0.29601
  1   208     -5.22003    0.17886
  1   209     -5.06085    0.05358



Forces in eV/Ang:
  0 Cu    0.01347    0.00828    0.07776
  1 Cu   -0.01011   -0.03861   -0.16816
  2 Cu   -0.00016    0.00667    0.01136
  3 Cu    0.00759    0.00281   -0.03413
  4 Cu   -0.06344    0.08622   -0.01378
  5 Cu    0.05055   -0.05912   -0.11625
  6 Cu    0.00643   -0.00103    0.00740
  7 Cu   -0.02518   -0.00242    0.01317
  8 Cu    0.05928   -0.09050    0.00202
  9 Cu   -0.12825    0.09204   -0.08142
 10 Cu   -0.00019    0.00259   -0.00596
 11 Cu    0.01441   -0.01940   -0.00161
 12 Cu    0.07861   -0.00436    0.02088
 13 Cu   -0.00104    0.11452    0.02284
 14 Cu   -0.00590    0.00339    0.01332
 15 Cu   -0.01300    0.03535    0.00984
 16 Cu    0.03899    0.05347    0.04183
 17 Cu    0.03854   -0.01784    0.05520
 18 Cu   -0.00347    0.00602   -0.01227
 19 Cu    0.01429    0.00282   -0.00515
 20 Cu    0.00759    0.01638    0.05259
 21 Cu    0.09840    0.06325   -0.09761
 22 Cu    0.00778   -0.01379    0.01009
 23 Cu   -0.03322    0.01432   -0.01739
 24 Cu   -0.08998   -0.01307    0.00966
 25 Cu    0.01967   -0.03820   -0.03213
 26 Cu    0.01228   -0.00905   -0.01259
 27 Cu   -0.03134    0.04216    0.00296
 28 Cu    0.02751   -0.00036    0.06686
 29 Cu   -0.04833   -0.00235   -0.01107
 30 Cu   -0.00563    0.00193    0.00466
 31 Cu   -0.19235    0.14171    0.13486
 32 Cu   -0.06085   -0.05872    0.05785
 33 Cu    0.00181    0.08231   -0.12701
 34 Cu   -0.01034   -0.02344    0.00843
 35 Cu   -0.05401    0.25432   -0.16079
 36 N    -0.02876   -0.04327    0.03821
 37 O     0.00573    0.16687    0.00252
 38 C     0.00133    0.09389    0.03256
 39 N     0.08805   -0.02127   -0.00481

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      2.821547    3.166999   17.946145    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440333    2.415477   20.200165    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623238    2.788108   19.093989    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117080    0.630099   17.439194    ( 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  01:09:27  -4.72   +inf  -146.080972    3      1      
iter:   2  01:11:06  -5.70  -3.72  -146.080177    2      1      
iter:   3  01:12:45  -6.11  -4.00  -146.079877    2      1      
iter:   4  01:14:24  -5.30  -4.16  -146.079913    3      1      
iter:   5  01:16:04  -5.93  -4.35  -146.079913    2      1      
iter:   6  01:17:43  -6.20  -4.38  -146.079799    2      1      
iter:   7  01:19:23  -6.67  -4.71  -146.079798    2      1      
iter:   8  01:21:03  -6.68  -4.72  -146.079776    2      1      
iter:   9  01:22:43  -7.10  -4.96  -146.079776    2      1      
iter:  10  01:24:20  -7.45  -4.98  -146.079793    2      1      

Converged after 10 iterations.

Dipole moment: (-0.431387, -4.995797, -0.574815) |e|*Ang

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

Kinetic:       -458.245578
Potential:     +336.947308
External:        +0.000000
XC:             -31.415491
Entropy (-ST):   -0.368637
Local:           +6.818286
--------------------------
Free energy:   -146.264112
Extrapolated:  -146.079793

Fermi level: -5.25995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82449    0.22144
  0   207     -5.70688    0.21971
  0   208     -5.58117    0.21362
  0   209     -5.40538    0.18015

  1   206     -5.58248    0.42746
  1   207     -5.32913    0.29617
  1   208     -5.22026    0.17870
  1   209     -5.06125    0.05359



Forces in eV/Ang:
  0 Cu    0.01330    0.00826    0.08035
  1 Cu   -0.00989   -0.03838   -0.16611
  2 Cu   -0.00159    0.00675    0.01057
  3 Cu    0.01276    0.00677   -0.02827
  4 Cu   -0.06338    0.08591   -0.01106
  5 Cu    0.05080   -0.05934   -0.11379
  6 Cu    0.00618   -0.00118    0.00420
  7 Cu   -0.02433   -0.00177    0.01401
  8 Cu    0.05878   -0.09048    0.00485
  9 Cu   -0.12872    0.09206   -0.07876
 10 Cu    0.00035    0.00173   -0.00738
 11 Cu    0.01383   -0.01959   -0.00043
 12 Cu    0.07853   -0.00404    0.02371
 13 Cu   -0.00129    0.11521    0.02555
 14 Cu   -0.00566    0.00324    0.01179
 15 Cu   -0.00492    0.03067    0.00391
 16 Cu    0.03913    0.05355    0.04474
 17 Cu    0.03880   -0.01796    0.05749
 18 Cu   -0.00452    0.00616   -0.01427
 19 Cu    0.01310    0.00375   -0.00561
 20 Cu    0.00793    0.01624    0.05522
 21 Cu    0.09869    0.06295   -0.09404
 22 Cu    0.00763   -0.01463    0.00690
 23 Cu   -0.03459    0.01253   -0.01634
 24 Cu   -0.08970   -0.01299    0.01216
 25 Cu    0.01959   -0.03799   -0.02890
 26 Cu    0.01346   -0.00844   -0.01532
 27 Cu   -0.03022    0.04315    0.00377
 28 Cu    0.02724   -0.00020    0.06991
 29 Cu   -0.04899   -0.00237   -0.00795
 30 Cu   -0.00426    0.00153    0.00287
 31 Cu   -0.19302    0.14444    0.13627
 32 Cu   -0.06076   -0.05879    0.06050
 33 Cu    0.00195    0.08188   -0.12477
 34 Cu   -0.01047   -0.02224    0.00659
 35 Cu   -0.05188    0.24926   -0.15604
 36 N    -0.00448   -0.00765   -0.02370
 37 O    -0.00502    0.14746    0.07081
 38 C    -0.00255    0.08902    0.03282
 39 N     0.05452   -0.01956   -0.00593

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      2.821306    3.166552   17.946256    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440227    2.415491   20.199722    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623250    2.788320   19.094022    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118321    0.629729   17.439077    ( 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  01:36:41  -5.04   +inf  -146.080348    3      1      
iter:   2  01:38:21  -6.10  -3.98  -146.080058    2      1      
iter:   3  01:40:01  -6.26  -4.10  -146.079841    2      1      
iter:   4  01:41:41  -6.07  -4.31  -146.079810    2      1      
iter:   5  01:43:21  -6.34  -4.60  -146.079799    2      1      
iter:   6  01:45:02  -6.55  -4.67  -146.079799    2      1      
iter:   7  01:46:42  -7.14  -4.92  -146.079797    2      1      
iter:   8  01:48:22  -6.90  -5.00  -146.079796    2      1      
iter:   9  01:50:02  -7.83  -5.18  -146.079796    2      1      

Converged after 9 iterations.

Dipole moment: (-0.429124, -4.999196, -0.573763) |e|*Ang

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

Kinetic:       -458.138057
Potential:     +336.865787
External:        +0.000000
XC:             -31.434886
Entropy (-ST):   -0.368637
Local:           +6.811678
--------------------------
Free energy:   -146.264115
Extrapolated:  -146.079796

Fermi level: -5.25941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82381    0.22144
  0   207     -5.70632    0.21970
  0   208     -5.58091    0.21364
  0   209     -5.40508    0.18023

  1   206     -5.58212    0.42749
  1   207     -5.32862    0.29620
  1   208     -5.21947    0.17843
  1   209     -5.06073    0.05360



Forces in eV/Ang:
  0 Cu    0.01340    0.00829    0.07824
  1 Cu   -0.00981   -0.03850   -0.16692
  2 Cu   -0.00130    0.00658    0.01089
  3 Cu    0.02013    0.01102   -0.02265
  4 Cu   -0.06339    0.08603   -0.01322
  5 Cu    0.05062   -0.05906   -0.11470
  6 Cu    0.00661   -0.00105    0.00451
  7 Cu   -0.02470   -0.00221    0.01383
  8 Cu    0.05892   -0.09053    0.00271
  9 Cu   -0.12849    0.09198   -0.07963
 10 Cu    0.00057    0.00211   -0.00692
 11 Cu    0.01273   -0.01934   -0.00021
 12 Cu    0.07857   -0.00411    0.02169
 13 Cu   -0.00117    0.11496    0.02471
 14 Cu   -0.00567    0.00305    0.01279
 15 Cu    0.00203    0.02904    0.00100
 16 Cu    0.03907    0.05352    0.04265
 17 Cu    0.03871   -0.01793    0.05660
 18 Cu   -0.00449    0.00614   -0.01367
 19 Cu    0.01423    0.00169   -0.00339
 20 Cu    0.00780    0.01625    0.05323
 21 Cu    0.09844    0.06306   -0.09485
 22 Cu    0.00764   -0.01442    0.00723
 23 Cu   -0.03308    0.01253   -0.01602
 24 Cu   -0.08985   -0.01298    0.01017
 25 Cu    0.01943   -0.03800   -0.02988
 26 Cu    0.01334   -0.00900   -0.01511
 27 Cu   -0.03024    0.04287    0.00418
 28 Cu    0.02732   -0.00021    0.06775
 29 Cu   -0.04873   -0.00232   -0.00889
 30 Cu   -0.00472    0.00155    0.00342
 31 Cu   -0.19454    0.14407    0.13704
 32 Cu   -0.06076   -0.05879    0.05854
 33 Cu    0.00195    0.08197   -0.12560
 34 Cu   -0.01066   -0.02205    0.00720
 35 Cu   -0.05159    0.24732   -0.15411
 36 N     0.00404    0.01186   -0.05730
 37 O    -0.01057    0.13596    0.11476
 38 C    -0.00161    0.08936    0.01675
 39 N     0.01597   -0.01307   -0.01396

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      2.821311    3.166548   17.945586    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439985    2.415184   20.200195    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623243    2.788475   19.093853    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118918    0.629440   17.438855    ( 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  02:01:16  -5.14   +inf  -146.080086    3      1      
iter:   2  02:02:50  -6.13  -3.97  -146.080071    2      1      
iter:   3  02:04:28  -6.51  -4.10  -146.080049    2      1      
iter:   4  02:06:08  -5.88  -4.24  -146.079871    3      1      
iter:   5  02:07:48  -6.26  -4.43  -146.079840    2      1      
iter:   6  02:09:28  -6.79  -4.48  -146.079832    2      1      
iter:   7  02:11:08  -6.71  -4.81  -146.079852    2      1      
iter:   8  02:12:48  -7.35  -5.00  -146.079855    2      1      
iter:   9  02:14:28  -7.31  -5.00  -146.079835    2      1      
iter:  10  02:16:05  -7.64  -5.26  -146.079831    2      1      

Converged after 10 iterations.

Dipole moment: (-0.427397, -5.001523, -0.573989) |e|*Ang

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

Kinetic:       -458.201201
Potential:     +336.921566
External:        +0.000000
XC:             -31.414511
Entropy (-ST):   -0.368631
Local:           +6.798630
--------------------------
Free energy:   -146.264147
Extrapolated:  -146.079831

Fermi level: -5.25947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82376    0.22144
  0   207     -5.70641    0.21971
  0   208     -5.58097    0.21364
  0   209     -5.40509    0.18021

  1   206     -5.58221    0.42749
  1   207     -5.32875    0.29626
  1   208     -5.21946    0.17834
  1   209     -5.06076    0.05358



Forces in eV/Ang:
  0 Cu    0.01339    0.00824    0.07877
  1 Cu   -0.00980   -0.03846   -0.16663
  2 Cu   -0.00165    0.00663    0.01044
  3 Cu    0.02167    0.01238   -0.02032
  4 Cu   -0.06347    0.08603   -0.01264
  5 Cu    0.05067   -0.05913   -0.11454
  6 Cu    0.00644   -0.00113    0.00430
  7 Cu   -0.02468   -0.00204    0.01569
  8 Cu    0.05878   -0.09058    0.00315
  9 Cu   -0.12858    0.09200   -0.07956
 10 Cu    0.00060    0.00194   -0.00718
 11 Cu    0.01199   -0.01985    0.00160
 12 Cu    0.07853   -0.00401    0.02218
 13 Cu   -0.00124    0.11504    0.02486
 14 Cu   -0.00568    0.00314    0.01243
 15 Cu    0.00786    0.02747   -0.00064
 16 Cu    0.03910    0.05351    0.04315
 17 Cu    0.03876   -0.01799    0.05677
 18 Cu   -0.00466    0.00594   -0.01420
 19 Cu    0.01347    0.00136   -0.00210
 20 Cu    0.00796    0.01624    0.05366
 21 Cu    0.09847    0.06304   -0.09461
 22 Cu    0.00746   -0.01451    0.00723
 23 Cu   -0.03252    0.01165   -0.01427
 24 Cu   -0.08983   -0.01304    0.01060
 25 Cu    0.01945   -0.03799   -0.02994
 26 Cu    0.01364   -0.00886   -0.01595
 27 Cu   -0.03036    0.04314    0.00561
 28 Cu    0.02738   -0.00020    0.06823
 29 Cu   -0.04882   -0.00231   -0.00848
 30 Cu   -0.00440    0.00154    0.00303
 31 Cu   -0.19283    0.14330    0.13625
 32 Cu   -0.06079   -0.05872    0.05905
 33 Cu    0.00202    0.08193   -0.12539
 34 Cu   -0.01046   -0.02181    0.00637
 35 Cu   -0.05167    0.24989   -0.15635
 36 N    -0.00818    0.00209   -0.02413
 37 O     0.00130    0.15698    0.05799
 38 C    -0.00418    0.08031    0.03597
 39 N    -0.01091   -0.00207   -0.01095

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      2.821047    3.166319   17.944399    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439560    2.414814   20.200323    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623164    2.788740   19.093792    ( 0.0000,  0.0000,  0.0000)
  39 N      1.120012    0.628861   17.438278    ( 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  02:20:14  -4.88   +inf  -146.080066    3      1      
iter:   2  02:21:54  -5.83  -3.98  -146.080063    2      1      
iter:   3  02:23:34  -6.46  -4.12  -146.080041    2      1      
iter:   4  02:25:14  -5.62  -4.19  -146.079773    3      1      
iter:   5  02:26:55  -6.28  -4.38  -146.079765    2      1      
iter:   6  02:28:35  -6.55  -4.48  -146.079769    2      1      
iter:   7  02:30:15  -6.76  -4.73  -146.079765    2      1      
iter:   8  02:31:55  -7.23  -4.89  -146.079784    2      1      
iter:   9  02:33:35  -7.98  -5.01  -146.079785    2      1      

Converged after 9 iterations.

Dipole moment: (-0.424014, -5.006527, -0.572724) |e|*Ang

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

Kinetic:       -458.369911
Potential:     +337.063390
External:        +0.000000
XC:             -31.386247
Entropy (-ST):   -0.368571
Local:           +6.797267
--------------------------
Free energy:   -146.264071
Extrapolated:  -146.079785

Fermi level: -5.25784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82191    0.22144
  0   207     -5.70467    0.21970
  0   208     -5.57949    0.21366
  0   209     -5.40346    0.18021

  1   206     -5.58068    0.42751
  1   207     -5.32721    0.29636
  1   208     -5.21758    0.17808
  1   209     -5.05907    0.05356



Forces in eV/Ang:
  0 Cu    0.01342    0.00822    0.07966
  1 Cu   -0.00981   -0.03853   -0.16613
  2 Cu   -0.00128    0.00621    0.00902
  3 Cu    0.02390    0.01435   -0.01789
  4 Cu   -0.06348    0.08614   -0.01176
  5 Cu    0.05070   -0.05922   -0.11420
  6 Cu    0.00678   -0.00114    0.00288
  7 Cu   -0.02498   -0.00225    0.01605
  8 Cu    0.05875   -0.09068    0.00402
  9 Cu   -0.12878    0.09209   -0.07902
 10 Cu    0.00056    0.00235   -0.00884
 11 Cu    0.01239   -0.01918    0.00245
 12 Cu    0.07848   -0.00408    0.02321
 13 Cu   -0.00146    0.11503    0.02544
 14 Cu   -0.00603    0.00236    0.01031
 15 Cu    0.01570    0.02391   -0.00414
 16 Cu    0.03905    0.05354    0.04407
 17 Cu    0.03863   -0.01812    0.05728
 18 Cu   -0.00509    0.00583   -0.01626
 19 Cu    0.01283    0.00014   -0.00093
 20 Cu    0.00787    0.01616    0.05452
 21 Cu    0.09848    0.06304   -0.09419
 22 Cu    0.00716   -0.01425    0.00528
 23 Cu   -0.03276    0.01171   -0.01332
 24 Cu   -0.08981   -0.01302    0.01145
 25 Cu    0.01967   -0.03802   -0.02936
 26 Cu    0.01375   -0.00919   -0.01715
 27 Cu   -0.02969    0.04339    0.00669
 28 Cu    0.02746    0.00000    0.06912
 29 Cu   -0.04875   -0.00218   -0.00817
 30 Cu   -0.00423    0.00192    0.00060
 31 Cu   -0.19086    0.14133    0.13534
 32 Cu   -0.06068   -0.05878    0.05986
 33 Cu    0.00218    0.08216   -0.12491
 34 Cu   -0.01014   -0.02145    0.00549
 35 Cu   -0.05298    0.25492   -0.16051
 36 N    -0.02493   -0.00730    0.03415
 37 O     0.00850    0.17365    0.01448
 38 C    -0.00616    0.08020    0.01768
 39 N    -0.02283    0.00037   -0.01071

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      2.820819    3.166217   17.944472    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439497    2.414875   20.200024    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623105    2.788805   19.093623    ( 0.0000,  0.0000,  0.0000)
  39 N      1.120041    0.628747   17.438078    ( 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  02:44:07  -5.37   +inf  -146.080264    3      1      
iter:   2  02:45:46  -6.49  -3.98  -146.079879    2      1      
iter:   3  02:47:26  -6.75  -4.30  -146.079764    2      1      
iter:   4  02:49:05  -5.95  -4.43  -146.079795    2      1      
iter:   5  02:50:45  -6.73  -4.86  -146.079793    2      1      
iter:   6  02:52:24  -7.47  -4.93  -146.079790    2      1      

Converged after 6 iterations.

Dipole moment: (-0.423715, -5.007383, -0.573526) |e|*Ang

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

Kinetic:       -458.272064
Potential:     +336.966441
External:        +0.000000
XC:             -31.402574
Entropy (-ST):   -0.368585
Local:           +6.812699
--------------------------
Free energy:   -146.264083
Extrapolated:  -146.079790

Fermi level: -5.25901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82294    0.22143
  0   207     -5.70588    0.21970
  0   208     -5.58076    0.21366
  0   209     -5.40457    0.18019

  1   206     -5.58187    0.42751
  1   207     -5.32836    0.29633
  1   208     -5.21875    0.17809
  1   209     -5.06023    0.05355



Forces in eV/Ang:
  0 Cu    0.01333    0.00825    0.07860
  1 Cu   -0.00988   -0.03848   -0.16698
  2 Cu   -0.00106    0.00657    0.01088
  3 Cu    0.02395    0.01388   -0.02141
  4 Cu   -0.06339    0.08606   -0.01280
  5 Cu    0.05060   -0.05921   -0.11480
  6 Cu    0.00640   -0.00105    0.00458
  7 Cu   -0.02421   -0.00228    0.01201
  8 Cu    0.05885   -0.09059    0.00305
  9 Cu   -0.12865    0.09200   -0.07974
 10 Cu    0.00060    0.00209   -0.00669
 11 Cu    0.01285   -0.01818   -0.00133
 12 Cu    0.07854   -0.00404    0.02209
 13 Cu   -0.00124    0.11505    0.02454
 14 Cu   -0.00580    0.00292    0.01261
 15 Cu    0.01734    0.02204   -0.01013
 16 Cu    0.03909    0.05356    0.04300
 17 Cu    0.03872   -0.01799    0.05651
 18 Cu   -0.00461    0.00590   -0.01428
 19 Cu    0.01313   -0.00017   -0.00333
 20 Cu    0.00780    0.01614    0.05363
 21 Cu    0.09851    0.06308   -0.09496
 22 Cu    0.00729   -0.01436    0.00753
 23 Cu   -0.03354    0.01256   -0.01753
 24 Cu   -0.08977   -0.01295    0.01056
 25 Cu    0.01953   -0.03795   -0.02993
 26 Cu    0.01318   -0.00869   -0.01527
 27 Cu   -0.03046    0.04297    0.00226
 28 Cu    0.02730   -0.00016    0.06821
 29 Cu   -0.04869   -0.00229   -0.00896
 30 Cu   -0.00443    0.00148    0.00300
 31 Cu   -0.19192    0.14176    0.13356
 32 Cu   -0.06070   -0.05880    0.05895
 33 Cu    0.00202    0.08202   -0.12574
 34 Cu   -0.01034   -0.02208    0.00666
 35 Cu   -0.05268    0.25452   -0.16035
 36 N    -0.02118   -0.00388    0.03557
 37 O     0.01093    0.17538    0.01223
 38 C    -0.01089    0.07215    0.03132
 39 N    -0.04161    0.00975   -0.01197

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      2.820571    3.166254   17.945281    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439639    2.415223   20.199405    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622960    2.788670   19.093435    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119068    0.628998   17.437971    ( 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  03:04:45  -5.01   +inf  -146.080785    3      1      
iter:   2  03:06:25  -5.89  -3.75  -146.080020    2      1      
iter:   3  03:08:05  -6.29  -4.08  -146.079812    2      1      
iter:   4  03:09:44  -5.84  -4.28  -146.079861    3      1      
iter:   5  03:11:24  -6.37  -4.49  -146.079847    2      1      
iter:   6  03:13:04  -6.70  -4.51  -146.079826    2      1      
iter:   7  03:14:43  -6.92  -4.83  -146.079833    2      1      
iter:   8  03:16:23  -7.11  -4.88  -146.079815    2      1      
iter:   9  03:18:02  -7.69  -5.08  -146.079813    2      1      

Converged after 9 iterations.

Dipole moment: (-0.425681, -5.005325, -0.573957) |e|*Ang

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

Kinetic:       -458.188560
Potential:     +336.904106
External:        +0.000000
XC:             -31.428670
Entropy (-ST):   -0.368592
Local:           +6.817607
--------------------------
Free energy:   -146.264109
Extrapolated:  -146.079813

Fermi level: -5.25946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82371    0.22144
  0   207     -5.70644    0.21971
  0   208     -5.58103    0.21365
  0   209     -5.40511    0.18022

  1   206     -5.58227    0.42750
  1   207     -5.32873    0.29625
  1   208     -5.21940    0.17829
  1   209     -5.06068    0.05355



Forces in eV/Ang:
  0 Cu    0.01326    0.00823    0.07850
  1 Cu   -0.01004   -0.03840   -0.16703
  2 Cu   -0.00208    0.00717    0.01095
  3 Cu    0.01400    0.00846   -0.02617
  4 Cu   -0.06344    0.08605   -0.01299
  5 Cu    0.05062   -0.05918   -0.11462
  6 Cu    0.00639   -0.00147    0.00496
  7 Cu   -0.02533   -0.00149    0.01445
  8 Cu    0.05891   -0.09057    0.00289
  9 Cu   -0.12845    0.09194   -0.07978
 10 Cu    0.00006    0.00150   -0.00721
 11 Cu    0.01323   -0.02042    0.00035
 12 Cu    0.07860   -0.00407    0.02173
 13 Cu   -0.00098    0.11499    0.02448
 14 Cu   -0.00534    0.00381    0.01282
 15 Cu    0.01518    0.02279   -0.00634
 16 Cu    0.03907    0.05364    0.04283
 17 Cu    0.03871   -0.01779    0.05667
 18 Cu   -0.00446    0.00636   -0.01324
 19 Cu    0.01282    0.00370   -0.00612
 20 Cu    0.00792    0.01619    0.05346
 21 Cu    0.09855    0.06303   -0.09492
 22 Cu    0.00832   -0.01477    0.00828
 23 Cu   -0.03351    0.01244   -0.01572
 24 Cu   -0.08975   -0.01301    0.01038
 25 Cu    0.01943   -0.03792   -0.02983
 26 Cu    0.01352   -0.00860   -0.01459
 27 Cu   -0.03031    0.04293    0.00455
 28 Cu    0.02735   -0.00026    0.06799
 29 Cu   -0.04867   -0.00243   -0.00884
 30 Cu   -0.00462    0.00132    0.00436
 31 Cu   -0.19175    0.14401    0.13510
 32 Cu   -0.06084   -0.05873    0.05883
 33 Cu    0.00184    0.08192   -0.12557
 34 Cu   -0.01088   -0.02226    0.00695
 35 Cu   -0.05144    0.25075   -0.15696
 36 N     0.00578    0.01546   -0.04417
 37 O     0.00261    0.15415    0.07085
 38 C    -0.01229    0.06757    0.04909
 39 N    -0.02070    0.01240    0.00113

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      2.820599    3.166393   17.944878    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439609    2.415218   20.199383    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622811    2.788520   19.093601    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118764    0.629129   17.437939    ( 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  03:23:50  -5.36   +inf  -146.080012    2      1      
iter:   2  03:25:30  -6.48  -4.13  -146.080003    2      1      
iter:   3  03:27:09  -6.86  -4.34  -146.079973    2      1      
iter:   4  03:28:49  -5.75  -4.43  -146.079807    2      1      
iter:   5  03:30:28  -6.63  -4.76  -146.079812    2      1      
iter:   6  03:32:08  -6.74  -4.81  -146.079838    2      1      
iter:   7  03:33:47  -7.52  -5.01  -146.079825    2      1      

Converged after 7 iterations.

Dipole moment: (-0.425844, -5.004233, -0.572098) |e|*Ang

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

Kinetic:       -458.235579
Potential:     +336.955786
External:        +0.000000
XC:             -31.420061
Entropy (-ST):   -0.368570
Local:           +6.804314
--------------------------
Free energy:   -146.264110
Extrapolated:  -146.079825

Fermi level: -5.25708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82131    0.22144
  0   207     -5.70398    0.21970
  0   208     -5.57865    0.21365
  0   209     -5.40271    0.18021

  1   206     -5.57984    0.42749
  1   207     -5.32634    0.29624
  1   208     -5.21705    0.17833
  1   209     -5.05829    0.05355



Forces in eV/Ang:
  0 Cu    0.01342    0.00820    0.07981
  1 Cu   -0.00981   -0.03855   -0.16628
  2 Cu   -0.00149    0.00652    0.00945
  3 Cu    0.01358    0.00808   -0.02682
  4 Cu   -0.06349    0.08610   -0.01157
  5 Cu    0.05064   -0.05915   -0.11411
  6 Cu    0.00649   -0.00100    0.00339
  7 Cu   -0.02479   -0.00194    0.01550
  8 Cu    0.05884   -0.09060    0.00417
  9 Cu   -0.12862    0.09208   -0.07907
 10 Cu    0.00064    0.00211   -0.00828
 11 Cu    0.01252   -0.02007    0.00133
 12 Cu    0.07852   -0.00408    0.02320
 13 Cu   -0.00133    0.11493    0.02527
 14 Cu   -0.00576    0.00267    0.01124
 15 Cu    0.01190    0.02534   -0.00346
 16 Cu    0.03910    0.05354    0.04415
 17 Cu    0.03872   -0.01804    0.05717
 18 Cu   -0.00491    0.00613   -0.01557
 19 Cu    0.01352    0.00369   -0.00448
 20 Cu    0.00787    0.01623    0.05471
 21 Cu    0.09838    0.06309   -0.09432
 22 Cu    0.00724   -0.01433    0.00652
 23 Cu   -0.03321    0.01218   -0.01441
 24 Cu   -0.08985   -0.01302    0.01163
 25 Cu    0.01954   -0.03800   -0.02935
 26 Cu    0.01355   -0.00897   -0.01676
 27 Cu   -0.03081    0.04328    0.00559
 28 Cu    0.02741   -0.00015    0.06925
 29 Cu   -0.04874   -0.00226   -0.00818
 30 Cu   -0.00420    0.00165    0.00178
 31 Cu   -0.19229    0.14333    0.13517
 32 Cu   -0.06074   -0.05876    0.06001
 33 Cu    0.00213    0.08203   -0.12501
 34 Cu   -0.01048   -0.02178    0.00531
 35 Cu   -0.05174    0.25146   -0.15797
 36 N    -0.00331    0.00393   -0.02635
 37 O    -0.00114    0.14802    0.08615
 38 C    -0.00222    0.08839   -0.00840
 39 N    -0.00521    0.00968    0.00923

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      2.820454    3.166466   17.943528    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439289    2.414931   20.199695    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622544    2.788582   19.093052    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118787    0.629231   17.437840    ( 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  03:43:16  -4.94   +inf  -146.080004    3      1      
iter:   2  03:44:55  -5.86  -3.91  -146.080020    2      1      
iter:   3  03:46:34  -6.45  -4.13  -146.080037    2      1      
iter:   4  03:48:14  -5.68  -4.30  -146.079784    3      1      
iter:   5  03:49:54  -6.25  -4.47  -146.079778    2      1      
iter:   6  03:51:33  -6.70  -4.47  -146.079781    2      1      
iter:   7  03:53:13  -6.82  -4.79  -146.079771    2      1      
iter:   8  03:54:47  -6.84  -4.79  -146.079787    2      1      
iter:   9  03:56:26  -7.24  -4.95  -146.079793    2      1      
iter:  10  03:58:06  -7.48  -5.03  -146.079779    2      1      

Converged after 10 iterations.

Dipole moment: (-0.426047, -5.003411, -0.571193) |e|*Ang

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

Kinetic:       -458.314481
Potential:     +337.016473
External:        +0.000000
XC:             -31.392300
Entropy (-ST):   -0.368544
Local:           +6.794801
--------------------------
Free energy:   -146.264051
Extrapolated:  -146.079779

Fermi level: -5.25649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82060    0.22144
  0   207     -5.70339    0.21970
  0   208     -5.57824    0.21366
  0   209     -5.40215    0.18022

  1   206     -5.57932    0.42751
  1   207     -5.32572    0.29621
  1   208     -5.21647    0.17834
  1   209     -5.05764    0.05352



Forces in eV/Ang:
  0 Cu    0.01340    0.00821    0.07866
  1 Cu   -0.00985   -0.03856   -0.16681
  2 Cu   -0.00159    0.00667    0.00979
  3 Cu    0.01416    0.00793   -0.02650
  4 Cu   -0.06347    0.08610   -0.01268
  5 Cu    0.05053   -0.05913   -0.11471
  6 Cu    0.00653   -0.00110    0.00381
  7 Cu   -0.02501   -0.00196    0.01577
  8 Cu    0.05886   -0.09059    0.00308
  9 Cu   -0.12860    0.09200   -0.07965
 10 Cu    0.00063    0.00200   -0.00777
 11 Cu    0.01270   -0.01955    0.00175
 12 Cu    0.07854   -0.00409    0.02212
 13 Cu   -0.00125    0.11495    0.02467
 14 Cu   -0.00576    0.00264    0.01134
 15 Cu    0.01137    0.02530   -0.00258
 16 Cu    0.03910    0.05354    0.04309
 17 Cu    0.03876   -0.01804    0.05663
 18 Cu   -0.00511    0.00602   -0.01562
 19 Cu    0.01252    0.00374   -0.00492
 20 Cu    0.00785    0.01622    0.05361
 21 Cu    0.09836    0.06313   -0.09483
 22 Cu    0.00727   -0.01439    0.00676
 23 Cu   -0.03360    0.01234   -0.01419
 24 Cu   -0.08985   -0.01302    0.01052
 25 Cu    0.01951   -0.03796   -0.03001
 26 Cu    0.01367   -0.00894   -0.01651
 27 Cu   -0.03065    0.04338    0.00592
 28 Cu    0.02740   -0.00018    0.06823
 29 Cu   -0.04865   -0.00226   -0.00873
 30 Cu   -0.00403    0.00171    0.00181
 31 Cu   -0.18989    0.14094    0.13370
 32 Cu   -0.06075   -0.05875    0.05897
 33 Cu    0.00213    0.08203   -0.12560
 34 Cu   -0.01039   -0.02169    0.00576
 35 Cu   -0.05286    0.25909   -0.16459
 36 N    -0.02493   -0.01867    0.05435
 37 O     0.00913    0.16943    0.02516
 38 C    -0.00221    0.08827   -0.00500
 39 N    -0.00072    0.00409    0.01052

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      2.820399    3.166402   17.944073    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439394    2.415085   20.199421    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622551    2.788540   19.093118    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118646    0.629274   17.437905    ( 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  04:04:04  -5.46   +inf  -146.080388    3      1      
iter:   2  04:05:44  -6.32  -3.89  -146.079911    2      1      
iter:   3  04:07:24  -6.71  -4.26  -146.079793    2      1      
iter:   4  04:09:05  -6.19  -4.50  -146.079843    2      1      
iter:   5  04:10:45  -6.88  -4.82  -146.079835    2      1      
iter:   6  04:12:25  -7.04  -4.83  -146.079814    2      1      
iter:   7  04:14:05  -7.43  -4.93  -146.079823    2      1      

Converged after 7 iterations.

Dipole moment: (-0.426707, -5.002983, -0.572268) |e|*Ang

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

Kinetic:       -458.166507
Potential:     +336.873272
External:        +0.000000
XC:             -31.417498
Entropy (-ST):   -0.368537
Local:           +6.815179
--------------------------
Free energy:   -146.264092
Extrapolated:  -146.079823

Fermi level: -5.25704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82113    0.22144
  0   207     -5.70397    0.21971
  0   208     -5.57876    0.21366
  0   209     -5.40268    0.18022

  1   206     -5.57982    0.42750
  1   207     -5.32633    0.29627
  1   208     -5.21703    0.17835
  1   209     -5.05816    0.05350



Forces in eV/Ang:
  0 Cu    0.01333    0.00827    0.08011
  1 Cu   -0.00990   -0.03847   -0.16628
  2 Cu   -0.00125    0.00690    0.01075
  3 Cu    0.01435    0.00786   -0.03017
  4 Cu   -0.06339    0.08609   -0.01119
  5 Cu    0.05057   -0.05920   -0.11394
  6 Cu    0.00632   -0.00112    0.00438
  7 Cu   -0.02445   -0.00203    0.01033
  8 Cu    0.05895   -0.09056    0.00470
  9 Cu   -0.12858    0.09198   -0.07890
 10 Cu    0.00050    0.00193   -0.00720
 11 Cu    0.01336   -0.01894   -0.00333
 12 Cu    0.07857   -0.00408    0.02359
 13 Cu   -0.00120    0.11500    0.02531
 14 Cu   -0.00565    0.00309    0.01236
 15 Cu    0.00953    0.02504   -0.00709
 16 Cu    0.03912    0.05357    0.04450
 17 Cu    0.03875   -0.01796    0.05724
 18 Cu   -0.00458    0.00608   -0.01434
 19 Cu    0.01288    0.00321   -0.00855
 20 Cu    0.00773    0.01617    0.05524
 21 Cu    0.09849    0.06306   -0.09433
 22 Cu    0.00758   -0.01445    0.00742
 23 Cu   -0.03427    0.01295   -0.01980
 24 Cu   -0.08980   -0.01292    0.01214
 25 Cu    0.01953   -0.03793   -0.02907
 26 Cu    0.01311   -0.00855   -0.01518
 27 Cu   -0.03063    0.04302    0.00038
 28 Cu    0.02726   -0.00020    0.06980
 29 Cu   -0.04870   -0.00232   -0.00820
 30 Cu   -0.00441    0.00143    0.00305
 31 Cu   -0.19181    0.14234    0.13197
 32 Cu   -0.06070   -0.05885    0.06037
 33 Cu    0.00201    0.08197   -0.12500
 34 Cu   -0.01059   -0.02233    0.00663
 35 Cu   -0.05229    0.25622   -0.16336
 36 N    -0.00994   -0.00696    0.03332
 37 O     0.00995    0.16661    0.03328
 38 C    -0.00224    0.08321    0.01129
 39 N    -0.00032    0.00254    0.00214

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      2.820412    3.166289   17.945529    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439705    2.415456   20.198797    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622664    2.788542   19.092882    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118356    0.629417   17.438086    ( 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  04:25:15  -4.70   +inf  -146.080690    3      1      
iter:   2  04:26:55  -5.65  -3.73  -146.080103    2      1      
iter:   3  04:28:35  -6.13  -3.88  -146.079820    2      1      
iter:   4  04:30:15  -5.52  -4.02  -146.079810    3      1      
iter:   5  04:31:55  -5.67  -4.28  -146.079828    2      1      
iter:   6  04:33:35  -6.37  -4.26  -146.079771    2      1      
iter:   7  04:35:15  -6.31  -4.65  -146.079732    2      1      
iter:   8  04:36:55  -6.91  -4.91  -146.079729    2      1      
iter:   9  04:38:35  -7.43  -4.97  -146.079735    2      1      

Converged after 9 iterations.

Dipole moment: (-0.428037, -5.001513, -0.574622) |e|*Ang

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

Kinetic:       -458.093010
Potential:     +336.826034
External:        +0.000000
XC:             -31.448716
Entropy (-ST):   -0.368591
Local:           +6.820253
--------------------------
Free energy:   -146.264030
Extrapolated:  -146.079735

Fermi level: -5.26026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82468    0.22144
  0   207     -5.70718    0.21971
  0   208     -5.58177    0.21364
  0   209     -5.40602    0.18026

  1   206     -5.58303    0.42749
  1   207     -5.32943    0.29616
  1   208     -5.22035    0.17846
  1   209     -5.06149    0.05355



Forces in eV/Ang:
  0 Cu    0.01330    0.00824    0.07872
  1 Cu   -0.00992   -0.03846   -0.16706
  2 Cu   -0.00146    0.00702    0.01064
  3 Cu    0.01176    0.00650   -0.02873
  4 Cu   -0.06340    0.08600   -0.01277
  5 Cu    0.05067   -0.05921   -0.11468
  6 Cu    0.00635   -0.00116    0.00451
  7 Cu   -0.02489   -0.00153    0.01421
  8 Cu    0.05887   -0.09053    0.00317
  9 Cu   -0.12855    0.09205   -0.07969
 10 Cu    0.00044    0.00170   -0.00739
 11 Cu    0.01369   -0.01984   -0.00025
 12 Cu    0.07857   -0.00407    0.02205
 13 Cu   -0.00116    0.11504    0.02456
 14 Cu   -0.00545    0.00345    0.01260
 15 Cu    0.00917    0.02516   -0.00336
 16 Cu    0.03912    0.05360    0.04311
 17 Cu    0.03874   -0.01790    0.05664
 18 Cu   -0.00438    0.00625   -0.01366
 19 Cu    0.01272    0.00485   -0.00744
 20 Cu    0.00787    0.01622    0.05372
 21 Cu    0.09854    0.06304   -0.09503
 22 Cu    0.00779   -0.01453    0.00768
 23 Cu   -0.03420    0.01294   -0.01601
 24 Cu   -0.08976   -0.01298    0.01061
 25 Cu    0.01951   -0.03797   -0.02974
 26 Cu    0.01313   -0.00857   -0.01485
 27 Cu   -0.03084    0.04295    0.00421
 28 Cu    0.02727   -0.00022    0.06828
 29 Cu   -0.04877   -0.00238   -0.00899
 30 Cu   -0.00464    0.00127    0.00374
 31 Cu   -0.19237    0.14377    0.13495
 32 Cu   -0.06077   -0.05880    0.05902
 33 Cu    0.00193    0.08196   -0.12566
 34 Cu   -0.01080   -0.02245    0.00678
 35 Cu   -0.05145    0.25038   -0.15694
 36 N     0.01952    0.02688   -0.08324
 37 O    -0.00230    0.14347    0.09863
 38 C    -0.01282    0.06531    0.07357
 39 N     0.00726    0.00121    0.00723

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      2.820430    3.166415   17.944524    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439513    2.415246   20.199045    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622485    2.788464   19.093045    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118522    0.629379   17.438020    ( 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  04:47:25  -5.02   +inf  -146.080120    3      1      
iter:   2  04:49:05  -5.99  -3.97  -146.080105    2      1      
iter:   3  04:50:44  -6.49  -4.13  -146.080066    2      1      
iter:   4  04:52:23  -5.64  -4.26  -146.079802    3      1      
iter:   5  04:54:02  -6.23  -4.45  -146.079789    2      1      
iter:   6  04:55:41  -6.46  -4.45  -146.079816    2      1      
iter:   7  04:57:20  -6.70  -4.78  -146.079800    2      1      
iter:   8  04:59:00  -6.98  -4.85  -146.079822    2      1      
iter:   9  05:00:39  -7.44  -5.05  -146.079830    2      1      

Converged after 9 iterations.

Dipole moment: (-0.426931, -5.002053, -0.572111) |e|*Ang

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

Kinetic:       -458.183842
Potential:     +336.916019
External:        +0.000000
XC:             -31.425528
Entropy (-ST):   -0.368520
Local:           +6.797782
--------------------------
Free energy:   -146.264090
Extrapolated:  -146.079830

Fermi level: -5.25719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82135    0.22144
  0   207     -5.70397    0.21970
  0   208     -5.57890    0.21366
  0   209     -5.40302    0.18028

  1   206     -5.58000    0.42750
  1   207     -5.32643    0.29622
  1   208     -5.21717    0.17834
  1   209     -5.05838    0.05354



Forces in eV/Ang:
  0 Cu    0.01345    0.00826    0.07946
  1 Cu   -0.00979   -0.03854   -0.16592
  2 Cu   -0.00083    0.00587    0.00912
  3 Cu    0.01537    0.00816   -0.02644
  4 Cu   -0.06350    0.08615   -0.01201
  5 Cu    0.05071   -0.05927   -0.11401
  6 Cu    0.00667   -0.00083    0.00283
  7 Cu   -0.02425   -0.00258    0.01576
  8 Cu    0.05887   -0.09067    0.00374
  9 Cu   -0.12880    0.09212   -0.07889
 10 Cu    0.00042    0.00280   -0.00816
 11 Cu    0.01223   -0.01874    0.00156
 12 Cu    0.07848   -0.00409    0.02286
 13 Cu   -0.00154    0.11504    0.02544
 14 Cu   -0.00656    0.00209    0.01079
 15 Cu    0.00773    0.02748   -0.00068
 16 Cu    0.03906    0.05349    0.04384
 17 Cu    0.03869   -0.01820    0.05732
 18 Cu   -0.00489    0.00573   -0.01656
 19 Cu    0.01349    0.00320   -0.00418
 20 Cu    0.00777    0.01618    0.05421
 21 Cu    0.09844    0.06302   -0.09419
 22 Cu    0.00670   -0.01409    0.00586
 23 Cu   -0.03298    0.01229   -0.01393
 24 Cu   -0.08986   -0.01297    0.01111
 25 Cu    0.01973   -0.03799   -0.02918
 26 Cu    0.01368   -0.00925   -0.01739
 27 Cu   -0.03053    0.04318    0.00620
 28 Cu    0.02746   -0.00009    0.06884
 29 Cu   -0.04874   -0.00217   -0.00810
 30 Cu   -0.00433    0.00224    0.00054
 31 Cu   -0.19211    0.14151    0.13478
 32 Cu   -0.06066   -0.05881    0.05954
 33 Cu    0.00228    0.08211   -0.12480
 34 Cu   -0.00968   -0.02161    0.00515
 35 Cu   -0.05217    0.25423   -0.15983
 36 N    -0.00490    0.00611   -0.03367
 37 O    -0.00182    0.14838    0.08465
 38 C    -0.00275    0.08714    0.00763
 39 N     0.00789   -0.00011    0.00853

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      2.820104    3.166394   17.943255    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439138    2.414919   20.199377    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622250    2.788622   19.092440    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118890    0.629266   17.437950    ( 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  05:08:06  -4.83   +inf  -146.079953    3      1      
iter:   2  05:09:45  -5.81  -3.88  -146.079958    2      1      
iter:   3  05:11:24  -6.21  -4.08  -146.079987    2      1      
iter:   4  05:13:03  -5.61  -4.26  -146.079864    3      1      
iter:   5  05:14:43  -6.02  -4.37  -146.079856    2      1      
iter:   6  05:16:22  -6.46  -4.49  -146.079781    2      1      
iter:   7  05:17:59  -6.70  -4.76  -146.079762    2      1      
iter:   8  05:19:33  -6.77  -4.75  -146.079751    2      1      
iter:   9  05:21:12  -7.28  -4.74  -146.079753    2      1      
iter:  10  05:22:49  -7.24  -4.90  -146.079767    2      1      
iter:  11  05:24:25  -7.79  -5.13  -146.079770    2      1      

Converged after 11 iterations.

Dipole moment: (-0.426257, -5.002901, -0.572181) |e|*Ang

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

Kinetic:       -458.264586
Potential:     +336.971844
External:        +0.000000
XC:             -31.399034
Entropy (-ST):   -0.368517
Local:           +6.796264
--------------------------
Free energy:   -146.264029
Extrapolated:  -146.079770

Fermi level: -5.25718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82124    0.22144
  0   207     -5.70407    0.21970
  0   208     -5.57891    0.21366
  0   209     -5.40289    0.18024

  1   206     -5.58001    0.42750
  1   207     -5.32646    0.29626
  1   208     -5.21717    0.17835
  1   209     -5.05824    0.05348



Forces in eV/Ang:
  0 Cu    0.01340    0.00821    0.07974
  1 Cu   -0.00989   -0.03853   -0.16622
  2 Cu   -0.00134    0.00661    0.00979
  3 Cu    0.01590    0.00897   -0.02593
  4 Cu   -0.06348    0.08612   -0.01161
  5 Cu    0.05062   -0.05919   -0.11413
  6 Cu    0.00656   -0.00115    0.00354
  7 Cu   -0.02469   -0.00226    0.01451
  8 Cu    0.05883   -0.09061    0.00418
  9 Cu   -0.12865    0.09203   -0.07909
 10 Cu    0.00044    0.00213   -0.00792
 11 Cu    0.01232   -0.01931    0.00058
 12 Cu    0.07850   -0.00406    0.02322
 13 Cu   -0.00129    0.11497    0.02530
 14 Cu   -0.00594    0.00273    0.01118
 15 Cu    0.01112    0.02539   -0.00379
 16 Cu    0.03909    0.05353    0.04417
 17 Cu    0.03872   -0.01802    0.05727
 18 Cu   -0.00500    0.00592   -0.01578
 19 Cu    0.01203    0.00316   -0.00601
 20 Cu    0.00786    0.01619    0.05472
 21 Cu    0.09845    0.06309   -0.09423
 22 Cu    0.00737   -0.01442    0.00649
 23 Cu   -0.03358    0.01230   -0.01576
 24 Cu   -0.08981   -0.01301    0.01162
 25 Cu    0.01960   -0.03801   -0.02940
 26 Cu    0.01364   -0.00891   -0.01672
 27 Cu   -0.03030    0.04337    0.00457
 28 Cu    0.02740   -0.00015    0.06932
 29 Cu   -0.04872   -0.00225   -0.00814
 30 Cu   -0.00420    0.00176    0.00165
 31 Cu   -0.18998    0.14110    0.13218
 32 Cu   -0.06072   -0.05874    0.06004
 33 Cu    0.00209    0.08206   -0.12500
 34 Cu   -0.01028   -0.02181    0.00569
 35 Cu   -0.05254    0.25999   -0.16650
 36 N    -0.01627   -0.00782    0.03238
 37 O     0.01342    0.17733    0.00241
 38 C    -0.00858    0.07465    0.04017
 39 N    -0.00378    0.00128    0.00645

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      2.820119    3.166397   17.943679    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439271    2.415120   20.198930    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622210    2.788519   19.092638    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118761    0.629312   17.438015    ( 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  05:28:40  -5.39   +inf  -146.080158    3      1      
iter:   2  05:30:19  -6.35  -4.00  -146.079895    2      1      
iter:   3  05:31:59  -6.72  -4.19  -146.079790    2      1      
iter:   4  05:33:38  -6.03  -4.31  -146.079824    3      1      
iter:   5  05:35:18  -6.49  -4.53  -146.079815    2      1      
iter:   6  05:36:58  -7.11  -4.61  -146.079801    2      1      
iter:   7  05:38:35  -6.88  -4.92  -146.079777    2      1      
iter:   8  05:40:12  -7.54  -5.01  -146.079780    2      1      

Converged after 8 iterations.

Dipole moment: (-0.426804, -5.002847, -0.572269) |e|*Ang

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

Kinetic:       -458.300831
Potential:     +336.997194
External:        +0.000000
XC:             -31.406501
Entropy (-ST):   -0.368571
Local:           +6.814644
--------------------------
Free energy:   -146.264065
Extrapolated:  -146.079780

Fermi level: -5.25770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82176    0.22144
  0   207     -5.70470    0.21971
  0   208     -5.57936    0.21366
  0   209     -5.40322    0.18018

  1   206     -5.58049    0.42750
  1   207     -5.32695    0.29623
  1   208     -5.21776    0.17842
  1   209     -5.05879    0.05349



Forces in eV/Ang:
  0 Cu    0.01326    0.00823    0.07776
  1 Cu   -0.00992   -0.03843   -0.16694
  2 Cu   -0.00195    0.00735    0.01137
  3 Cu    0.01268    0.00744   -0.02688
  4 Cu   -0.06345    0.08602   -0.01362
  5 Cu    0.05059   -0.05913   -0.11468
  6 Cu    0.00647   -0.00125    0.00553
  7 Cu   -0.02564   -0.00125    0.01505
  8 Cu    0.05884   -0.09058    0.00231
  9 Cu   -0.12847    0.09194   -0.07971
 10 Cu    0.00061    0.00134   -0.00664
 11 Cu    0.01385   -0.02041    0.00090
 12 Cu    0.07863   -0.00403    0.02115
 13 Cu   -0.00104    0.11502    0.02459
 14 Cu   -0.00507    0.00340    0.01288
 15 Cu    0.01295    0.02359   -0.00449
 16 Cu    0.03914    0.05365    0.04224
 17 Cu    0.03879   -0.01782    0.05674
 18 Cu   -0.00485    0.00651   -0.01343
 19 Cu    0.01181    0.00572   -0.00738
 20 Cu    0.00793    0.01619    0.05286
 21 Cu    0.09851    0.06305   -0.09485
 22 Cu    0.00813   -0.01475    0.00868
 23 Cu   -0.03404    0.01286   -0.01480
 24 Cu   -0.08980   -0.01297    0.00975
 25 Cu    0.01938   -0.03793   -0.02989
 26 Cu    0.01337   -0.00869   -0.01434
 27 Cu   -0.03086    0.04303    0.00529
 28 Cu    0.02731   -0.00025    0.06748
 29 Cu   -0.04878   -0.00240   -0.00880
 30 Cu   -0.00430    0.00130    0.00397
 31 Cu   -0.18956    0.14199    0.13352
 32 Cu   -0.06080   -0.05880    0.05823
 33 Cu    0.00185    0.08185   -0.12555
 34 Cu   -0.01122   -0.02231    0.00742
 35 Cu   -0.05304    0.25818   -0.16311
 36 N    -0.00665   -0.00136    0.01393
 37 O     0.00785    0.16356    0.04056
 38 C    -0.00364    0.08118    0.01733
 39 N    -0.00362    0.00122    0.00356

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      2.821378    3.166915   17.950695    ( 0.0000,  0.0000,  0.0000)
  37 O      2.441578    2.417767   20.194287    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622308    2.787065   19.094984    ( 0.0000,  0.0000,  0.0000)
  39 N      1.115768    0.630574   17.439643    ( 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  05:45:52  -3.22   +inf  -146.106084    3      1      
iter:   2  05:47:32  -4.15  -2.95  -146.089820    3      1      
iter:   3  05:49:08  -4.65  -3.20  -146.084506    3      1      
iter:   4  05:50:45  -3.97  -3.32  -146.078177    3      1      
iter:   5  05:52:30  -4.46  -3.47  -146.076996    3      1      
iter:   6  05:54:09  -4.94  -3.55  -146.076262    3      1      
iter:   7  05:55:48  -4.91  -3.86  -146.075930    3      1      
iter:   8  05:57:27  -5.35  -4.07  -146.075822    2      1      
iter:   9  05:59:07  -6.10  -4.15  -146.075796    2      1      
iter:  10  06:00:46  -5.26  -4.16  -146.075997    3      1      
iter:  11  06:02:25  -5.80  -4.21  -146.076024    2      1      
iter:  12  06:04:05  -6.27  -4.28  -146.075946    2      1      
iter:  13  06:05:44  -6.91  -4.43  -146.075938    2      1      
iter:  14  06:07:24  -6.15  -4.47  -146.075819    2      1      
iter:  15  06:09:03  -6.39  -4.65  -146.075778    2      1      
iter:  16  06:10:43  -7.03  -4.71  -146.075773    2      1      
iter:  17  06:12:22  -7.22  -4.74  -146.075775    2      1      
iter:  18  06:14:00  -6.99  -4.86  -146.075781    2      1      
iter:  19  06:15:35  -7.78  -4.96  -146.075788    2      1      

Converged after 19 iterations.

Dipole moment: (-0.433550, -4.993926, -0.565488) |e|*Ang

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

Kinetic:       -457.071477
Potential:     +336.023420
External:        +0.000000
XC:             -31.658066
Entropy (-ST):   -0.368767
Local:           +6.814719
--------------------------
Free energy:   -146.260172
Extrapolated:  -146.075788

Fermi level: -5.24976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81422    0.22144
  0   207     -5.69674    0.21971
  0   208     -5.57076    0.21360
  0   209     -5.39503    0.18009

  1   206     -5.57198    0.42740
  1   207     -5.31891    0.29613
  1   208     -5.21022    0.17885
  1   209     -5.05119    0.05365



Forces in eV/Ang:
  0 Cu    0.01353    0.00830    0.08017
  1 Cu   -0.00981   -0.03843   -0.16579
  2 Cu   -0.00172    0.00647    0.00898
  3 Cu    0.00956    0.00306   -0.03078
  4 Cu   -0.06348    0.08598   -0.01126
  5 Cu    0.05075   -0.05910   -0.11340
  6 Cu    0.00625   -0.00101    0.00258
  7 Cu   -0.02451   -0.00187    0.01681
  8 Cu    0.05887   -0.09047    0.00442
  9 Cu   -0.12849    0.09200   -0.07852
 10 Cu    0.00032    0.00208   -0.00855
 11 Cu    0.01221   -0.02020    0.00161
 12 Cu    0.07842   -0.00405    0.02331
 13 Cu   -0.00121    0.11495    0.02583
 14 Cu   -0.00578    0.00332    0.01159
 15 Cu   -0.01537    0.03764    0.01363
 16 Cu    0.03907    0.05339    0.04435
 17 Cu    0.03878   -0.01790    0.05756
 18 Cu   -0.00424    0.00634   -0.01509
 19 Cu    0.01948    0.00575    0.00044
 20 Cu    0.00797    0.01635    0.05498
 21 Cu    0.09840    0.06298   -0.09376
 22 Cu    0.00754   -0.01455    0.00570
 23 Cu   -0.03310    0.01184   -0.01375
 24 Cu   -0.08984   -0.01306    0.01189
 25 Cu    0.01944   -0.03801   -0.02873
 26 Cu    0.01365   -0.00874   -0.01714
 27 Cu   -0.03119    0.04355    0.00637
 28 Cu    0.02740   -0.00029    0.06933
 29 Cu   -0.04891   -0.00233   -0.00751
 30 Cu   -0.00461    0.00160    0.00298
 31 Cu   -0.20178    0.14922    0.14651
 32 Cu   -0.06085   -0.05870    0.06014
 33 Cu    0.00201    0.08176   -0.12443
 34 Cu   -0.01052   -0.02207    0.00457
 35 Cu   -0.04908    0.22817   -0.13502
 36 N     0.06898    0.05862   -0.31930
 37 O    -0.13558   -0.10486    0.81176
 38 C     0.07661    0.24807   -0.41903
 39 N     0.09287   -0.02390    0.00471

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      2.820185    3.166446   17.944159    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439384    2.415253   20.198693    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622167    2.788455   19.092523    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118512    0.629425   17.438196    ( 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  -3.26   +inf  -146.105087    3      1      
iter:   2  06:21:18  -4.17  -2.97  -146.093245    3      1      
iter:   3  06:22:57  -4.68  -3.22  -146.089651    3      1      
iter:   4  06:24:36  -3.99  -3.34  -146.081494    3      1      
iter:   5  06:26:15  -4.57  -3.51  -146.080762    3      1      
iter:   6  06:27:54  -4.85  -3.56  -146.080318    3      1      
iter:   7  06:29:34  -5.07  -3.85  -146.079959    3      1      
iter:   8  06:31:13  -5.13  -3.97  -146.080122    2      1      
iter:   9  06:32:49  -5.83  -4.15  -146.080113    2      1      
iter:  10  06:34:24  -5.38  -4.15  -146.079780    2      1      
iter:  11  06:36:04  -5.67  -4.28  -146.079786    2      1      
iter:  12  06:37:43  -6.06  -4.27  -146.079744    2      1      
iter:  13  06:39:22  -6.35  -4.54  -146.079765    2      1      
iter:  14  06:41:03  -6.88  -4.60  -146.079782    2      1      
iter:  15  06:42:43  -6.60  -4.62  -146.079799    2      1      
iter:  16  06:44:22  -7.24  -4.68  -146.079796    2      1      
iter:  17  06:46:02  -7.50  -4.76  -146.079789    2      1      

Converged after 17 iterations.

Dipole moment: (-0.427335, -5.001472, -0.572626) |e|*Ang

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

Kinetic:       -458.283685
Potential:     +337.015987
External:        +0.000000
XC:             -31.413026
Entropy (-ST):   -0.368544
Local:           +6.785208
--------------------------
Free energy:   -146.264061
Extrapolated:  -146.079789

Fermi level: -5.25830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82245    0.22144
  0   207     -5.70524    0.21971
  0   208     -5.57993    0.21365
  0   209     -5.40395    0.18022

  1   206     -5.58109    0.42750
  1   207     -5.32751    0.29620
  1   208     -5.21837    0.17844
  1   209     -5.05941    0.05350



Forces in eV/Ang:
  0 Cu    0.01334    0.00823    0.07873
  1 Cu   -0.00999   -0.03848   -0.16696
  2 Cu   -0.00197    0.00722    0.01233
  3 Cu    0.01465    0.00916   -0.02779
  4 Cu   -0.06335    0.08607   -0.01248
  5 Cu    0.05051   -0.05918   -0.11466
  6 Cu    0.00647   -0.00116    0.00684
  7 Cu   -0.02489   -0.00213    0.01087
  8 Cu    0.05889   -0.09051    0.00332
  9 Cu   -0.12852    0.09194   -0.07967
 10 Cu    0.00083    0.00135   -0.00555
 11 Cu    0.01255   -0.02027   -0.00183
 12 Cu    0.07854   -0.00400    0.02217
 13 Cu   -0.00109    0.11495    0.02466
 14 Cu   -0.00515    0.00315    0.01323
 15 Cu    0.00998    0.02501   -0.00644
 16 Cu    0.03919    0.05355    0.04313
 17 Cu    0.03884   -0.01786    0.05653
 18 Cu   -0.00506    0.00648   -0.01311
 19 Cu    0.01102    0.00315   -0.00794
 20 Cu    0.00776    0.01612    0.05385
 21 Cu    0.09852    0.06319   -0.09463
 22 Cu    0.00800   -0.01470    0.01016
 23 Cu   -0.03397    0.01326   -0.01950
 24 Cu   -0.08979   -0.01294    0.01091
 25 Cu    0.01946   -0.03804   -0.03006
 26 Cu    0.01356   -0.00885   -0.01395
 27 Cu   -0.03058    0.04274    0.00052
 28 Cu    0.02718   -0.00024    0.06853
 29 Cu   -0.04872   -0.00232   -0.00871
 30 Cu   -0.00408    0.00134    0.00403
 31 Cu   -0.18974    0.14283    0.13149
 32 Cu   -0.06070   -0.05883    0.05933
 33 Cu    0.00186    0.08195   -0.12561
 34 Cu   -0.01113   -0.02202    0.00811
 35 Cu   -0.05140    0.25730   -0.16395
 36 N     0.00692    0.01408   -0.03702
 37 O     0.00336    0.15444    0.06866
 38 C     0.00268    0.08794    0.02556
 39 N    -0.00408   -0.00011    0.00410

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      2.820190    3.166570   17.943690    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439360    2.415233   20.198497    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622149    2.788505   19.092419    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118382    0.629467   17.438296    ( 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  06:53:16  -5.40   +inf  -146.079882    2      1      
iter:   2  06:54:55  -6.49  -4.27  -146.079891    2      1      
iter:   3  06:56:34  -6.56  -4.41  -146.079867    2      1      
iter:   4  06:58:14  -6.00  -4.58  -146.079757    2      1      
iter:   5  06:59:53  -7.01  -4.79  -146.079758    2      1      
iter:   6  07:01:32  -7.27  -4.79  -146.079753    2      1      
iter:   7  07:03:08  -6.50  -4.78  -146.079776    2      1      
iter:   8  07:04:44  -7.64  -4.88  -146.079778    2      1      

Converged after 8 iterations.

Dipole moment: (-0.427302, -5.001344, -0.571675) |e|*Ang

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

Kinetic:       -458.445106
Potential:     +337.144372
External:        +0.000000
XC:             -31.399001
Entropy (-ST):   -0.368565
Local:           +6.804240
--------------------------
Free energy:   -146.264060
Extrapolated:  -146.079778

Fermi level: -5.25673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82091    0.22144
  0   207     -5.70375    0.21971
  0   208     -5.57817    0.21364
  0   209     -5.40218    0.18016

  1   206     -5.57943    0.42748
  1   207     -5.32595    0.29621
  1   208     -5.21688    0.17853
  1   209     -5.05778    0.05347



Forces in eV/Ang:
  0 Cu    0.01336    0.00822    0.07856
  1 Cu   -0.00995   -0.03850   -0.16662
  2 Cu   -0.00234    0.00702    0.01022
  3 Cu    0.01134    0.00673   -0.02470
  4 Cu   -0.06346    0.08601   -0.01280
  5 Cu    0.05061   -0.05912   -0.11428
  6 Cu    0.00641   -0.00139    0.00418
  7 Cu   -0.02537   -0.00142    0.01681
  8 Cu    0.05876   -0.09055    0.00295
  9 Cu   -0.12851    0.09200   -0.07933
 10 Cu    0.00057    0.00153   -0.00766
 11 Cu    0.01347   -0.02041    0.00278
 12 Cu    0.07848   -0.00400    0.02189
 13 Cu   -0.00113    0.11492    0.02513
 14 Cu   -0.00530    0.00273    0.01152
 15 Cu    0.01124    0.02500    0.00085
 16 Cu    0.03913    0.05354    0.04304
 17 Cu    0.03874   -0.01790    0.05711
 18 Cu   -0.00557    0.00671   -0.01517
 19 Cu    0.01207    0.00629   -0.00420
 20 Cu    0.00800    0.01622    0.05357
 21 Cu    0.09841    0.06315   -0.09469
 22 Cu    0.00791   -0.01475    0.00734
 23 Cu   -0.03428    0.01263   -0.01275
 24 Cu   -0.08975   -0.01305    0.01046
 25 Cu    0.01939   -0.03805   -0.02965
 26 Cu    0.01405   -0.00878   -0.01598
 27 Cu   -0.03094    0.04355    0.00751
 28 Cu    0.02733   -0.00019    0.06816
 29 Cu   -0.04875   -0.00236   -0.00846
 30 Cu   -0.00350    0.00150    0.00223
 31 Cu   -0.18988    0.14221    0.13500
 32 Cu   -0.06079   -0.05872    0.05896
 33 Cu    0.00194    0.08200   -0.12506
 34 Cu   -0.01115   -0.02164    0.00607
 35 Cu   -0.05284    0.25827   -0.16246
 36 N    -0.00875   -0.00189   -0.00843
 37 O    -0.00048    0.15048    0.07309
 38 C    -0.00248    0.08732    0.00198
 39 N     0.00487   -0.00158    0.00795

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      2.820023    3.166657   17.942796    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439183    2.415132   20.198240    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621965    2.788597   19.091993    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118340    0.629467   17.438439    ( 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  -4.80   +inf  -146.080442    3      1      
iter:   2  07:12:40  -5.96  -4.09  -146.080309    2      1      
iter:   3  07:14:20  -6.09  -4.26  -146.080056    2      1      
iter:   4  07:15:59  -5.48  -4.40  -146.079757    2      1      
iter:   5  07:17:39  -6.26  -4.58  -146.079750    2      1      
iter:   6  07:19:19  -6.38  -4.64  -146.079738    2      1      
iter:   7  07:20:59  -6.84  -4.90  -146.079734    2      1      
iter:   8  07:22:38  -7.01  -4.88  -146.079761    2      1      
iter:   9  07:24:18  -7.69  -5.27  -146.079762    2      1      

Converged after 9 iterations.

Dipole moment: (-0.426896, -5.001589, -0.570566) |e|*Ang

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

Kinetic:       -458.304537
Potential:     +337.011445
External:        +0.000000
XC:             -31.403391
Entropy (-ST):   -0.368498
Local:           +6.800971
--------------------------
Free energy:   -146.264011
Extrapolated:  -146.079762

Fermi level: -5.25542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81945    0.22144
  0   207     -5.70228    0.21970
  0   208     -5.57712    0.21366
  0   209     -5.40096    0.18019

  1   206     -5.57816    0.42749
  1   207     -5.32471    0.29627
  1   208     -5.21554    0.17849
  1   209     -5.05637    0.05343



Forces in eV/Ang:
  0 Cu    0.01341    0.00824    0.07969
  1 Cu   -0.00988   -0.03851   -0.16576
  2 Cu   -0.00076    0.00642    0.00984
  3 Cu    0.01551    0.00819   -0.02690
  4 Cu   -0.06348    0.08611   -0.01179
  5 Cu    0.05072   -0.05927   -0.11385
  6 Cu    0.00657   -0.00090    0.00375
  7 Cu   -0.02471   -0.00219    0.01472
  8 Cu    0.05886   -0.09061    0.00410
  9 Cu   -0.12871    0.09212   -0.07879
 10 Cu    0.00033    0.00238   -0.00773
 11 Cu    0.01278   -0.01913    0.00034
 12 Cu    0.07850   -0.00404    0.02307
 13 Cu   -0.00140    0.11499    0.02560
 14 Cu   -0.00616    0.00267    0.01125
 15 Cu    0.00645    0.02697   -0.00138
 16 Cu    0.03911    0.05352    0.04409
 17 Cu    0.03872   -0.01804    0.05771
 18 Cu   -0.00469    0.00591   -0.01591
 19 Cu    0.01261    0.00340   -0.00659
 20 Cu    0.00781    0.01617    0.05459
 21 Cu    0.09853    0.06304   -0.09402
 22 Cu    0.00734   -0.01428    0.00684
 23 Cu   -0.03375    0.01280   -0.01549
 24 Cu   -0.08983   -0.01294    0.01146
 25 Cu    0.01968   -0.03805   -0.02910
 26 Cu    0.01327   -0.00904   -0.01646
 27 Cu   -0.03087    0.04324    0.00472
 28 Cu    0.02739   -0.00018    0.06924
 29 Cu   -0.04881   -0.00224   -0.00795
 30 Cu   -0.00451    0.00192    0.00154
 31 Cu   -0.19013    0.14099    0.13158
 32 Cu   -0.06069   -0.05881    0.05994
 33 Cu    0.00207    0.08204   -0.12460
 34 Cu   -0.01021   -0.02213    0.00557
 35 Cu   -0.05325    0.26159   -0.16842
 36 N    -0.02026   -0.01274    0.02936
 37 O     0.00162    0.15617    0.05955
 38 C    -0.00134    0.09262   -0.01619
 39 N     0.00717   -0.00244    0.00443

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      2.819962    3.166638   17.942946    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439168    2.415138   20.198163    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621928    2.788642   19.091758    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118311    0.629470   17.438487    ( 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  -5.87   +inf  -146.079824    2      1      
iter:   2  07:30:00  -7.00  -4.29  -146.079764    2      1      
iter:   3  07:31:40  -7.05  -4.41  -146.079728    2      1      
iter:   4  07:33:19  -6.55  -4.62  -146.079759    2      1      
iter:   5  07:34:59  -6.96  -4.95  -146.079771    2      1      
iter:   6  07:36:39  -7.76  -4.98  -146.079767    2      1      

Converged after 6 iterations.

Dipole moment: (-0.427108, -5.001431, -0.571483) |e|*Ang

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

Kinetic:       -458.204114
Potential:     +336.916695
External:        +0.000000
XC:             -31.415467
Entropy (-ST):   -0.368499
Local:           +6.807369
--------------------------
Free energy:   -146.264016
Extrapolated:  -146.079767

Fermi level: -5.25660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82063    0.22144
  0   207     -5.70343    0.21970
  0   208     -5.57835    0.21366
  0   209     -5.40225    0.18022

  1   206     -5.57938    0.42750
  1   207     -5.32586    0.29623
  1   208     -5.21672    0.17848
  1   209     -5.05758    0.05344



Forces in eV/Ang:
  0 Cu    0.01338    0.00827    0.07904
  1 Cu   -0.00987   -0.03850   -0.16664
  2 Cu   -0.00088    0.00670    0.01039
  3 Cu    0.01635    0.00863   -0.02631
  4 Cu   -0.06340    0.08608   -0.01240
  5 Cu    0.05065   -0.05925   -0.11442
  6 Cu    0.00643   -0.00105    0.00390
  7 Cu   -0.02414   -0.00224    0.01392
  8 Cu    0.05890   -0.09057    0.00353
  9 Cu   -0.12869    0.09205   -0.07933
 10 Cu    0.00039    0.00215   -0.00739
 11 Cu    0.01342   -0.01856   -0.00038
 12 Cu    0.07850   -0.00405    0.02248
 13 Cu   -0.00134    0.11507    0.02490
 14 Cu   -0.00600    0.00283    0.01174
 15 Cu    0.00520    0.02729   -0.00085
 16 Cu    0.03914    0.05352    0.04351
 17 Cu    0.03877   -0.01805    0.05697
 18 Cu   -0.00463    0.00591   -0.01527
 19 Cu    0.01136    0.00176   -0.00610
 20 Cu    0.00775    0.01615    0.05404
 21 Cu    0.09853    0.06306   -0.09472
 22 Cu    0.00733   -0.01434    0.00695
 23 Cu   -0.03423    0.01283   -0.01626
 24 Cu   -0.08980   -0.01292    0.01089
 25 Cu    0.01962   -0.03799   -0.02953
 26 Cu    0.01316   -0.00868   -0.01591
 27 Cu   -0.03071    0.04315    0.00402
 28 Cu    0.02727   -0.00018    0.06870
 29 Cu   -0.04877   -0.00226   -0.00865
 30 Cu   -0.00443    0.00174    0.00192
 31 Cu   -0.18961    0.14003    0.13182
 32 Cu   -0.06068   -0.05886    0.05934
 33 Cu    0.00207    0.08202   -0.12537
 34 Cu   -0.01024   -0.02235    0.00627
 35 Cu   -0.05350    0.26316   -0.16792
 36 N    -0.01344   -0.00916    0.03202
 37 O     0.00511    0.15985    0.05372
 38 C    -0.00284    0.08547    0.01021
 39 N     0.00756   -0.00263    0.00096

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      2.809864    3.163640   17.966063    ( 0.0000,  0.0000,  0.0000)
  37 O      2.436475    2.415934   20.185392    ( 0.0000,  0.0000,  0.0000)
  38 C      2.615872    2.796209   19.052950    ( 0.0000,  0.0000,  0.0000)
  39 N      1.113468    0.630063   17.446408    ( 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  07:42:16  -1.86   +inf  -146.275934    4      1      
iter:   2  07:43:55  -2.79  -2.36  -146.070991    2      1      
iter:   3  07:45:36  -3.29  -2.62  -146.009158    3      1      
iter:   4  07:47:16  -2.49  -2.72  -145.915783    3      1      
iter:   5  07:48:56  -3.16  -2.92  -145.910802    3      1      
iter:   6  07:50:36  -3.65  -2.96  -145.898214    3      1      
iter:   7  07:52:16  -3.32  -3.15  -145.899529    2      1      
iter:   8  07:53:55  -3.60  -3.19  -145.896323    3      1      
iter:   9  07:55:35  -4.07  -3.31  -145.896293    2      1      
iter:  10  07:57:14  -3.84  -3.29  -145.889902    3      1      
iter:  11  07:58:53  -4.43  -3.65  -145.889727    2      1      
iter:  12  08:00:32  -5.06  -3.72  -145.889493    2      1      
iter:  13  08:02:05  -4.80  -3.76  -145.889916    2      1      
iter:  14  08:03:44  -5.36  -3.82  -145.889537    2      1      
iter:  15  08:05:23  -5.92  -3.97  -145.889356    2      1      
iter:  16  08:07:03  -5.21  -3.99  -145.889057    2      1      
iter:  17  08:08:42  -5.65  -3.99  -145.889030    2      1      
iter:  18  08:10:21  -6.31  -4.00  -145.889020    2      1      
iter:  19  08:12:01  -6.18  -4.05  -145.889018    2      1      
iter:  20  08:13:41  -5.82  -4.13  -145.889047    2      1      
iter:  21  08:15:20  -6.19  -4.21  -145.889078    2      1      
iter:  22  08:17:00  -6.32  -4.20  -145.889130    2      1      
iter:  23  08:18:40  -6.73  -4.28  -145.889150    2      1      
iter:  24  08:20:19  -6.08  -4.30  -145.889053    2      1      
iter:  25  08:21:56  -6.84  -4.79  -145.889066    2      1      
iter:  26  08:23:33  -7.31  -4.87  -145.889076    2      1      
iter:  27  08:25:09  -7.22  -4.91  -145.889061    2      1      
iter:  28  08:26:44  -8.00  -5.08  -145.889065    2      1      

Converged after 28 iterations.

Dipole moment: (-0.445108, -4.964991, -0.724604) |e|*Ang

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

Kinetic:       -453.651461
Potential:     +333.444755
External:        +0.000000
XC:             -32.319004
Entropy (-ST):   -0.367677
Local:           +6.820484
--------------------------
Free energy:   -146.072903
Extrapolated:  -145.889065

Fermi level: -5.42331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.99969    0.22153
  0   207     -5.86865    0.21967
  0   208     -5.74168    0.21338
  0   209     -5.58253    0.18465

  1   206     -5.74820    0.42784
  1   207     -5.49011    0.29381
  1   208     -5.38589    0.18113
  1   209     -5.22387    0.05324



Forces in eV/Ang:
  0 Cu    0.01354    0.00829    0.08048
  1 Cu   -0.00992   -0.03798   -0.16723
  2 Cu   -0.00055    0.00502    0.01202
  3 Cu    0.03957    0.01428   -0.00737
  4 Cu   -0.06405    0.08611   -0.01139
  5 Cu    0.05137   -0.05900   -0.11473
  6 Cu    0.00625   -0.00067    0.00412
  7 Cu   -0.02589   -0.00214    0.02130
  8 Cu    0.05885   -0.09094    0.00466
  9 Cu   -0.12792    0.09230   -0.07956
 10 Cu   -0.00002    0.00374   -0.00440
 11 Cu    0.00893   -0.01888    0.00215
 12 Cu    0.07839   -0.00407    0.02377
 13 Cu   -0.00114    0.11564    0.02571
 14 Cu   -0.00762    0.00369    0.01601
 15 Cu   -0.05730    0.06085    0.03904
 16 Cu    0.03892    0.05313    0.04545
 17 Cu    0.03849   -0.01831    0.05738
 18 Cu   -0.00388    0.00484   -0.01270
 19 Cu   -0.00567   -0.04379   -0.02039
 20 Cu    0.00833    0.01688    0.05547
 21 Cu    0.09844    0.06262   -0.09519
 22 Cu    0.00651   -0.01499    0.00935
 23 Cu   -0.03131    0.01090   -0.01509
 24 Cu   -0.08987   -0.01342    0.01167
 25 Cu    0.01963   -0.03804   -0.02928
 26 Cu    0.01420   -0.00838   -0.01580
 27 Cu   -0.03134    0.04408    0.00811
 28 Cu    0.02781   -0.00014    0.06957
 29 Cu   -0.04885   -0.00296   -0.00825
 30 Cu   -0.00530    0.00129    0.00409
 31 Cu   -0.20690    0.15866    0.10830
 32 Cu   -0.06104   -0.05846    0.06023
 33 Cu    0.00189    0.08231   -0.12527
 34 Cu   -0.00887   -0.02279    0.00760
 35 Cu   -0.02359    0.16032   -0.11346
 36 N     1.08404    1.91380   -5.35871
 37 O     0.20704    0.65293   -1.47998
 38 C    -1.08808   -2.20616    6.96980
 39 N     0.13805   -0.00214   -0.11751

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      2.819818    3.166745   17.942865    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439115    2.415286   20.197704    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621636    2.788585   19.091759    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118376    0.629433   17.438574    ( 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  -1.75   +inf  -146.487671    4      1      
iter:   2  08:32:27  -2.67  -2.35  -146.287854    3      1      
iter:   3  08:34:07  -3.22  -2.59  -146.221869    3      1      
iter:   4  08:35:46  -2.56  -2.70  -146.107944    3      1      
iter:   5  08:37:25  -3.13  -2.93  -146.103990    2      1      
iter:   6  08:39:05  -3.63  -2.94  -146.094477    3      1      
iter:   7  08:40:45  -3.46  -3.12  -146.091900    3      1      
iter:   8  08:42:25  -3.56  -3.12  -146.088744    3      1      
iter:   9  08:44:05  -4.06  -3.35  -146.087856    2      1      
iter:  10  08:45:45  -3.92  -3.39  -146.080176    3      1      
iter:  11  08:47:25  -4.25  -3.62  -146.079981    2      1      
iter:  12  08:49:05  -5.13  -3.69  -146.079934    3      1      
iter:  13  08:50:45  -5.55  -3.71  -146.079990    2      1      
iter:  14  08:52:25  -5.22  -3.70  -146.080354    3      1      
iter:  15  08:54:04  -6.02  -3.75  -146.080229    2      1      
iter:  16  08:55:44  -4.98  -3.79  -146.079748    2      1      
iter:  17  08:57:24  -5.53  -4.15  -146.079796    2      1      
iter:  18  08:59:04  -6.37  -4.14  -146.079761    2      1      
iter:  19  09:00:44  -5.74  -4.18  -146.079715    2      1      
iter:  20  09:02:19  -5.91  -4.34  -146.079760    2      1      
iter:  21  09:03:56  -6.36  -4.38  -146.079751    2      1      
iter:  22  09:05:35  -7.34  -4.43  -146.079742    1      1      
iter:  23  09:07:14  -7.62  -4.41  -146.079734    2      1      

Converged after 23 iterations.

Dipole moment: (-0.426618, -5.002900, -0.570406) |e|*Ang

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

Kinetic:       -458.001578
Potential:     +336.740954
External:        +0.000000
XC:             -31.436451
Entropy (-ST):   -0.368573
Local:           +6.801627
--------------------------
Free energy:   -146.264020
Extrapolated:  -146.079734

Fermi level: -5.25643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82032    0.22143
  0   207     -5.70327    0.21970
  0   208     -5.57807    0.21366
  0   209     -5.40197    0.18018

  1   206     -5.57916    0.42749
  1   207     -5.32563    0.29618
  1   208     -5.21659    0.17853
  1   209     -5.05748    0.05347



Forces in eV/Ang:
  0 Cu    0.01304    0.00833    0.07469
  1 Cu   -0.01009   -0.03854   -0.16864
  2 Cu   -0.00141    0.00715    0.01137
  3 Cu    0.01389    0.01065   -0.02072
  4 Cu   -0.06344    0.08574   -0.01697
  5 Cu    0.05041   -0.05929   -0.11637
  6 Cu    0.00778   -0.00169    0.00407
  7 Cu   -0.02458   -0.00132    0.02391
  8 Cu    0.05852   -0.09072   -0.00126
  9 Cu   -0.12855    0.09193   -0.08137
 10 Cu    0.00086    0.00314   -0.00779
 11 Cu    0.01447   -0.02174    0.01079
 12 Cu    0.07870   -0.00382    0.01779
 13 Cu   -0.00089    0.11501    0.02254
 14 Cu   -0.00630    0.00296    0.01422
 15 Cu    0.00992    0.02309    0.00534
 16 Cu    0.03919    0.05379    0.03910
 17 Cu    0.03868   -0.01788    0.05440
 18 Cu   -0.00518    0.00579   -0.01168
 19 Cu    0.01252    0.00696   -0.00343
 20 Cu    0.00836    0.01614    0.04928
 21 Cu    0.09838    0.06310   -0.09688
 22 Cu    0.00780   -0.01445    0.00738
 23 Cu   -0.03520    0.01352   -0.00623
 24 Cu   -0.08971   -0.01299    0.00594
 25 Cu    0.01942   -0.03768   -0.03091
 26 Cu    0.01393   -0.00947   -0.01500
 27 Cu   -0.03189    0.04299    0.01434
 28 Cu    0.02724   -0.00015    0.06392
 29 Cu   -0.04845   -0.00257   -0.01077
 30 Cu   -0.00527    0.00101    0.00511
 31 Cu   -0.18905    0.14352    0.14017
 32 Cu   -0.06088   -0.05890    0.05459
 33 Cu    0.00204    0.08208   -0.12756
 34 Cu   -0.01142   -0.02167    0.00654
 35 Cu   -0.05398    0.26011   -0.16354
 36 N    -0.00989   -0.01985    0.04268
 37 O     0.00098    0.14172    0.11336
 38 C     0.00907    0.10364   -0.04078
 39 N     0.00349   -0.01151   -0.00973

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      2.819896    3.166538   17.943453    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439179    2.415162   20.198105    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621783    2.788644   19.091718    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118440    0.629251   17.438354    ( 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  09:22:24  -4.59   +inf  -146.080831    3      1      
iter:   2  09:24:05  -5.78  -3.81  -146.080538    2      1      
iter:   3  09:25:45  -4.91  -3.87  -146.079838    3      1      
iter:   4  09:27:25  -5.46  -4.24  -146.079885    2      1      
iter:   5  09:29:05  -5.73  -4.35  -146.079888    2      1      
iter:   6  09:30:45  -6.15  -4.45  -146.079793    2      1      
iter:   7  09:32:24  -6.82  -4.66  -146.079783    2      1      
iter:   8  09:34:02  -6.38  -4.74  -146.079758    2      1      
iter:   9  09:35:40  -7.09  -5.06  -146.079761    2      1      
iter:  10  09:37:16  -8.11  -5.02  -146.079761    2      1      

Converged after 10 iterations.

Dipole moment: (-0.426578, -5.003149, -0.572403) |e|*Ang

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

Kinetic:       -458.146724
Potential:     +336.873493
External:        +0.000000
XC:             -31.427601
Entropy (-ST):   -0.368510
Local:           +6.805327
--------------------------
Free energy:   -146.264016
Extrapolated:  -146.079761

Fermi level: -5.25746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82152    0.22144
  0   207     -5.70432    0.21970
  0   208     -5.57915    0.21366
  0   209     -5.40313    0.18023

  1   206     -5.58027    0.42750
  1   207     -5.32673    0.29624
  1   208     -5.21756    0.17846
  1   209     -5.05842    0.05343



Forces in eV/Ang:
  0 Cu    0.01347    0.00816    0.08005
  1 Cu   -0.00990   -0.03859   -0.16683
  2 Cu   -0.00117    0.00680    0.00965
  3 Cu    0.01441    0.00721   -0.02570
  4 Cu   -0.06344    0.08614   -0.01136
  5 Cu    0.05067   -0.05919   -0.11473
  6 Cu    0.00615   -0.00110    0.00388
  7 Cu   -0.02545   -0.00161    0.01565
  8 Cu    0.05900   -0.09043    0.00451
  9 Cu   -0.12862    0.09213   -0.07975
 10 Cu    0.00024    0.00169   -0.00785
 11 Cu    0.01254   -0.01961    0.00066
 12 Cu    0.07848   -0.00423    0.02351
 13 Cu   -0.00134    0.11487    0.02476
 14 Cu   -0.00547    0.00349    0.01154
 15 Cu    0.00809    0.02711   -0.00083
 16 Cu    0.03900    0.05345    0.04445
 17 Cu    0.03870   -0.01802    0.05708
 18 Cu   -0.00419    0.00583   -0.01524
 19 Cu    0.01141    0.00179   -0.00482
 20 Cu    0.00771    0.01630    0.05505
 21 Cu    0.09846    0.06313   -0.09491
 22 Cu    0.00756   -0.01435    0.00682
 23 Cu   -0.03310    0.01202   -0.01449
 24 Cu   -0.08982   -0.01307    0.01197
 25 Cu    0.01965   -0.03811   -0.03018
 26 Cu    0.01302   -0.00854   -0.01611
 27 Cu   -0.03047    0.04328    0.00567
 28 Cu    0.02745   -0.00026    0.06961
 29 Cu   -0.04874   -0.00222   -0.00867
 30 Cu   -0.00459    0.00155    0.00246
 31 Cu   -0.18965    0.14064    0.13223
 32 Cu   -0.06075   -0.05859    0.06036
 33 Cu    0.00208    0.08213   -0.12552
 34 Cu   -0.01025   -0.02256    0.00606
 35 Cu   -0.05293    0.26090   -0.16612
 36 N    -0.00124    0.00391   -0.01413
 37 O     0.00298    0.15477    0.07165
 38 C    -0.00287    0.07934    0.03343
 39 N     0.00684    0.00264    0.00213

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      2.819973    3.166554   17.943436    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439177    2.415078   20.198201    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621807    2.788614   19.091845    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118560    0.629235   17.438324    ( 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  09:41:21  -5.46   +inf  -146.079883    2      1      
iter:   2  09:43:02  -6.65  -4.41  -146.079870    2      1      
iter:   3  09:44:42  -6.64  -4.52  -146.079822    2      1      
iter:   4  09:46:20  -6.02  -4.73  -146.079761    2      1      
iter:   5  09:47:56  -6.86  -4.99  -146.079761    2      1      
iter:   6  09:49:26  -7.49  -5.04  -146.079759    2      1      

Converged after 6 iterations.

Dipole moment: (-0.426262, -5.003228, -0.572139) |e|*Ang

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

Kinetic:       -458.224920
Potential:     +336.943223
External:        +0.000000
XC:             -31.418616
Entropy (-ST):   -0.368500
Local:           +6.804804
--------------------------
Free energy:   -146.264009
Extrapolated:  -146.079759

Fermi level: -5.25719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82140    0.22144
  0   207     -5.70411    0.21971
  0   208     -5.57888    0.21366
  0   209     -5.40297    0.18026

  1   206     -5.58000    0.42750
  1   207     -5.32646    0.29625
  1   208     -5.21728    0.17845
  1   209     -5.05816    0.05343



Forces in eV/Ang:
  0 Cu    0.01338    0.00822    0.07929
  1 Cu   -0.00994   -0.03857   -0.16648
  2 Cu   -0.00129    0.00662    0.01034
  3 Cu    0.01513    0.00847   -0.02681
  4 Cu   -0.06346    0.08605   -0.01214
  5 Cu    0.05056   -0.05920   -0.11435
  6 Cu    0.00660   -0.00115    0.00380
  7 Cu   -0.02518   -0.00179    0.01460
  8 Cu    0.05880   -0.09059    0.00376
  9 Cu   -0.12863    0.09204   -0.07922
 10 Cu    0.00039    0.00228   -0.00775
 11 Cu    0.01250   -0.02002    0.00093
 12 Cu    0.07853   -0.00403    0.02268
 13 Cu   -0.00121    0.11494    0.02501
 14 Cu   -0.00596    0.00292    0.01222
 15 Cu    0.00866    0.02627   -0.00236
 16 Cu    0.03911    0.05355    0.04373
 17 Cu    0.03875   -0.01795    0.05688
 18 Cu   -0.00476    0.00589   -0.01475
 19 Cu    0.01277    0.00245   -0.00719
 20 Cu    0.00790    0.01621    0.05425
 21 Cu    0.09846    0.06312   -0.09458
 22 Cu    0.00753   -0.01443    0.00696
 23 Cu   -0.03365    0.01253   -0.01544
 24 Cu   -0.08979   -0.01301    0.01111
 25 Cu    0.01957   -0.03799   -0.02945
 26 Cu    0.01358   -0.00896   -0.01610
 27 Cu   -0.03076    0.04330    0.00479
 28 Cu    0.02736   -0.00018    0.06889
 29 Cu   -0.04870   -0.00229   -0.00846
 30 Cu   -0.00451    0.00161    0.00269
 31 Cu   -0.19116    0.14293    0.13218
 32 Cu   -0.06076   -0.05877    0.05959
 33 Cu    0.00206    0.08205   -0.12523
 34 Cu   -0.01042   -0.02189    0.00609
 35 Cu   -0.05191    0.25716   -0.16535
 36 N     0.00045    0.00974   -0.03122
 37 O     0.00537    0.16029    0.04917
 38 C    -0.00570    0.07253    0.04674
 39 N     0.00620    0.00355    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      2.820313    3.166788   17.942880    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439136    2.414754   20.198304    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621779    2.788400   19.092397    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119165    0.629204   17.438194    ( 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  09:53:31  -5.23   +inf  -146.079663    2      1      
iter:   2  09:55:12  -6.16  -4.06  -146.079706    2      1      
iter:   3  09:56:52  -6.63  -4.33  -146.079736    2      1      
iter:   4  09:58:33  -5.95  -4.48  -146.079636    2      1      
iter:   5  10:00:13  -6.60  -4.66  -146.079640    2      1      
iter:   6  10:01:53  -6.81  -4.69  -146.079654    2      1      
iter:   7  10:03:33  -6.81  -4.85  -146.079647    2      1      
iter:   8  10:05:13  -7.33  -4.90  -146.079644    2      1      
iter:   9  10:06:53  -7.74  -5.08  -146.079644    2      1      

Converged after 9 iterations.

Dipole moment: (-0.425380, -5.003952, -0.569571) |e|*Ang

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

Kinetic:       -458.277835
Potential:     +336.982651
External:        +0.000000
XC:             -31.404324
Entropy (-ST):   -0.368534
Local:           +6.804132
--------------------------
Free energy:   -146.263911
Extrapolated:  -146.079644

Fermi level: -5.25458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81843    0.22143
  0   207     -5.70143    0.21970
  0   208     -5.57639    0.21367
  0   209     -5.40009    0.18017

  1   206     -5.57738    0.42750
  1   207     -5.32386    0.29626
  1   208     -5.21453    0.17831
  1   209     -5.05562    0.05347



Forces in eV/Ang:
  0 Cu    0.01340    0.00826    0.07883
  1 Cu   -0.00983   -0.03865   -0.16662
  2 Cu   -0.00111    0.00641    0.00955
  3 Cu    0.01957    0.01134   -0.02298
  4 Cu   -0.06342    0.08614   -0.01247
  5 Cu    0.05046   -0.05917   -0.11465
  6 Cu    0.00664   -0.00072    0.00338
  7 Cu   -0.02437   -0.00238    0.01476
  8 Cu    0.05886   -0.09064    0.00333
  9 Cu   -0.12870    0.09204   -0.07935
 10 Cu    0.00107    0.00221   -0.00806
 11 Cu    0.01363   -0.01855    0.00076
 12 Cu    0.07850   -0.00408    0.02244
 13 Cu   -0.00139    0.11489    0.02488
 14 Cu   -0.00589    0.00178    0.01071
 15 Cu    0.01132    0.02501   -0.00361
 16 Cu    0.03911    0.05355    0.04328
 17 Cu    0.03872   -0.01816    0.05663
 18 Cu   -0.00549    0.00612   -0.01654
 19 Cu    0.01155    0.00203   -0.00411
 20 Cu    0.00774    0.01612    0.05385
 21 Cu    0.09831    0.06319   -0.09480
 22 Cu    0.00672   -0.01421    0.00619
 23 Cu   -0.03417    0.01286   -0.01495
 24 Cu   -0.08983   -0.01294    0.01075
 25 Cu    0.01963   -0.03797   -0.02962
 26 Cu    0.01344   -0.00913   -0.01679
 27 Cu   -0.03097    0.04353    0.00491
 28 Cu    0.02733   -0.00008    0.06846
 29 Cu   -0.04858   -0.00216   -0.00881
 30 Cu   -0.00376    0.00194    0.00050
 31 Cu   -0.18934    0.13941    0.13317
 32 Cu   -0.06064   -0.05888    0.05910
 33 Cu    0.00226    0.08219   -0.12555
 34 Cu   -0.01030   -0.02164    0.00566
 35 Cu   -0.05421    0.26283   -0.16634
 36 N    -0.02778   -0.02632    0.07020
 37 O     0.00083    0.15382    0.07190
 38 C     0.01332    0.10930   -0.06563
 39 N    -0.01186    0.00116    0.00295

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      2.820038    3.166636   17.943216    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439132    2.414967   20.198169    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621775    2.788554   19.091877    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118742    0.629269   17.438282    ( 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  -5.17   +inf  -146.080441    2      1      
iter:   2  10:17:13  -6.18  -3.86  -146.079888    2      1      
iter:   3  10:18:53  -6.57  -4.17  -146.079752    2      1      
iter:   4  10:20:33  -5.65  -4.34  -146.079751    2      1      
iter:   5  10:22:12  -6.54  -4.77  -146.079738    2      1      
iter:   6  10:23:51  -6.80  -4.77  -146.079712    2      1      
iter:   7  10:25:30  -7.28  -4.93  -146.079733    2      1      
iter:   8  10:27:09  -6.99  -4.96  -146.079724    2      1      
iter:   9  10:28:47  -7.46  -5.00  -146.079726    2      1      

Converged after 9 iterations.

Dipole moment: (-0.426722, -5.003193, -0.571506) |e|*Ang

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

Kinetic:       -458.219437
Potential:     +336.931695
External:        +0.000000
XC:             -31.415783
Entropy (-ST):   -0.368532
Local:           +6.808064
--------------------------
Free energy:   -146.263992
Extrapolated:  -146.079726

Fermi level: -5.25704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82097    0.22143
  0   207     -5.70398    0.21971
  0   208     -5.57886    0.21367
  0   209     -5.40263    0.18020

  1   206     -5.57987    0.42751
  1   207     -5.32632    0.29626
  1   208     -5.21711    0.17843
  1   209     -5.05802    0.05344



Forces in eV/Ang:
  0 Cu    0.01333    0.00819    0.07757
  1 Cu   -0.01008   -0.03837   -0.16767
  2 Cu   -0.00173    0.00727    0.01147
  3 Cu    0.01485    0.00887   -0.02447
  4 Cu   -0.06344    0.08597   -0.01396
  5 Cu    0.05074   -0.05927   -0.11542
  6 Cu    0.00652   -0.00182    0.00500
  7 Cu   -0.02516   -0.00174    0.01641
  8 Cu    0.05884   -0.09045    0.00194
  9 Cu   -0.12854    0.09198   -0.08064
 10 Cu   -0.00063    0.00178   -0.00695
 11 Cu    0.01207   -0.02098    0.00195
 12 Cu    0.07853   -0.00400    0.02078
 13 Cu   -0.00103    0.11507    0.02371
 14 Cu   -0.00583    0.00452    0.01308
 15 Cu    0.01120    0.02496   -0.00266
 16 Cu    0.03911    0.05353    0.04205
 17 Cu    0.03875   -0.01779    0.05616
 18 Cu   -0.00408    0.00572   -0.01315
 19 Cu    0.01205    0.00396   -0.00595
 20 Cu    0.00800    0.01624    0.05247
 21 Cu    0.09870    0.06301   -0.09559
 22 Cu    0.00865   -0.01486    0.00813
 23 Cu   -0.03258    0.01122   -0.01396
 24 Cu   -0.08975   -0.01306    0.00931
 25 Cu    0.01951   -0.03803   -0.03079
 26 Cu    0.01370   -0.00848   -0.01472
 27 Cu   -0.02934    0.04306    0.00634
 28 Cu    0.02733   -0.00035    0.06712
 29 Cu   -0.04880   -0.00242   -0.00946
 30 Cu   -0.00507    0.00139    0.00466
 31 Cu   -0.19004    0.14297    0.13305
 32 Cu   -0.06087   -0.05862    0.05807
 33 Cu    0.00178    0.08192   -0.12625
 34 Cu   -0.01046   -0.02248    0.00724
 35 Cu   -0.05252    0.25995   -0.16608
 36 N    -0.01166   -0.00492    0.00605
 37 O     0.00323    0.15825    0.06156
 38 C    -0.00093    0.08414    0.01181
 39 N    -0.00832    0.00443    0.00016

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      2.819812    3.166594   17.943216    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439105    2.415130   20.197878    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621655    2.788564   19.091557    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118201    0.629425   17.438338    ( 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  -5.11   +inf  -146.080154    2      1      
iter:   2  10:37:26  -6.33  -4.17  -146.080010    2      1      
iter:   3  10:39:05  -5.94  -4.28  -146.079768    2      1      
iter:   4  10:40:44  -6.15  -4.71  -146.079741    2      1      
iter:   5  10:42:23  -6.53  -4.90  -146.079735    2      1      
iter:   6  10:44:03  -7.16  -4.99  -146.079730    2      1      
iter:   7  10:45:43  -7.18  -5.05  -146.079737    2      1      
iter:   8  10:47:22  -7.56  -5.33  -146.079739    2      1      

Converged after 8 iterations.

Dipole moment: (-0.427182, -5.001586, -0.572076) |e|*Ang

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

Kinetic:       -458.145234
Potential:     +336.869547
External:        +0.000000
XC:             -31.429159
Entropy (-ST):   -0.368497
Local:           +6.809356
--------------------------
Free energy:   -146.263987
Extrapolated:  -146.079739

Fermi level: -5.25718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82127    0.22144
  0   207     -5.70408    0.21970
  0   208     -5.57893    0.21366
  0   209     -5.40290    0.18025

  1   206     -5.57997    0.42750
  1   207     -5.32642    0.29622
  1   208     -5.21733    0.17852
  1   209     -5.05812    0.05342



Forces in eV/Ang:
  0 Cu    0.01338    0.00823    0.07896
  1 Cu   -0.00996   -0.03844   -0.16681
  2 Cu   -0.00129    0.00694    0.01076
  3 Cu    0.01383    0.00774   -0.02770
  4 Cu   -0.06343    0.08605   -0.01243
  5 Cu    0.05067   -0.05925   -0.11452
  6 Cu    0.00631   -0.00132    0.00447
  7 Cu   -0.02465   -0.00215    0.01393
  8 Cu    0.05891   -0.09050    0.00343
  9 Cu   -0.12859    0.09202   -0.07957
 10 Cu    0.00001    0.00192   -0.00715
 11 Cu    0.01294   -0.01969   -0.00079
 12 Cu    0.07851   -0.00404    0.02231
 13 Cu   -0.00117    0.11506    0.02471
 14 Cu   -0.00574    0.00345    0.01212
 15 Cu    0.00680    0.02657   -0.00234
 16 Cu    0.03914    0.05350    0.04343
 17 Cu    0.03880   -0.01792    0.05694
 18 Cu   -0.00446    0.00600   -0.01475
 19 Cu    0.01196    0.00295   -0.00692
 20 Cu    0.00783    0.01622    0.05398
 21 Cu    0.09860    0.06306   -0.09481
 22 Cu    0.00784   -0.01449    0.00773
 23 Cu   -0.03400    0.01262   -0.01669
 24 Cu   -0.08980   -0.01298    0.01083
 25 Cu    0.01954   -0.03801   -0.02978
 26 Cu    0.01326   -0.00855   -0.01547
 27 Cu   -0.03056    0.04326    0.00371
 28 Cu    0.02729   -0.00029    0.06862
 29 Cu   -0.04880   -0.00235   -0.00863
 30 Cu   -0.00450    0.00156    0.00298
 31 Cu   -0.19038    0.14203    0.13133
 32 Cu   -0.06076   -0.05875    0.05934
 33 Cu    0.00192    0.08195   -0.12545
 34 Cu   -0.01041   -0.02245    0.00639
 35 Cu   -0.05269    0.25971   -0.16672
 36 N    -0.00640    0.00355   -0.02023
 37 O     0.00183    0.15756    0.05897
 38 C    -0.00921    0.07442    0.03940
 39 N     0.00182    0.00327    0.00253

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      2.819842    3.166645   17.943066    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439053    2.415036   20.197912    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621599    2.788517   19.091584    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118338    0.629429   17.438324    ( 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  10:53:06  -5.89   +inf  -146.079741    2      1      
iter:   2  10:54:41  -7.07  -4.43  -146.079767    2      1      
iter:   3  10:56:18  -7.33  -4.73  -146.079769    2      1      
iter:   4  10:57:58  -6.40  -4.85  -146.079723    2      1      
iter:   5  10:59:38  -7.22  -5.05  -146.079724    2      1      
iter:   6  11:01:18  -7.83  -5.11  -146.079726    2      1      

Converged after 6 iterations.

Dipole moment: (-0.427131, -5.001744, -0.571644) |e|*Ang

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

Kinetic:       -458.221767
Potential:     +336.940706
External:        +0.000000
XC:             -31.418464
Entropy (-ST):   -0.368498
Local:           +6.804049
--------------------------
Free energy:   -146.263974
Extrapolated:  -146.079726

Fermi level: -5.25653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82066    0.22144
  0   207     -5.70344    0.21970
  0   208     -5.57820    0.21366
  0   209     -5.40222    0.18023

  1   206     -5.57931    0.42750
  1   207     -5.32580    0.29625
  1   208     -5.21667    0.17851
  1   209     -5.05748    0.05342



Forces in eV/Ang:
  0 Cu    0.01338    0.00821    0.07953
  1 Cu   -0.00990   -0.03853   -0.16624
  2 Cu   -0.00141    0.00682    0.01025
  3 Cu    0.01367    0.00705   -0.02730
  4 Cu   -0.06349    0.08608   -0.01184
  5 Cu    0.05064   -0.05918   -0.11411
  6 Cu    0.00661   -0.00121    0.00409
  7 Cu   -0.02538   -0.00144    0.01567
  8 Cu    0.05884   -0.09058    0.00400
  9 Cu   -0.12862    0.09204   -0.07911
 10 Cu    0.00034    0.00204   -0.00759
 11 Cu    0.01307   -0.02000    0.00158
 12 Cu    0.07854   -0.00408    0.02292
 13 Cu   -0.00126    0.11496    0.02527
 14 Cu   -0.00584    0.00303    0.01192
 15 Cu    0.00713    0.02696   -0.00011
 16 Cu    0.03912    0.05354    0.04401
 17 Cu    0.03874   -0.01797    0.05737
 18 Cu   -0.00485    0.00602   -0.01495
 19 Cu    0.01201    0.00390   -0.00758
 20 Cu    0.00788    0.01624    0.05449
 21 Cu    0.09848    0.06307   -0.09436
 22 Cu    0.00770   -0.01456    0.00696
 23 Cu   -0.03357    0.01221   -0.01414
 24 Cu   -0.08983   -0.01302    0.01137
 25 Cu    0.01956   -0.03802   -0.02934
 26 Cu    0.01358   -0.00886   -0.01594
 27 Cu   -0.03061    0.04329    0.00606
 28 Cu    0.02739   -0.00019    0.06915
 29 Cu   -0.04877   -0.00228   -0.00813
 30 Cu   -0.00438    0.00167    0.00237
 31 Cu   -0.18961    0.14141    0.13202
 32 Cu   -0.06076   -0.05875    0.05984
 33 Cu    0.00204    0.08203   -0.12496
 34 Cu   -0.01051   -0.02207    0.00629
 35 Cu   -0.05297    0.26069   -0.16719
 36 N    -0.00399    0.00208   -0.01326
 37 O     0.00281    0.15575    0.05950
 38 C    -0.00357    0.07949    0.02620
 39 N     0.01687   -0.00211    0.00233

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      2.820212    3.167004   17.941887    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438653    2.414239   20.197968    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621336    2.788293   19.091661    ( 0.0000,  0.0000,  0.0000)
  39 N      1.120536    0.629139   17.438201    ( 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  11:10:01  -4.65   +inf  -146.079766    3      1      
iter:   2  11:11:40  -5.59  -3.74  -146.079630    2      1      
iter:   3  11:13:20  -6.13  -4.03  -146.079664    2      1      
iter:   4  11:15:00  -5.46  -4.20  -146.079436    3      1      
iter:   5  11:16:40  -6.10  -4.42  -146.079444    2      1      
iter:   6  11:18:20  -6.22  -4.44  -146.079440    2      1      
iter:   7  11:20:00  -6.47  -4.70  -146.079419    2      1      
iter:   8  11:21:40  -7.00  -4.74  -146.079424    2      1      
iter:   9  11:23:19  -7.19  -4.93  -146.079433    2      1      
iter:  10  11:24:59  -6.91  -5.01  -146.079421    2      1      
iter:  11  11:26:38  -7.26  -5.13  -146.079425    2      1      
iter:  12  11:28:18  -7.73  -5.16  -146.079426    2      1      

Converged after 12 iterations.

Dipole moment: (-0.425075, -5.004638, -0.569306) |e|*Ang

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

Kinetic:       -458.333349
Potential:     +337.024215
External:        +0.000000
XC:             -31.388908
Entropy (-ST):   -0.368540
Local:           +6.802886
--------------------------
Free energy:   -146.263696
Extrapolated:  -146.079426

Fermi level: -5.25409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81761    0.22143
  0   207     -5.70103    0.21971
  0   208     -5.57597    0.21367
  0   209     -5.39944    0.18012

  1   206     -5.57691    0.42750
  1   207     -5.32356    0.29645
  1   208     -5.21388    0.17814
  1   209     -5.05501    0.05341



Forces in eV/Ang:
  0 Cu    0.01333    0.00819    0.07908
  1 Cu   -0.01003   -0.03847   -0.16634
  2 Cu   -0.00183    0.00689    0.01112
  3 Cu    0.02726    0.01756   -0.01524
  4 Cu   -0.06347    0.08611   -0.01224
  5 Cu    0.05053   -0.05916   -0.11430
  6 Cu    0.00653   -0.00146    0.00453
  7 Cu   -0.02426   -0.00299    0.01432
  8 Cu    0.05884   -0.09060    0.00358
  9 Cu   -0.12860    0.09188   -0.07930
 10 Cu   -0.00010    0.00160   -0.00733
 11 Cu    0.01242   -0.01973   -0.00014
 12 Cu    0.07850   -0.00401    0.02256
 13 Cu   -0.00110    0.11497    0.02513
 14 Cu   -0.00559    0.00336    0.01141
 15 Cu    0.02100    0.02007   -0.01120
 16 Cu    0.03910    0.05355    0.04355
 17 Cu    0.03872   -0.01787    0.05722
 18 Cu   -0.00506    0.00611   -0.01509
 19 Cu    0.00899    0.00299   -0.00615
 20 Cu    0.00786    0.01612    0.05412
 21 Cu    0.09855    0.06311   -0.09434
 22 Cu    0.00822   -0.01484    0.00726
 23 Cu   -0.03306    0.01152   -0.01624
 24 Cu   -0.08974   -0.01300    0.01107
 25 Cu    0.01951   -0.03802   -0.02957
 26 Cu    0.01380   -0.00873   -0.01576
 27 Cu   -0.02855    0.04350    0.00401
 28 Cu    0.02739   -0.00020    0.06872
 29 Cu   -0.04866   -0.00228   -0.00820
 30 Cu   -0.00409    0.00172    0.00246
 31 Cu   -0.18722    0.14050    0.13051
 32 Cu   -0.06077   -0.05868    0.05959
 33 Cu    0.00191    0.08203   -0.12508
 34 Cu   -0.01030   -0.02186    0.00700
 35 Cu   -0.05415    0.26773   -0.17191
 36 N    -0.03785   -0.03988    0.10770
 37 O     0.00755    0.16790    0.03302
 38 C     0.01216    0.10687   -0.05578
 39 N    -0.05647   -0.00036   -0.01023

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      2.819816    3.166690   17.942831    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438951    2.414947   20.197759    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621472    2.788458   19.091522    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118556    0.629421   17.438304    ( 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  -4.76   +inf  -146.080253    3      1      
iter:   2  11:35:30  -5.72  -3.89  -146.079882    2      1      
iter:   3  11:37:10  -6.29  -4.10  -146.079720    2      1      
iter:   4  11:38:49  -5.79  -4.21  -146.079722    3      1      
iter:   5  11:40:29  -5.96  -4.37  -146.079723    2      1      
iter:   6  11:42:08  -6.73  -4.41  -146.079704    2      1      
iter:   7  11:43:36  -6.87  -4.72  -146.079699    2      1      
iter:   8  11:45:02  -6.82  -4.93  -146.079686    2      1      
iter:   9  11:46:28  -7.77  -5.01  -146.079686    2      1      

Converged after 9 iterations.

Dipole moment: (-0.426688, -5.002101, -0.571322) |e|*Ang

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

Kinetic:       -458.362563
Potential:     +337.056294
External:        +0.000000
XC:             -31.403125
Entropy (-ST):   -0.368523
Local:           +6.813970
--------------------------
Free energy:   -146.263947
Extrapolated:  -146.079686

Fermi level: -5.25661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82066    0.22144
  0   207     -5.70346    0.21970
  0   208     -5.57828    0.21366
  0   209     -5.40217    0.18019

  1   206     -5.57938    0.42750
  1   207     -5.32583    0.29620
  1   208     -5.21674    0.17850
  1   209     -5.05759    0.05344



Forces in eV/Ang:
  0 Cu    0.01339    0.00823    0.07849
  1 Cu   -0.00957   -0.03860   -0.16689
  2 Cu   -0.00074    0.00720    0.01016
  3 Cu    0.01496    0.00682   -0.02649
  4 Cu   -0.06344    0.08605   -0.01296
  5 Cu    0.05072   -0.05909   -0.11467
  6 Cu    0.00665   -0.00063    0.00464
  7 Cu   -0.02612   -0.00043    0.01586
  8 Cu    0.05885   -0.09055    0.00306
  9 Cu   -0.12853    0.09228   -0.07949
 10 Cu    0.00144    0.00206   -0.00722
 11 Cu    0.01497   -0.01956    0.00160
 12 Cu    0.07857   -0.00405    0.02202
 13 Cu   -0.00151    0.11488    0.02471
 14 Cu   -0.00555    0.00235    0.01245
 15 Cu    0.00988    0.02495   -0.00054
 16 Cu    0.03923    0.05359    0.04306
 17 Cu    0.03877   -0.01816    0.05680
 18 Cu   -0.00504    0.00629   -0.01466
 19 Cu    0.01291    0.00443   -0.00785
 20 Cu    0.00782    0.01623    0.05363
 21 Cu    0.09825    0.06311   -0.09510
 22 Cu    0.00701   -0.01425    0.00800
 23 Cu   -0.03551    0.01417   -0.01392
 24 Cu   -0.08988   -0.01294    0.01038
 25 Cu    0.01950   -0.03801   -0.02972
 26 Cu    0.01258   -0.00881   -0.01510
 27 Cu   -0.03301    0.04325    0.00642
 28 Cu    0.02721   -0.00019    0.06829
 29 Cu   -0.04886   -0.00226   -0.00902
 30 Cu   -0.00430    0.00129    0.00275
 31 Cu   -0.18928    0.14010    0.13254
 32 Cu   -0.06068   -0.05893    0.05882
 33 Cu    0.00218    0.08198   -0.12572
 34 Cu   -0.01111   -0.02258    0.00631
 35 Cu   -0.05391    0.26223   -0.16796
 36 N    -0.00955   -0.00932    0.01930
 37 O     0.00438    0.15882    0.06333
 38 C     0.00027    0.08619    0.00469
 39 N    -0.00529   -0.00168    0.00409

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      2.819835    3.166642   17.943009    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438997    2.415040   20.197702    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621488    2.788424   19.091518    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118312    0.629426   17.438320    ( 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  11:55:34  -5.57   +inf  -146.080078    2      1      
iter:   2  11:56:59  -6.73  -4.21  -146.079841    2      1      
iter:   3  11:58:25  -7.15  -4.49  -146.079767    2      1      
iter:   4  11:59:51  -6.04  -4.58  -146.079707    2      1      
iter:   5  12:01:17  -6.86  -4.83  -146.079700    2      1      
iter:   6  12:02:43  -7.44  -4.91  -146.079697    2      1      

Converged after 6 iterations.

Dipole moment: (-0.426981, -5.001662, -0.571401) |e|*Ang

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

Kinetic:       -458.115030
Potential:     +336.841673
External:        +0.000000
XC:             -31.431750
Entropy (-ST):   -0.368510
Local:           +6.809665
--------------------------
Free energy:   -146.263952
Extrapolated:  -146.079697

Fermi level: -5.25663

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82062    0.22144
  0   207     -5.70348    0.21970
  0   208     -5.57841    0.21367
  0   209     -5.40228    0.18022

  1   206     -5.57941    0.42750
  1   207     -5.32584    0.29620
  1   208     -5.21676    0.17850
  1   209     -5.05759    0.05343



Forces in eV/Ang:
  0 Cu    0.01340    0.00824    0.07856
  1 Cu   -0.00976   -0.03855   -0.16690
  2 Cu   -0.00111    0.00669    0.01042
  3 Cu    0.01468    0.00836   -0.02687
  4 Cu   -0.06343    0.08606   -0.01279
  5 Cu    0.05063   -0.05916   -0.11478
  6 Cu    0.00648   -0.00091    0.00376
  7 Cu   -0.02391   -0.00264    0.01456
  8 Cu    0.05885   -0.09055    0.00306
  9 Cu   -0.12862    0.09205   -0.07961
 10 Cu    0.00065    0.00200   -0.00771
 11 Cu    0.01296   -0.01913   -0.00022
 12 Cu    0.07847   -0.00403    0.02205
 13 Cu   -0.00135    0.11502    0.02462
 14 Cu   -0.00576    0.00268    0.01125
 15 Cu    0.00572    0.02725   -0.00154
 16 Cu    0.03914    0.05350    0.04308
 17 Cu    0.03882   -0.01807    0.05660
 18 Cu   -0.00497    0.00603   -0.01554
 19 Cu    0.01098    0.00238   -0.00647
 20 Cu    0.00782    0.01617    0.05359
 21 Cu    0.09840    0.06310   -0.09495
 22 Cu    0.00721   -0.01435    0.00684
 23 Cu   -0.03387    0.01233   -0.01627
 24 Cu   -0.08978   -0.01296    0.01044
 25 Cu    0.01954   -0.03800   -0.02992
 26 Cu    0.01323   -0.00881   -0.01630
 27 Cu   -0.03024    0.04342    0.00409
 28 Cu    0.02730   -0.00019    0.06823
 29 Cu   -0.04880   -0.00223   -0.00889
 30 Cu   -0.00420    0.00170    0.00172
 31 Cu   -0.18989    0.14121    0.13183
 32 Cu   -0.06070   -0.05880    0.05895
 33 Cu    0.00211    0.08197   -0.12569
 34 Cu   -0.01041   -0.02211    0.00592
 35 Cu   -0.05298    0.26157   -0.16704
 36 N    -0.00582   -0.00334    0.00085
 37 O     0.00255    0.15524    0.06770
 38 C    -0.00030    0.08546    0.01068
 39 N     0.00605   -0.00079    0.00487

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      2.819840    3.166635   17.942996    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438976    2.415053   20.197615    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621441    2.788399   19.091403    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118198    0.629443   17.438371    ( 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  12:08:08  -6.27   +inf  -146.079878    2      1      
iter:   2  12:09:49  -7.22  -4.23  -146.079739    2      1      
iter:   3  12:11:31  -7.60  -4.50  -146.079705    2      1      

Converged after 3 iterations.

Dipole moment: (-0.427597, -5.002201, -0.571884) |e|*Ang

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

Kinetic:       -458.376981
Potential:     +337.079899
External:        +0.000000
XC:             -31.405509
Entropy (-ST):   -0.368493
Local:           +6.807132
--------------------------
Free energy:   -146.263951
Extrapolated:  -146.079705

Fermi level: -5.25604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82008    0.22144
  0   207     -5.70303    0.21971
  0   208     -5.57746    0.21364
  0   209     -5.40138    0.18011

  1   206     -5.57869    0.42747
  1   207     -5.32547    0.29641
  1   208     -5.21625    0.17858
  1   209     -5.05686    0.05336



Forces in eV/Ang:
  0 Cu    0.01321    0.00818    0.08149
  1 Cu   -0.01036   -0.03834   -0.16445
  2 Cu   -0.00204    0.00711    0.01063
  3 Cu    0.00973    0.00496   -0.02926
  4 Cu   -0.06358    0.08615   -0.00996
  5 Cu    0.05058   -0.05935   -0.11234
  6 Cu    0.00631   -0.00170    0.00557
  7 Cu   -0.02652   -0.00093    0.01538
  8 Cu    0.05891   -0.09068    0.00580
  9 Cu   -0.12855    0.09177   -0.07772
 10 Cu   -0.00025    0.00145   -0.00685
 11 Cu    0.01318   -0.02121    0.00091
 12 Cu    0.07866   -0.00414    0.02446
 13 Cu   -0.00085    0.11497    0.02686
 14 Cu   -0.00522    0.00403    0.01287
 15 Cu    0.01154    0.02459   -0.00261
 16 Cu    0.03900    0.05369    0.04572
 17 Cu    0.03864   -0.01758    0.05928
 18 Cu   -0.00427    0.00642   -0.01383
 19 Cu    0.01248    0.00785   -0.00942
 20 Cu    0.00791    0.01620    0.05623
 21 Cu    0.09872    0.06297   -0.09273
 22 Cu    0.00864   -0.01472    0.00885
 23 Cu   -0.03370    0.01308   -0.01423
 24 Cu   -0.08978   -0.01302    0.01320
 25 Cu    0.01959   -0.03793   -0.02785
 26 Cu    0.01361   -0.00862   -0.01462
 27 Cu   -0.03120    0.04308    0.00587
 28 Cu    0.02759   -0.00025    0.07088
 29 Cu   -0.04865   -0.00247   -0.00621
 30 Cu   -0.00465    0.00147    0.00431
 31 Cu   -0.18878    0.14213    0.13134
 32 Cu   -0.06085   -0.05863    0.06162
 33 Cu    0.00171    0.08196   -0.12298
 34 Cu   -0.01087   -0.02249    0.00678
 35 Cu   -0.05315    0.26096   -0.16774
 36 N    -0.00800    0.00073   -0.01672
 37 O    -0.00261    0.14912    0.07806
 38 C    -0.00476    0.08289    0.01323
 39 N     0.00717   -0.00042   -0.00242

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      2.819774    3.166677   17.942711    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438821    2.414960   20.197498    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621246    2.788350   19.091129    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118162    0.629474   17.438391    ( 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  -4.90   +inf  -146.080864    3      1      
iter:   2  12:27:21  -6.12  -3.57  -146.080190    2      1      
iter:   3  12:29:01  -6.52  -3.79  -146.080033    2      1      
iter:   4  12:30:40  -5.43  -3.91  -146.079665    2      1      
iter:   5  12:32:19  -6.28  -4.62  -146.079681    2      1      
iter:   6  12:33:59  -6.74  -4.75  -146.079683    2      1      
iter:   7  12:35:38  -7.07  -5.17  -146.079677    2      1      
iter:   8  12:37:14  -8.02  -5.34  -146.079674    2      1      

Converged after 8 iterations.

Dipole moment: (-0.427227, -5.001290, -0.571235) |e|*Ang

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

Kinetic:       -458.190773
Potential:     +336.913926
External:        +0.000000
XC:             -31.422395
Entropy (-ST):   -0.368479
Local:           +6.803808
--------------------------
Free energy:   -146.263913
Extrapolated:  -146.079674

Fermi level: -5.25643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82046    0.22144
  0   207     -5.70332    0.21970
  0   208     -5.57817    0.21366
  0   209     -5.40211    0.18023

  1   206     -5.57923    0.42750
  1   207     -5.32567    0.29622
  1   208     -5.21660    0.17854
  1   209     -5.05732    0.05340



Forces in eV/Ang:
  0 Cu    0.01335    0.00824    0.07865
  1 Cu   -0.01004   -0.03848   -0.16659
  2 Cu   -0.00154    0.00674    0.01039
  3 Cu    0.01385    0.00790   -0.02705
  4 Cu   -0.06345    0.08608   -0.01274
  5 Cu    0.05054   -0.05921   -0.11433
  6 Cu    0.00647   -0.00139    0.00383
  7 Cu   -0.02453   -0.00245    0.01526
  8 Cu    0.05890   -0.09058    0.00310
  9 Cu   -0.12862    0.09189   -0.07936
 10 Cu   -0.00002    0.00202   -0.00763
 11 Cu    0.01280   -0.01955    0.00062
 12 Cu    0.07851   -0.00407    0.02201
 13 Cu   -0.00110    0.11503    0.02493
 14 Cu   -0.00596    0.00298    0.01137
 15 Cu    0.00545    0.02733   -0.00029
 16 Cu    0.03906    0.05353    0.04311
 17 Cu    0.03878   -0.01790    0.05711
 18 Cu   -0.00493    0.00602   -0.01557
 19 Cu    0.01118    0.00318   -0.00681
 20 Cu    0.00785    0.01617    0.05362
 21 Cu    0.09854    0.06308   -0.09454
 22 Cu    0.00773   -0.01452    0.00685
 23 Cu   -0.03370    0.01206   -0.01518
 24 Cu   -0.08977   -0.01299    0.01048
 25 Cu    0.01955   -0.03795   -0.02951
 26 Cu    0.01377   -0.00877   -0.01623
 27 Cu   -0.02990    0.04355    0.00517
 28 Cu    0.02741   -0.00023    0.06827
 29 Cu   -0.04867   -0.00230   -0.00836
 30 Cu   -0.00419    0.00186    0.00192
 31 Cu   -0.18931    0.14117    0.13134
 32 Cu   -0.06077   -0.05872    0.05902
 33 Cu    0.00200    0.08198   -0.12521
 34 Cu   -0.01023   -0.02193    0.00604
 35 Cu   -0.05307    0.26245   -0.16865
 36 N    -0.01294   -0.00248   -0.00798
 37 O    -0.00122    0.15341    0.06164
 38 C    -0.00727    0.08061    0.02114
 39 N     0.01244   -0.00121    0.00373

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      2.819152    3.166880   17.940878    ( 0.0000,  0.0000,  0.0000)
  37 O      2.437769    2.414432   20.196400    ( 0.0000,  0.0000,  0.0000)
  38 C      2.619880    2.788088   19.089320    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118158    0.629638   17.438748    ( 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  12:43:05  -4.52   +inf  -146.079440    3      1      
iter:   2  12:44:46  -5.47  -4.05  -146.079501    2      1      
iter:   3  12:46:27  -6.16  -4.22  -146.079553    2      1      
iter:   4  12:48:08  -6.06  -4.35  -146.079490    2      1      
iter:   5  12:49:50  -6.45  -4.47  -146.079486    2      1      
iter:   6  12:51:31  -6.60  -4.47  -146.079463    2      1      
iter:   7  12:53:12  -6.63  -4.77  -146.079457    2      1      
iter:   8  12:54:53  -6.64  -4.85  -146.079465    2      1      
iter:   9  12:56:34  -7.20  -5.00  -146.079466    2      1      
iter:  10  12:58:14  -7.31  -5.05  -146.079463    2      1      
iter:  11  12:59:54  -7.09  -5.14  -146.079471    2      1      
iter:  12  13:01:34  -7.95  -5.23  -146.079471    2      1      

Converged after 12 iterations.

Dipole moment: (-0.427762, -4.999839, -0.571170) |e|*Ang

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

Kinetic:       -458.254826
Potential:     +336.962929
External:        +0.000000
XC:             -31.407199
Entropy (-ST):   -0.368412
Local:           +6.803830
--------------------------
Free energy:   -146.263677
Extrapolated:  -146.079471

Fermi level: -5.25593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81978    0.22143
  0   207     -5.70285    0.21971
  0   208     -5.57770    0.21367
  0   209     -5.40160    0.18023

  1   206     -5.57871    0.42750
  1   207     -5.32523    0.29628
  1   208     -5.21618    0.17863
  1   209     -5.05657    0.05328



Forces in eV/Ang:
  0 Cu    0.01323    0.00829    0.07971
  1 Cu   -0.01036   -0.03847   -0.16622
  2 Cu   -0.00176    0.00691    0.01105
  3 Cu    0.01764    0.00932   -0.02545
  4 Cu   -0.06343    0.08611   -0.01156
  5 Cu    0.05031   -0.05929   -0.11399
  6 Cu    0.00633   -0.00166    0.00433
  7 Cu   -0.02474   -0.00247    0.01390
  8 Cu    0.05897   -0.09064    0.00427
  9 Cu   -0.12860    0.09170   -0.07897
 10 Cu   -0.00031    0.00182   -0.00699
 11 Cu    0.01322   -0.01914   -0.00032
 12 Cu    0.07851   -0.00409    0.02310
 13 Cu   -0.00083    0.11501    0.02533
 14 Cu   -0.00580    0.00299    0.01151
 15 Cu    0.00331    0.02736   -0.00043
 16 Cu    0.03899    0.05358    0.04415
 17 Cu    0.03883   -0.01779    0.05759
 18 Cu   -0.00515    0.00627   -0.01573
 19 Cu    0.00864    0.00168   -0.01140
 20 Cu    0.00780    0.01609    0.05476
 21 Cu    0.09862    0.06319   -0.09420
 22 Cu    0.00816   -0.01462    0.00731
 23 Cu   -0.03475    0.01277   -0.01728
 24 Cu   -0.08967   -0.01297    0.01166
 25 Cu    0.01956   -0.03791   -0.02909
 26 Cu    0.01382   -0.00861   -0.01586
 27 Cu   -0.02993    0.04384    0.00379
 28 Cu    0.02744   -0.00023    0.06947
 29 Cu   -0.04849   -0.00238   -0.00791
 30 Cu   -0.00383    0.00186    0.00183
 31 Cu   -0.18609    0.13932    0.12752
 32 Cu   -0.06079   -0.05869    0.06014
 33 Cu    0.00188    0.08206   -0.12481
 34 Cu   -0.01029   -0.02202    0.00643
 35 Cu   -0.05368    0.27197   -0.17833
 36 N    -0.00750   -0.01135    0.03078
 37 O     0.01321    0.17599   -0.00124
 38 C    -0.00596    0.07072    0.05935
 39 N     0.00830   -0.00918   -0.00448

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      2.819705    3.166701   17.942412    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438641    2.414861   20.197310    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621037    2.788302   19.090889    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118236    0.629471   17.438397    ( 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  13:05:55  -4.64   +inf  -146.079899    3      1      
iter:   2  13:07:37  -5.62  -4.09  -146.079755    2      1      
iter:   3  13:09:19  -6.22  -4.18  -146.079639    2      1      
iter:   4  13:11:01  -6.04  -4.37  -146.079663    2      1      
iter:   5  13:12:44  -6.51  -4.49  -146.079670    2      1      
iter:   6  13:14:26  -6.70  -4.51  -146.079655    2      1      
iter:   7  13:16:08  -6.70  -4.83  -146.079662    2      1      
iter:   8  13:17:49  -6.52  -4.85  -146.079633    2      1      
iter:   9  13:19:31  -7.14  -4.97  -146.079632    2      1      
iter:  10  13:21:11  -7.18  -5.02  -146.079640    1      1      
iter:  11  13:22:51  -7.12  -5.21  -146.079646    2      1      
iter:  12  13:24:31  -7.98  -5.28  -146.079643    2      1      

Converged after 12 iterations.

Dipole moment: (-0.427329, -5.001400, -0.571143) |e|*Ang

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

Kinetic:       -458.233907
Potential:     +336.945311
External:        +0.000000
XC:             -31.416592
Entropy (-ST):   -0.368472
Local:           +6.809782
--------------------------
Free energy:   -146.263879
Extrapolated:  -146.079643

Fermi level: -5.25634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82033    0.22144
  0   207     -5.70324    0.21970
  0   208     -5.57810    0.21367
  0   209     -5.40202    0.18023

  1   206     -5.57914    0.42750
  1   207     -5.32558    0.29623
  1   208     -5.21650    0.17853
  1   209     -5.05720    0.05339



Forces in eV/Ang:
  0 Cu    0.01322    0.00827    0.07842
  1 Cu   -0.01029   -0.03849   -0.16697
  2 Cu   -0.00183    0.00654    0.01052
  3 Cu    0.01360    0.00791   -0.02614
  4 Cu   -0.06342    0.08606   -0.01305
  5 Cu    0.05044   -0.05933   -0.11485
  6 Cu    0.00633   -0.00143    0.00425
  7 Cu   -0.02483   -0.00238    0.01552
  8 Cu    0.05892   -0.09062    0.00282
  9 Cu   -0.12866    0.09185   -0.07979
 10 Cu   -0.00030    0.00184   -0.00749
 11 Cu    0.01305   -0.01981    0.00057
 12 Cu    0.07851   -0.00411    0.02172
 13 Cu   -0.00096    0.11501    0.02444
 14 Cu   -0.00580    0.00305    0.01163
 15 Cu    0.00704    0.02644   -0.00062
 16 Cu    0.03897    0.05360    0.04282
 17 Cu    0.03876   -0.01784    0.05656
 18 Cu   -0.00477    0.00613   -0.01505
 19 Cu    0.01126    0.00450   -0.00560
 20 Cu    0.00784    0.01610    0.05328
 21 Cu    0.09863    0.06313   -0.09509
 22 Cu    0.00785   -0.01447    0.00731
 23 Cu   -0.03375    0.01239   -0.01423
 24 Cu   -0.08965   -0.01298    0.01021
 25 Cu    0.01963   -0.03794   -0.02985
 26 Cu    0.01388   -0.00885   -0.01548
 27 Cu   -0.02977    0.04342    0.00556
 28 Cu    0.02745   -0.00019    0.06800
 29 Cu   -0.04853   -0.00235   -0.00888
 30 Cu   -0.00419    0.00194    0.00264
 31 Cu   -0.18890    0.14102    0.13102
 32 Cu   -0.06077   -0.05869    0.05876
 33 Cu    0.00194    0.08212   -0.12562
 34 Cu   -0.01004   -0.02189    0.00659
 35 Cu   -0.05368    0.26353   -0.16880
 36 N    -0.01264   -0.00488    0.00624
 37 O     0.00298    0.15823    0.05497
 38 C    -0.00533    0.08147    0.02127
 39 N     0.00911   -0.00213    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      2.819827    3.166668   17.942761    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438827    2.414922   20.197525    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621285    2.788336   19.091260    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118345    0.629422   17.438337    ( 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  13:28:49  -5.71   +inf  -146.079791    2      1      
iter:   2  13:30:31  -6.74  -4.36  -146.079688    2      1      
iter:   3  13:32:13  -7.23  -4.63  -146.079653    2      1      
iter:   4  13:33:55  -6.35  -4.79  -146.079675    2      1      
iter:   5  13:35:37  -7.16  -5.05  -146.079672    2      1      
iter:   6  13:37:19  -7.60  -5.11  -146.079673    2      1      

Converged after 6 iterations.

Dipole moment: (-0.427400, -5.001924, -0.571344) |e|*Ang

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

Kinetic:       -458.187274
Potential:     +336.905892
External:        +0.000000
XC:             -31.422694
Entropy (-ST):   -0.368480
Local:           +6.808643
--------------------------
Free energy:   -146.263913
Extrapolated:  -146.079673

Fermi level: -5.25626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82022    0.22144
  0   207     -5.70318    0.21970
  0   208     -5.57799    0.21366
  0   209     -5.40187    0.18021

  1   206     -5.57904    0.42750
  1   207     -5.32557    0.29629
  1   208     -5.21638    0.17849
  1   209     -5.05715    0.05340



Forces in eV/Ang:
  0 Cu    0.01318    0.00829    0.07944
  1 Cu   -0.01042   -0.03846   -0.16633
  2 Cu   -0.00187    0.00660    0.01085
  3 Cu    0.01460    0.00802   -0.02691
  4 Cu   -0.06344    0.08607   -0.01200
  5 Cu    0.05039   -0.05938   -0.11415
  6 Cu    0.00636   -0.00175    0.00414
  7 Cu   -0.02469   -0.00251    0.01419
  8 Cu    0.05894   -0.09066    0.00383
  9 Cu   -0.12868    0.09175   -0.07922
 10 Cu   -0.00069    0.00195   -0.00731
 11 Cu    0.01234   -0.01955    0.00021
 12 Cu    0.07849   -0.00412    0.02265
 13 Cu   -0.00081    0.11505    0.02509
 14 Cu   -0.00593    0.00348    0.01183
 15 Cu    0.00711    0.02648   -0.00210
 16 Cu    0.03890    0.05358    0.04373
 17 Cu    0.03878   -0.01776    0.05729
 18 Cu   -0.00454    0.00614   -0.01479
 19 Cu    0.01046    0.00302   -0.00845
 20 Cu    0.00781    0.01607    0.05425
 21 Cu    0.09873    0.06315   -0.09433
 22 Cu    0.00839   -0.01461    0.00714
 23 Cu   -0.03323    0.01210   -0.01614
 24 Cu   -0.08958   -0.01297    0.01127
 25 Cu    0.01963   -0.03793   -0.02927
 26 Cu    0.01399   -0.00876   -0.01576
 27 Cu   -0.02936    0.04318    0.00431
 28 Cu    0.02754   -0.00019    0.06891
 29 Cu   -0.04851   -0.00240   -0.00812
 30 Cu   -0.00445    0.00192    0.00265
 31 Cu   -0.18862    0.14129    0.13134
 32 Cu   -0.06078   -0.05862    0.05971
 33 Cu    0.00187    0.08211   -0.12490
 34 Cu   -0.01011   -0.02205    0.00658
 35 Cu   -0.05280    0.26345   -0.16854
 36 N    -0.00170   -0.00026    0.00729
 37 O     0.00883    0.15935    0.06475
 38 C     0.00719    0.08987    0.01402
 39 N     0.00828   -0.00273   -0.00085

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      2.820218    3.166775   17.943114    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439170    2.414908   20.197618    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621784    2.788454   19.091497    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118470    0.629349   17.438187    ( 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  13:44:28  -5.44   +inf  -146.079761    2      1      
iter:   2  13:46:10  -6.56  -4.39  -146.079717    2      1      
iter:   3  13:47:53  -6.30  -4.49  -146.079652    2      1      
iter:   4  13:49:34  -6.69  -4.97  -146.079666    2      1      
iter:   5  13:51:15  -6.90  -5.10  -146.079676    2      1      
iter:   6  13:52:54  -7.28  -5.18  -146.079681    2      1      
iter:   7  13:54:29  -7.60  -5.22  -146.079685    2      1      

Converged after 7 iterations.

Dipole moment: (-0.426924, -5.002339, -0.571199) |e|*Ang

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

Kinetic:       -458.160344
Potential:     +336.884709
External:        +0.000000
XC:             -31.427709
Entropy (-ST):   -0.368481
Local:           +6.807901
--------------------------
Free energy:   -146.263925
Extrapolated:  -146.079685

Fermi level: -5.25630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82042    0.22144
  0   207     -5.70322    0.21971
  0   208     -5.57809    0.21367
  0   209     -5.40202    0.18025

  1   206     -5.57913    0.42750
  1   207     -5.32555    0.29624
  1   208     -5.21638    0.17845
  1   209     -5.05726    0.05343



Forces in eV/Ang:
  0 Cu    0.01320    0.00829    0.07893
  1 Cu   -0.01033   -0.03847   -0.16675
  2 Cu   -0.00192    0.00665    0.01067
  3 Cu    0.01457    0.00898   -0.02673
  4 Cu   -0.06341    0.08609   -0.01248
  5 Cu    0.05035   -0.05936   -0.11451
  6 Cu    0.00639   -0.00170    0.00410
  7 Cu   -0.02394   -0.00262    0.01381
  8 Cu    0.05897   -0.09066    0.00334
  9 Cu   -0.12867    0.09175   -0.07957
 10 Cu   -0.00046    0.00190   -0.00758
 11 Cu    0.01292   -0.01958   -0.00079
 12 Cu    0.07851   -0.00414    0.02219
 13 Cu   -0.00084    0.11507    0.02475
 14 Cu   -0.00587    0.00346    0.01190
 15 Cu    0.00837    0.02622   -0.00297
 16 Cu    0.03890    0.05360    0.04328
 17 Cu    0.03878   -0.01783    0.05688
 18 Cu   -0.00460    0.00601   -0.01449
 19 Cu    0.01122    0.00361   -0.00673
 20 Cu    0.00779    0.01607    0.05378
 21 Cu    0.09865    0.06316   -0.09476
 22 Cu    0.00817   -0.01455    0.00715
 23 Cu   -0.03283    0.01172   -0.01590
 24 Cu   -0.08962   -0.01296    0.01075
 25 Cu    0.01959   -0.03785   -0.02960
 26 Cu    0.01395   -0.00874   -0.01562
 27 Cu   -0.02943    0.04302    0.00387
 28 Cu    0.02751   -0.00018    0.06848
 29 Cu   -0.04844   -0.00240   -0.00856
 30 Cu   -0.00444    0.00180    0.00265
 31 Cu   -0.19020    0.14177    0.13103
 32 Cu   -0.06078   -0.05866    0.05924
 33 Cu    0.00195    0.08210   -0.12538
 34 Cu   -0.01010   -0.02189    0.00665
 35 Cu   -0.05355    0.26066   -0.16716
 36 N    -0.01078   -0.00166   -0.00488
 37 O     0.00183    0.15287    0.07439
 38 C     0.00074    0.08599    0.01525
 39 N     0.00387    0.00181    0.00342

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      2.821288    3.167071   17.944020    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440089    2.414707   20.198127    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623224    2.788678   19.092405    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118656    0.629284   17.437690    ( 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  13:58:48  -4.78   +inf  -146.079834    2      1      
iter:   2  14:00:28  -5.75  -4.23  -146.079736    2      1      
iter:   3  14:02:08  -6.34  -4.37  -146.079666    2      1      
iter:   4  14:03:50  -5.66  -4.53  -146.079728    2      1      
iter:   5  14:05:31  -6.56  -4.64  -146.079729    2      1      
iter:   6  14:07:13  -7.26  -4.65  -146.079729    1      1      
iter:   7  14:08:54  -6.70  -4.65  -146.079680    2      1      
iter:   8  14:10:34  -6.35  -4.81  -146.079662    2      1      
iter:   9  14:12:14  -7.26  -4.89  -146.079661    2      1      
iter:  10  14:13:52  -7.57  -4.93  -146.079658    2      1      

Converged after 10 iterations.

Dipole moment: (-0.426358, -5.002750, -0.571489) |e|*Ang

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

Kinetic:       -458.153704
Potential:     +336.881235
External:        +0.000000
XC:             -31.430562
Entropy (-ST):   -0.368551
Local:           +6.807649
--------------------------
Free energy:   -146.263933
Extrapolated:  -146.079658

Fermi level: -5.25666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82125    0.22144
  0   207     -5.70359    0.21971
  0   208     -5.57839    0.21366
  0   209     -5.40231    0.18022

  1   206     -5.57950    0.42751
  1   207     -5.32581    0.29613
  1   208     -5.21675    0.17845
  1   209     -5.05784    0.05353



Forces in eV/Ang:
  0 Cu    0.01357    0.00816    0.07891
  1 Cu   -0.00909   -0.03851   -0.16665
  2 Cu   -0.00081    0.00730    0.00917
  3 Cu    0.01229    0.00657   -0.02922
  4 Cu   -0.06345    0.08612   -0.01246
  5 Cu    0.05091   -0.05884   -0.11440
  6 Cu    0.00651   -0.00034    0.00412
  7 Cu   -0.02411   -0.00088    0.01451
  8 Cu    0.05879   -0.09048    0.00362
  9 Cu   -0.12853    0.09249   -0.07912
 10 Cu    0.00219    0.00183   -0.00819
 11 Cu    0.01469   -0.01915   -0.00086
 12 Cu    0.07859   -0.00402    0.02268
 13 Cu   -0.00192    0.11486    0.02515
 14 Cu   -0.00519    0.00247    0.01185
 15 Cu    0.01069    0.02603   -0.00374
 16 Cu    0.03939    0.05361    0.04363
 17 Cu    0.03875   -0.01840    0.05681
 18 Cu   -0.00490    0.00600   -0.01503
 19 Cu    0.01319    0.00496   -0.00633
 20 Cu    0.00795    0.01638    0.05421
 21 Cu    0.09813    0.06291   -0.09464
 22 Cu    0.00642   -0.01431    0.00700
 23 Cu   -0.03323    0.01245   -0.01506
 24 Cu   -0.09009   -0.01311    0.01093
 25 Cu    0.01941   -0.03812   -0.02970
 26 Cu    0.01228   -0.00892   -0.01607
 27 Cu   -0.03205    0.04252    0.00410
 28 Cu    0.02717   -0.00018    0.06866
 29 Cu   -0.04905   -0.00210   -0.00856
 30 Cu   -0.00430    0.00094    0.00164
 31 Cu   -0.19185    0.14078    0.13188
 32 Cu   -0.06075   -0.05904    0.05936
 33 Cu    0.00233    0.08182   -0.12561
 34 Cu   -0.01123   -0.02250    0.00553
 35 Cu   -0.05458    0.25633   -0.16388
 36 N    -0.01018   -0.00733    0.00131
 37 O     0.00499    0.14985    0.08828
 38 C     0.01013    0.09162    0.00440
 39 N     0.01125    0.00503    0.01183

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      2.820714    3.166915   17.943533    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439632    2.414809   20.197893    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622501    2.788555   19.091916    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118470    0.629371   17.437987    ( 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  14:21:47  -5.16   +inf  -146.079905    2      1      
iter:   2  14:23:28  -6.23  -4.36  -146.079814    2      1      
iter:   3  14:25:09  -6.81  -4.47  -146.079758    2      1      
iter:   4  14:26:50  -5.92  -4.56  -146.079678    2      1      
iter:   5  14:28:32  -6.80  -4.92  -146.079675    2      1      
iter:   6  14:30:13  -6.79  -4.98  -146.079662    2      1      
iter:   7  14:31:54  -7.12  -5.02  -146.079664    2      1      
iter:   8  14:33:31  -7.26  -5.11  -146.079671    2      1      
iter:   9  14:35:08  -7.94  -5.34  -146.079671    2      1      

Converged after 9 iterations.

Dipole moment: (-0.427155, -5.002131, -0.571628) |e|*Ang

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

Kinetic:       -458.155400
Potential:     +336.883178
External:        +0.000000
XC:             -31.428331
Entropy (-ST):   -0.368520
Local:           +6.805142
--------------------------
Free energy:   -146.263931
Extrapolated:  -146.079671

Fermi level: -5.25685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82117    0.22144
  0   207     -5.70376    0.21971
  0   208     -5.57859    0.21366
  0   209     -5.40249    0.18022

  1   206     -5.57967    0.42750
  1   207     -5.32606    0.29620
  1   208     -5.21695    0.17847
  1   209     -5.05791    0.05348



Forces in eV/Ang:
  0 Cu    0.01323    0.00829    0.07855
  1 Cu   -0.01007   -0.03833   -0.16678
  2 Cu   -0.00127    0.00675    0.01085
  3 Cu    0.01311    0.00660   -0.02819
  4 Cu   -0.06342    0.08602   -0.01291
  5 Cu    0.05068   -0.05925   -0.11454
  6 Cu    0.00663   -0.00157    0.00419
  7 Cu   -0.02514   -0.00221    0.01514
  8 Cu    0.05885   -0.09063    0.00301
  9 Cu   -0.12857    0.09193   -0.07965
 10 Cu   -0.00011    0.00239   -0.00689
 11 Cu    0.01236   -0.01940    0.00169
 12 Cu    0.07852   -0.00405    0.02196
 13 Cu   -0.00109    0.11509    0.02468
 14 Cu   -0.00618    0.00319    0.01208
 15 Cu    0.00823    0.02576   -0.00259
 16 Cu    0.03897    0.05361    0.04300
 17 Cu    0.03871   -0.01789    0.05687
 18 Cu   -0.00467    0.00599   -0.01493
 19 Cu    0.01161    0.00296   -0.00938
 20 Cu    0.00791    0.01611    0.05352
 21 Cu    0.09866    0.06300   -0.09479
 22 Cu    0.00796   -0.01456    0.00719
 23 Cu   -0.03398    0.01258   -0.01596
 24 Cu   -0.08966   -0.01298    0.01041
 25 Cu    0.01954   -0.03799   -0.02981
 26 Cu    0.01360   -0.00883   -0.01582
 27 Cu   -0.02976    0.04338    0.00530
 28 Cu    0.02743   -0.00018    0.06817
 29 Cu   -0.04873   -0.00241   -0.00873
 30 Cu   -0.00457    0.00171    0.00246
 31 Cu   -0.18912    0.14180    0.13357
 32 Cu   -0.06077   -0.05871    0.05892
 33 Cu    0.00182    0.08200   -0.12549
 34 Cu   -0.01044   -0.02217    0.00643
 35 Cu   -0.05167    0.26053   -0.16567
 36 N    -0.01427   -0.00498   -0.00654
 37 O    -0.00006    0.15364    0.07663
 38 C    -0.00165    0.08491    0.01387
 39 N     0.00627   -0.00043    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      2.819447    3.166563   17.942428    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438541    2.414996   20.197365    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620829    2.788224   19.090989    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118190    0.629376   17.438498    ( 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  14:41:19  -4.69   +inf  -146.079602    2      1      
iter:   2  14:42:56  -5.63  -4.19  -146.079662    2      1      
iter:   3  14:44:34  -6.30  -4.34  -146.079707    2      1      
iter:   4  14:46:12  -6.27  -4.44  -146.079664    2      1      
iter:   5  14:47:49  -6.70  -4.55  -146.079662    2      1      
iter:   6  14:49:27  -6.74  -4.56  -146.079657    2      1      
iter:   7  14:51:07  -6.59  -4.91  -146.079657    2      1      
iter:   8  14:52:46  -6.84  -4.93  -146.079673    2      1      
iter:   9  14:54:24  -7.04  -5.07  -146.079678    2      1      
iter:  10  14:56:00  -8.08  -5.19  -146.079673    2      1      

Converged after 10 iterations.

Dipole moment: (-0.426869, -5.002206, -0.570849) |e|*Ang

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

Kinetic:       -458.162161
Potential:     +336.885783
External:        +0.000000
XC:             -31.424251
Entropy (-ST):   -0.368460
Local:           +6.805186
--------------------------
Free energy:   -146.263903
Extrapolated:  -146.079673

Fermi level: -5.25599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81979    0.22143
  0   207     -5.70277    0.21970
  0   208     -5.57783    0.21367
  0   209     -5.40171    0.18025

  1   206     -5.57880    0.42750
  1   207     -5.32525    0.29624
  1   208     -5.21615    0.17854
  1   209     -5.05682    0.05337



Forces in eV/Ang:
  0 Cu    0.01342    0.00822    0.07856
  1 Cu   -0.01004   -0.03854   -0.16693
  2 Cu   -0.00095    0.00727    0.01120
  3 Cu    0.01500    0.00858   -0.02708
  4 Cu   -0.06354    0.08625   -0.01266
  5 Cu    0.05011   -0.05914   -0.11468
  6 Cu    0.00723   -0.00172    0.00388
  7 Cu   -0.02428   -0.00261    0.01475
  8 Cu    0.05915   -0.09058    0.00306
  9 Cu   -0.12856    0.09167   -0.07996
 10 Cu    0.00015    0.00292   -0.00720
 11 Cu    0.01251   -0.01971    0.00112
 12 Cu    0.07852   -0.00430    0.02195
 13 Cu   -0.00093    0.11500    0.02449
 14 Cu   -0.00651    0.00313    0.01235
 15 Cu    0.00500    0.02808   -0.00060
 16 Cu    0.03893    0.05350    0.04312
 17 Cu    0.03889   -0.01804    0.05673
 18 Cu   -0.00511    0.00548   -0.01491
 19 Cu    0.01093    0.00012   -0.00831
 20 Cu    0.00752    0.01619    0.05360
 21 Cu    0.09824    0.06320   -0.09500
 22 Cu    0.00802   -0.01450    0.00724
 23 Cu   -0.03325    0.01232   -0.01635
 24 Cu   -0.08986   -0.01290    0.01034
 25 Cu    0.01939   -0.03766   -0.03002
 26 Cu    0.01366   -0.00895   -0.01600
 27 Cu   -0.03033    0.04307    0.00510
 28 Cu    0.02763   -0.00025    0.06821
 29 Cu   -0.04832   -0.00240   -0.00902
 30 Cu   -0.00477    0.00149    0.00217
 31 Cu   -0.18927    0.14054    0.13235
 32 Cu   -0.06068   -0.05867    0.05889
 33 Cu    0.00224    0.08197   -0.12595
 34 Cu   -0.01075   -0.02199    0.00647
 35 Cu   -0.05296    0.26446   -0.16942
 36 N    -0.00512   -0.00083    0.00499
 37 O     0.00273    0.15577    0.06282
 38 C     0.00154    0.08643    0.01033
 39 N     0.01080    0.00121   -0.00307

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      2.819992    3.166716   17.942864    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438979    2.414906   20.197593    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621539    2.788362   19.091346    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118335    0.629393   17.438260    ( 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  15:02:45  -5.12   +inf  -146.079883    2      1      
iter:   2  15:04:24  -6.23  -4.21  -146.079770    2      1      
iter:   3  15:06:02  -6.50  -4.39  -146.079681    2      1      
iter:   4  15:07:41  -6.16  -4.65  -146.079665    2      1      
iter:   5  15:09:20  -6.59  -4.80  -146.079666    2      1      
iter:   6  15:10:58  -6.52  -4.95  -146.079682    2      1      
iter:   7  15:12:36  -7.12  -5.13  -146.079683    1      1      
iter:   8  15:14:14  -7.16  -5.19  -146.079670    2      1      
iter:   9  15:15:50  -7.76  -5.45  -146.079668    2      1      

Converged after 9 iterations.

Dipole moment: (-0.426844, -5.002128, -0.571259) |e|*Ang

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

Kinetic:       -458.164240
Potential:     +336.886843
External:        +0.000000
XC:             -31.425055
Entropy (-ST):   -0.368495
Local:           +6.807032
--------------------------
Free energy:   -146.263915
Extrapolated:  -146.079668

Fermi level: -5.25630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82040    0.22144
  0   207     -5.70322    0.21971
  0   208     -5.57805    0.21366
  0   209     -5.40199    0.18024

  1   206     -5.57911    0.42750
  1   207     -5.32552    0.29621
  1   208     -5.21643    0.17850
  1   209     -5.05724    0.05342



Forces in eV/Ang:
  0 Cu    0.01339    0.00817    0.07896
  1 Cu   -0.00985   -0.03864   -0.16671
  2 Cu   -0.00157    0.00656    0.01028
  3 Cu    0.01400    0.00768   -0.02704
  4 Cu   -0.06341    0.08610   -0.01234
  5 Cu    0.05055   -0.05914   -0.11455
  6 Cu    0.00625   -0.00096    0.00417
  7 Cu   -0.02491   -0.00205    0.01470
  8 Cu    0.05882   -0.09052    0.00355
  9 Cu   -0.12866    0.09202   -0.07941
 10 Cu    0.00060    0.00176   -0.00740
 11 Cu    0.01355   -0.01911   -0.00017
 12 Cu    0.07851   -0.00409    0.02245
 13 Cu   -0.00128    0.11497    0.02488
 14 Cu   -0.00539    0.00258    0.01186
 15 Cu    0.00732    0.02659   -0.00123
 16 Cu    0.03918    0.05357    0.04339
 17 Cu    0.03883   -0.01798    0.05679
 18 Cu   -0.00485    0.00626   -0.01491
 19 Cu    0.01168    0.00377   -0.00611
 20 Cu    0.00786    0.01622    0.05400
 21 Cu    0.09844    0.06312   -0.09483
 22 Cu    0.00730   -0.01425    0.00728
 23 Cu   -0.03406    0.01300   -0.01485
 24 Cu   -0.08981   -0.01305    0.01088
 25 Cu    0.01957   -0.03801   -0.02956
 26 Cu    0.01335   -0.00891   -0.01564
 27 Cu   -0.03084    0.04333    0.00469
 28 Cu    0.02723   -0.00012    0.06869
 29 Cu   -0.04875   -0.00217   -0.00856
 30 Cu   -0.00409    0.00172    0.00234
 31 Cu   -0.18967    0.14049    0.13070
 32 Cu   -0.06071   -0.05882    0.05926
 33 Cu    0.00211    0.08200   -0.12546
 34 Cu   -0.01037   -0.02196    0.00657
 35 Cu   -0.05395    0.26179   -0.16793
 36 N    -0.01048   -0.00387    0.00417
 37 O     0.00300    0.15481    0.06681
 38 C     0.00035    0.08681    0.01433
 39 N     0.01060   -0.00040    0.00408

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      2.820381    3.166810   17.943300    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439379    2.414840   20.197807    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622158    2.788502   19.091716    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118459    0.629387   17.438130    ( 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  15:19:47  -5.48   +inf  -146.079723    2      1      
iter:   2  15:21:26  -6.46  -4.69  -146.079703    2      1      
iter:   3  15:23:05  -6.91  -4.79  -146.079678    1      1      
iter:   4  15:24:44  -6.33  -4.89  -146.079684    2      1      
iter:   5  15:26:23  -7.21  -4.98  -146.079684    2      1      
iter:   6  15:28:02  -8.19  -4.99  -146.079682    2      1      

Converged after 6 iterations.

Dipole moment: (-0.427266, -5.002304, -0.571581) |e|*Ang

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

Kinetic:       -458.151938
Potential:     +336.875765
External:        +0.000000
XC:             -31.427430
Entropy (-ST):   -0.368507
Local:           +6.808174
--------------------------
Free energy:   -146.263935
Extrapolated:  -146.079682

Fermi level: -5.25685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82112    0.22144
  0   207     -5.70379    0.21971
  0   208     -5.57860    0.21366
  0   209     -5.40265    0.18027

  1   206     -5.57975    0.42752
  1   207     -5.32601    0.29614
  1   208     -5.21692    0.17843
  1   209     -5.05792    0.05348



Forces in eV/Ang:
  0 Cu    0.01354    0.00800    0.07838
  1 Cu   -0.00966   -0.03910   -0.16707
  2 Cu   -0.00156    0.00588    0.01097
  3 Cu    0.01567    0.00714   -0.02631
  4 Cu   -0.06344    0.08620   -0.01292
  5 Cu    0.05018   -0.05894   -0.11495
  6 Cu    0.00596   -0.00056    0.00406
  7 Cu   -0.02564   -0.00248    0.01482
  8 Cu    0.05889   -0.09037    0.00307
  9 Cu   -0.12884    0.09213   -0.07955
 10 Cu    0.00094    0.00192   -0.00675
 11 Cu    0.01323   -0.01839    0.00096
 12 Cu    0.07850   -0.00428    0.02192
 13 Cu   -0.00134    0.11483    0.02466
 14 Cu   -0.00520    0.00138    0.01219
 15 Cu    0.00674    0.02628   -0.00098
 16 Cu    0.03927    0.05349    0.04268
 17 Cu    0.03919   -0.01806    0.05628
 18 Cu   -0.00511    0.00685   -0.01493
 19 Cu    0.01021    0.00070   -0.00921
 20 Cu    0.00762    0.01640    0.05333
 21 Cu    0.09826    0.06340   -0.09512
 22 Cu    0.00703   -0.01386    0.00748
 23 Cu   -0.03515    0.01490   -0.01578
 24 Cu   -0.08991   -0.01313    0.01037
 25 Cu    0.01948   -0.03807   -0.02961
 26 Cu    0.01310   -0.00926   -0.01545
 27 Cu   -0.03114    0.04341    0.00545
 28 Cu    0.02716   -0.00008    0.06815
 29 Cu   -0.04876   -0.00193   -0.00886
 30 Cu   -0.00355    0.00198    0.00193
 31 Cu   -0.18767    0.13974    0.13321
 32 Cu   -0.06055   -0.05880    0.05859
 33 Cu    0.00249    0.08201   -0.12577
 34 Cu   -0.01042   -0.02165    0.00704
 35 Cu   -0.05175    0.26360   -0.16593
 36 N     0.01214    0.00315    0.01432
 37 O     0.01794    0.15712    0.07216
 38 C     0.02086    0.09202    0.02028
 39 N     0.01288   -0.00412    0.00090

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      2.821204    3.167065   17.943687    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439887    2.414712   20.197893    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622845    2.788526   19.092047    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118548    0.629238   17.437905    ( 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  15:34:12  -5.09   +inf  -146.079848    2      1      
iter:   2  15:35:50  -6.19  -4.29  -146.079772    2      1      
iter:   3  15:37:28  -6.01  -4.40  -146.079656    2      1      
iter:   4  15:39:07  -6.89  -4.80  -146.079661    2      1      
iter:   5  15:40:47  -6.61  -4.83  -146.079648    2      1      
iter:   6  15:42:25  -6.50  -4.94  -146.079642    2      1      
iter:   7  15:44:03  -7.47  -5.16  -146.079640    2      1      

Converged after 7 iterations.

Dipole moment: (-0.426518, -5.003386, -0.571508) |e|*Ang

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

Kinetic:       -458.157274
Potential:     +336.882498
External:        +0.000000
XC:             -31.428767
Entropy (-ST):   -0.368527
Local:           +6.808166
--------------------------
Free energy:   -146.263903
Extrapolated:  -146.079640

Fermi level: -5.25665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82113    0.22144
  0   207     -5.70361    0.21971
  0   208     -5.57837    0.21366
  0   209     -5.40231    0.18022

  1   206     -5.57951    0.42751
  1   207     -5.32583    0.29616
  1   208     -5.21674    0.17845
  1   209     -5.05775    0.05349



Forces in eV/Ang:
  0 Cu    0.01346    0.00810    0.07882
  1 Cu   -0.00973   -0.03884   -0.16685
  2 Cu   -0.00173    0.00633    0.01029
  3 Cu    0.01317    0.00725   -0.02785
  4 Cu   -0.06345    0.08614   -0.01251
  5 Cu    0.05038   -0.05904   -0.11467
  6 Cu    0.00615   -0.00084    0.00411
  7 Cu   -0.02454   -0.00210    0.01450
  8 Cu    0.05882   -0.09051    0.00338
  9 Cu   -0.12874    0.09208   -0.07950
 10 Cu    0.00075    0.00177   -0.00746
 11 Cu    0.01322   -0.01910    0.00033
 12 Cu    0.07854   -0.00416    0.02230
 13 Cu   -0.00129    0.11491    0.02479
 14 Cu   -0.00518    0.00239    0.01210
 15 Cu    0.00955    0.02584   -0.00303
 16 Cu    0.03920    0.05357    0.04317
 17 Cu    0.03897   -0.01803    0.05658
 18 Cu   -0.00483    0.00647   -0.01439
 19 Cu    0.01137    0.00319   -0.00798
 20 Cu    0.00779    0.01629    0.05377
 21 Cu    0.09833    0.06324   -0.09490
 22 Cu    0.00730   -0.01412    0.00719
 23 Cu   -0.03348    0.01293   -0.01518
 24 Cu   -0.08987   -0.01309    0.01071
 25 Cu    0.01951   -0.03802   -0.02967
 26 Cu    0.01330   -0.00908   -0.01569
 27 Cu   -0.03087    0.04297    0.00458
 28 Cu    0.02725   -0.00010    0.06846
 29 Cu   -0.04874   -0.00211   -0.00867
 30 Cu   -0.00410    0.00166    0.00218
 31 Cu   -0.18972    0.14162    0.13246
 32 Cu   -0.06067   -0.05882    0.05908
 33 Cu    0.00229    0.08200   -0.12555
 34 Cu   -0.01058   -0.02184    0.00647
 35 Cu   -0.05277    0.25914   -0.16455
 36 N    -0.00726   -0.00680    0.00237
 37 O     0.00610    0.15033    0.07888
 38 C     0.01125    0.08891    0.00904
 39 N     0.00905    0.00151    0.00452

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      2.821408    3.167086   17.943733    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440031    2.414651   20.198006    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623091    2.788521   19.092100    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118506    0.629242   17.437867    ( 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  15:50:06  -5.86   +inf  -146.079718    2      1      
iter:   2  15:51:45  -7.03  -4.64  -146.079686    2      1      
iter:   3  15:53:26  -6.76  -4.77  -146.079644    2      1      
iter:   4  15:55:02  -7.01  -5.10  -146.079641    2      1      
iter:   5  15:56:40  -7.30  -5.19  -146.079637    2      1      
iter:   6  15:58:16  -7.31  -5.45  -146.079634    2      1      
iter:   7  15:59:52  -8.10  -5.57  -146.079634    2      1      

Converged after 7 iterations.

Dipole moment: (-0.426424, -5.003211, -0.571543) |e|*Ang

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

Kinetic:       -458.174568
Potential:     +336.899688
External:        +0.000000
XC:             -31.425333
Entropy (-ST):   -0.368523
Local:           +6.804841
--------------------------
Free energy:   -146.263895
Extrapolated:  -146.079634

Fermi level: -5.25670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82119    0.22144
  0   207     -5.70364    0.21971
  0   208     -5.57845    0.21366
  0   209     -5.40232    0.18021

  1   206     -5.57955    0.42751
  1   207     -5.32590    0.29618
  1   208     -5.21680    0.17847
  1   209     -5.05781    0.05350



Forces in eV/Ang:
  0 Cu    0.01336    0.00824    0.07876
  1 Cu   -0.00989   -0.03847   -0.16672
  2 Cu   -0.00141    0.00679    0.01024
  3 Cu    0.01151    0.00686   -0.02849
  4 Cu   -0.06342    0.08606   -0.01263
  5 Cu    0.05065   -0.05920   -0.11451
  6 Cu    0.00647   -0.00122    0.00421
  7 Cu   -0.02462   -0.00184    0.01547
  8 Cu    0.05883   -0.09059    0.00321
  9 Cu   -0.12863    0.09198   -0.07952
 10 Cu    0.00039    0.00201   -0.00741
 11 Cu    0.01340   -0.01970    0.00078
 12 Cu    0.07853   -0.00405    0.02215
 13 Cu   -0.00125    0.11507    0.02476
 14 Cu   -0.00581    0.00309    0.01207
 15 Cu    0.01069    0.02560   -0.00281
 16 Cu    0.03911    0.05360    0.04320
 17 Cu    0.03872   -0.01799    0.05684
 18 Cu   -0.00470    0.00594   -0.01466
 19 Cu    0.01226    0.00401   -0.00621
 20 Cu    0.00792    0.01616    0.05369
 21 Cu    0.09851    0.06301   -0.09478
 22 Cu    0.00748   -0.01445    0.00725
 23 Cu   -0.03339    0.01218   -0.01433
 24 Cu   -0.08979   -0.01301    0.01055
 25 Cu    0.01956   -0.03795   -0.02981
 26 Cu    0.01343   -0.00873   -0.01577
 27 Cu   -0.03065    0.04313    0.00556
 28 Cu    0.02731   -0.00016    0.06834
 29 Cu   -0.04873   -0.00230   -0.00864
 30 Cu   -0.00441    0.00162    0.00247
 31 Cu   -0.18997    0.14128    0.13280
 32 Cu   -0.06078   -0.05882    0.05905
 33 Cu    0.00205    0.08198   -0.12546
 34 Cu   -0.01043   -0.02215    0.00640
 35 Cu   -0.05351    0.25860   -0.16461
 36 N    -0.02673   -0.01242    0.00360
 37 O    -0.00092    0.15231    0.08057
 38 C     0.00087    0.08871    0.00678
 39 N     0.00659    0.00689    0.01086

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      2.843565    3.169204   17.948611    ( 0.0000,  0.0000,  0.0000)
  37 O      2.455811    2.407801   20.210843    ( 0.0000,  0.0000,  0.0000)
  38 C      2.650432    2.787889   19.097830    ( 0.0000,  0.0000,  0.0000)
  39 N      1.113560    0.629972   17.433883    ( 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  -2.32   +inf  -146.110105    3      1      
iter:   2  16:06:57  -3.25  -2.90  -146.096342    3      1      
iter:   3  16:08:36  -3.92  -3.09  -146.090436    3      1      
iter:   4  16:10:15  -3.55  -3.17  -146.075272    3      1      
iter:   5  16:11:54  -4.13  -3.27  -146.074036    3      1      
iter:   6  16:13:33  -4.35  -3.31  -146.072461    3      1      
iter:   7  16:15:12  -4.40  -3.55  -146.071098    3      1      
iter:   8  16:16:50  -4.45  -3.63  -146.071096    2      1      
iter:   9  16:18:29  -4.95  -3.82  -146.071147    2      1      
iter:  10  16:20:07  -4.84  -3.83  -146.070197    3      1      
iter:  11  16:21:45  -5.26  -4.03  -146.070247    2      1      
iter:  12  16:23:23  -5.62  -4.02  -146.070198    2      1      
iter:  13  16:25:02  -5.60  -4.23  -146.070248    2      1      
iter:  14  16:26:40  -6.70  -4.34  -146.070235    2      1      
iter:  15  16:28:18  -7.29  -4.36  -146.070226    2      1      
iter:  16  16:29:57  -5.54  -4.38  -146.070270    2      1      
iter:  17  16:31:35  -6.24  -4.58  -146.070296    2      1      
iter:  18  16:33:13  -6.92  -4.62  -146.070264    2      1      
iter:  19  16:34:52  -7.32  -4.73  -146.070239    2      1      
iter:  20  16:36:27  -7.10  -4.75  -146.070213    2      1      
iter:  21  16:38:02  -7.53  -4.81  -146.070208    2      1      

Converged after 21 iterations.

Dipole moment: (-0.435245, -4.990837, -0.593588) |e|*Ang

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

Kinetic:       -459.208010
Potential:     +337.707486
External:        +0.000000
XC:             -31.178429
Entropy (-ST):   -0.368563
Local:           +6.793026
--------------------------
Free energy:   -146.254490
Extrapolated:  -146.070208

Fermi level: -5.28083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.85282    0.22150
  0   207     -5.72826    0.21972
  0   208     -5.60222    0.21363
  0   209     -5.42636    0.18018

  1   206     -5.60447    0.42764
  1   207     -5.34888    0.29504
  1   208     -5.24166    0.17924
  1   209     -5.08395    0.05445



Forces in eV/Ang:
  0 Cu    0.01329    0.00830    0.07962
  1 Cu   -0.00921   -0.03851   -0.16688
  2 Cu   -0.00197    0.00443    0.00835
  3 Cu   -0.04473   -0.02499   -0.07397
  4 Cu   -0.06328    0.08611   -0.01183
  5 Cu    0.05104   -0.05923   -0.11399
  6 Cu    0.00429   -0.00153    0.00413
  7 Cu   -0.02419   -0.00287    0.01483
  8 Cu    0.05919   -0.09062    0.00385
  9 Cu   -0.12884    0.09231   -0.07962
 10 Cu   -0.00065    0.00281   -0.00620
 11 Cu    0.01492   -0.01970    0.00016
 12 Cu    0.07898   -0.00453    0.02266
 13 Cu   -0.00161    0.11561    0.02421
 14 Cu   -0.00573    0.00373    0.01282
 15 Cu   -0.00434    0.03319    0.00178
 16 Cu    0.03911    0.05410    0.04345
 17 Cu    0.03869   -0.01849    0.05658
 18 Cu   -0.00217    0.00537   -0.01198
 19 Cu    0.01475    0.01208   -0.02070
 20 Cu    0.00801    0.01635    0.05317
 21 Cu    0.09853    0.06276   -0.09468
 22 Cu    0.00627   -0.01248    0.00651
 23 Cu   -0.03219    0.01207   -0.01527
 24 Cu   -0.08999   -0.01329    0.01071
 25 Cu    0.01942   -0.03770   -0.03054
 26 Cu    0.01214   -0.00821   -0.01471
 27 Cu   -0.02994    0.04332    0.00461
 28 Cu    0.02706   -0.00003    0.06857
 29 Cu   -0.04880   -0.00255   -0.00944
 30 Cu   -0.00469    0.00131    0.00136
 31 Cu   -0.18143    0.13971    0.13068
 32 Cu   -0.06113   -0.05918    0.05903
 33 Cu    0.00256    0.08190   -0.12588
 34 Cu   -0.00893   -0.02207    0.00577
 35 Cu   -0.05061    0.23370   -0.14648
 36 N    -0.26760   -0.11131    0.10841
 37 O     0.15301    0.39548   -0.80796
 38 C    -0.20375   -0.15238    0.66473
 39 N     0.19363    0.00966    0.09179

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      2.821661    3.167020   17.943818    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440319    2.414549   20.198244    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623600    2.788525   19.092223    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118494    0.629294   17.437859    ( 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  16:46:49  -2.34   +inf  -146.139579    4      1      
iter:   2  16:48:27  -3.27  -2.82  -146.112038    3      1      
iter:   3  16:50:05  -3.91  -3.05  -146.102099    3      1      
iter:   4  16:51:43  -3.42  -3.14  -146.086586    3      1      
iter:   5  16:53:21  -4.00  -3.25  -146.084792    3      1      
iter:   6  16:54:59  -4.22  -3.30  -146.081454    3      1      
iter:   7  16:56:38  -4.41  -3.53  -146.080710    3      1      
iter:   8  16:58:16  -4.46  -3.65  -146.080455    2      1      
iter:   9  16:59:55  -5.07  -3.81  -146.080382    2      1      
iter:  10  17:01:33  -4.70  -3.80  -146.079777    3      1      
iter:  11  17:03:11  -5.26  -4.01  -146.079868    2      1      
iter:  12  17:04:49  -5.62  -4.02  -146.079670    2      1      
iter:  13  17:06:28  -5.52  -4.15  -146.079745    2      1      
iter:  14  17:08:06  -6.23  -4.30  -146.079741    2      1      
iter:  15  17:09:45  -5.85  -4.36  -146.079606    2      1      
iter:  16  17:11:23  -5.91  -4.50  -146.079610    2      1      
iter:  17  17:13:02  -6.86  -4.58  -146.079619    2      1      
iter:  18  17:14:40  -7.23  -4.66  -146.079617    2      1      
iter:  19  17:16:18  -7.15  -4.70  -146.079599    2      1      
iter:  20  17:17:57  -6.57  -4.76  -146.079611    2      1      
iter:  21  17:19:31  -7.56  -4.77  -146.079612    2      1      

Converged after 21 iterations.

Dipole moment: (-0.426839, -5.002826, -0.571412) |e|*Ang

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

Kinetic:       -458.192421
Potential:     +336.908944
External:        +0.000000
XC:             -31.422161
Entropy (-ST):   -0.368571
Local:           +6.810312
--------------------------
Free energy:   -146.263898
Extrapolated:  -146.079612

Fermi level: -5.25713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82173    0.22144
  0   207     -5.70421    0.21971
  0   208     -5.57894    0.21367
  0   209     -5.40267    0.18018

  1   206     -5.58002    0.42751
  1   207     -5.32627    0.29613
  1   208     -5.21729    0.17853
  1   209     -5.05826    0.05351



Forces in eV/Ang:
  0 Cu    0.01338    0.00827    0.07561
  1 Cu   -0.00964   -0.03831   -0.16751
  2 Cu   -0.00241    0.00703    0.01077
  3 Cu    0.01147    0.00699   -0.02676
  4 Cu   -0.06348    0.08607   -0.01559
  5 Cu    0.05074   -0.05899   -0.11540
  6 Cu    0.00575   -0.00117    0.00581
  7 Cu   -0.02404   -0.00078    0.01720
  8 Cu    0.05882   -0.09066    0.00019
  9 Cu   -0.12836    0.09193   -0.08043
 10 Cu    0.00090    0.00103   -0.00590
 11 Cu    0.01289   -0.02039    0.00134
 12 Cu    0.07869   -0.00394    0.01920
 13 Cu   -0.00126    0.11511    0.02398
 14 Cu   -0.00464    0.00388    0.01482
 15 Cu    0.01180    0.02670   -0.00183
 16 Cu    0.03916    0.05368    0.04034
 17 Cu    0.03871   -0.01804    0.05594
 18 Cu   -0.00428    0.00591   -0.01209
 19 Cu    0.01178    0.00513   -0.00599
 20 Cu    0.00814    0.01622    0.05084
 21 Cu    0.09829    0.06290   -0.09553
 22 Cu    0.00741   -0.01441    0.00881
 23 Cu   -0.03116    0.01055   -0.01076
 24 Cu   -0.08998   -0.01307    0.00755
 25 Cu    0.01932   -0.03785   -0.03078
 26 Cu    0.01352   -0.00847   -0.01425
 27 Cu   -0.03144    0.04215    0.00696
 28 Cu    0.02732   -0.00029    0.06538
 29 Cu   -0.04880   -0.00238   -0.00909
 30 Cu   -0.00414    0.00087    0.00550
 31 Cu   -0.19165    0.14186    0.13324
 32 Cu   -0.06099   -0.05884    0.05619
 33 Cu    0.00200    0.08174   -0.12621
 34 Cu   -0.01084   -0.02190    0.00765
 35 Cu   -0.05475    0.25747   -0.16455
 36 N    -0.01183   -0.01289    0.01714
 37 O     0.00581    0.15469    0.07578
 38 C     0.02693    0.08640    0.01620
 39 N     0.00680    0.01456    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      2.821834    3.166949   17.943904    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440479    2.414497   20.198364    ( 0.0000,  0.0000,  0.0000)
  38 C      2.624161    2.788496   19.092321    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118494    0.629473   17.437912    ( 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  -4.98   +inf  -146.080287    3      1      
iter:   2  17:27:12  -6.20  -3.97  -146.080109    2      1      
iter:   3  17:28:51  -6.70  -4.08  -146.079981    2      1      
iter:   4  17:30:29  -5.55  -4.16  -146.079615    2      1      
iter:   5  17:32:04  -6.27  -4.82  -146.079611    2      1      
iter:   6  17:33:38  -6.83  -5.07  -146.079607    2      1      
iter:   7  17:35:13  -7.39  -5.23  -146.079607    1      1      
iter:   8  17:36:47  -7.68  -5.32  -146.079620    2      1      

Converged after 8 iterations.

Dipole moment: (-0.427464, -5.001036, -0.572263) |e|*Ang

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

Kinetic:       -458.191830
Potential:     +336.912027
External:        +0.000000
XC:             -31.420603
Entropy (-ST):   -0.368526
Local:           +6.805049
--------------------------
Free energy:   -146.263883
Extrapolated:  -146.079620

Fermi level: -5.25752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82218    0.22144
  0   207     -5.70444    0.21971
  0   208     -5.57926    0.21366
  0   209     -5.40318    0.18022

  1   206     -5.58038    0.42751
  1   207     -5.32670    0.29616
  1   208     -5.21761    0.17846
  1   209     -5.05871    0.05354



Forces in eV/Ang:
  0 Cu    0.01335    0.00827    0.07855
  1 Cu   -0.00983   -0.03850   -0.16662
  2 Cu   -0.00103    0.00668    0.01050
  3 Cu    0.01360    0.00732   -0.02845
  4 Cu   -0.06342    0.08607   -0.01277
  5 Cu    0.05061   -0.05919   -0.11442
  6 Cu    0.00643   -0.00108    0.00416
  7 Cu   -0.02446   -0.00200    0.01417
  8 Cu    0.05891   -0.09060    0.00308
  9 Cu   -0.12864    0.09203   -0.07941
 10 Cu    0.00043    0.00223   -0.00711
 11 Cu    0.01317   -0.01933   -0.00019
 12 Cu    0.07859   -0.00409    0.02203
 13 Cu   -0.00130    0.11505    0.02487
 14 Cu   -0.00602    0.00297    0.01216
 15 Cu    0.00871    0.02611   -0.00310
 16 Cu    0.03911    0.05360    0.04304
 17 Cu    0.03873   -0.01807    0.05694
 18 Cu   -0.00461    0.00585   -0.01463
 19 Cu    0.01267    0.00414   -0.00731
 20 Cu    0.00785    0.01619    0.05351
 21 Cu    0.09844    0.06306   -0.09474
 22 Cu    0.00722   -0.01433    0.00721
 23 Cu   -0.03375    0.01248   -0.01583
 24 Cu   -0.08983   -0.01300    0.01042
 25 Cu    0.01956   -0.03794   -0.02973
 26 Cu    0.01322   -0.00869   -0.01587
 27 Cu   -0.03056    0.04312    0.00430
 28 Cu    0.02731   -0.00018    0.06818
 29 Cu   -0.04870   -0.00231   -0.00862
 30 Cu   -0.00445    0.00165    0.00237
 31 Cu   -0.19020    0.14166    0.13208
 32 Cu   -0.06078   -0.05884    0.05883
 33 Cu    0.00212    0.08202   -0.12542
 34 Cu   -0.01020   -0.02225    0.00661
 35 Cu   -0.05270    0.25712   -0.16386
 36 N    -0.02533   -0.00785    0.00176
 37 O     0.00382    0.16140    0.05516
 38 C    -0.00653    0.07956    0.03477
 39 N     0.00751    0.00134    0.00811

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      2.821607    3.166798   17.943950    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440409    2.414543   20.198289    ( 0.0000,  0.0000,  0.0000)
  38 C      2.624405    2.788455   19.092397    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118574    0.629673   17.438080    ( 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  17:40:47  -5.96   +inf  -146.079572    2      1      
iter:   2  17:42:26  -6.87  -4.63  -146.079568    2      1      
iter:   3  17:44:05  -6.75  -4.72  -146.079593    2      1      
iter:   4  17:45:45  -7.34  -5.00  -146.079608    2      1      
iter:   5  17:47:24  -7.75  -5.15  -146.079614    2      1      

Converged after 5 iterations.

Dipole moment: (-0.428521, -4.999160, -0.573002) |e|*Ang

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

Kinetic:       -458.164491
Potential:     +336.886309
External:        +0.000000
XC:             -31.425907
Entropy (-ST):   -0.368551
Local:           +6.808751
--------------------------
Free energy:   -146.263889
Extrapolated:  -146.079614

Fermi level: -5.25823

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82270    0.22144
  0   207     -5.70508    0.21970
  0   208     -5.57996    0.21366
  0   209     -5.40380    0.18019

  1   206     -5.58106    0.42750
  1   207     -5.32742    0.29617
  1   208     -5.21831    0.17845
  1   209     -5.05946    0.05356



Forces in eV/Ang:
  0 Cu    0.01339    0.00826    0.07913
  1 Cu   -0.00987   -0.03855   -0.16672
  2 Cu   -0.00146    0.00642    0.00990
  3 Cu    0.01474    0.00869   -0.02662
  4 Cu   -0.06341    0.08607   -0.01229
  5 Cu    0.05065   -0.05921   -0.11456
  6 Cu    0.00618   -0.00104    0.00403
  7 Cu   -0.02427   -0.00210    0.01500
  8 Cu    0.05889   -0.09057    0.00353
  9 Cu   -0.12868    0.09205   -0.07946
 10 Cu    0.00031    0.00193   -0.00760
 11 Cu    0.01354   -0.01976   -0.00023
 12 Cu    0.07853   -0.00408    0.02251
 13 Cu   -0.00136    0.11501    0.02479
 14 Cu   -0.00579    0.00288    0.01194
 15 Cu    0.00918    0.02681   -0.00181
 16 Cu    0.03911    0.05356    0.04353
 17 Cu    0.03868   -0.01805    0.05671
 18 Cu   -0.00458    0.00609   -0.01484
 19 Cu    0.01343    0.00589   -0.00506
 20 Cu    0.00783    0.01618    0.05397
 21 Cu    0.09849    0.06305   -0.09481
 22 Cu    0.00728   -0.01428    0.00694
 23 Cu   -0.03322    0.01215   -0.01438
 24 Cu   -0.08982   -0.01299    0.01090
 25 Cu    0.01964   -0.03802   -0.02964
 26 Cu    0.01347   -0.00880   -0.01572
 27 Cu   -0.03044    0.04306    0.00507
 28 Cu    0.02730   -0.00017    0.06863
 29 Cu   -0.04869   -0.00225   -0.00869
 30 Cu   -0.00421    0.00182    0.00231
 31 Cu   -0.19076    0.14058    0.13278
 32 Cu   -0.06075   -0.05883    0.05935
 33 Cu    0.00211    0.08209   -0.12544
 34 Cu   -0.01013   -0.02198    0.00648
 35 Cu   -0.05405    0.25658   -0.16296
 36 N    -0.02214   -0.00528   -0.00637
 37 O     0.00488    0.16090    0.05683
 38 C    -0.00953    0.07750    0.03549
 39 N     0.00418    0.00043    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      2.816619    3.164063   17.944246    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438797    2.415634   20.196756    ( 0.0000,  0.0000,  0.0000)
  38 C      2.628192    2.787946   19.093172    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119451    0.633675   17.441897    ( 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  17:58:51  -3.57   +inf  -146.079560    3      1      
iter:   2  18:00:30  -4.43  -3.66  -146.079295    2      1      
iter:   3  18:02:08  -4.53  -3.70  -146.078643    3      1      
iter:   4  18:03:47  -5.40  -3.95  -146.078589    2      1      
iter:   5  18:05:27  -5.97  -4.03  -146.078600    2      1      
iter:   6  18:06:59  -5.65  -4.03  -146.078546    3      1      
iter:   7  18:08:31  -5.41  -4.09  -146.078406    2      1      
iter:   8  18:10:03  -6.24  -4.23  -146.078396    2      1      
iter:   9  18:11:35  -6.24  -4.25  -146.078345    2      1      
iter:  10  18:13:07  -6.04  -4.43  -146.078330    2      1      
iter:  11  18:14:39  -6.30  -4.48  -146.078354    2      1      
iter:  12  18:16:11  -7.27  -4.56  -146.078348    2      1      
iter:  13  18:17:42  -6.40  -4.56  -146.078339    2      1      
iter:  14  18:19:14  -6.57  -4.79  -146.078362    2      1      
iter:  15  18:20:41  -7.47  -4.85  -146.078346    2      1      

Converged after 15 iterations.

Dipole moment: (-0.443904, -4.966489, -0.572129) |e|*Ang

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

Kinetic:       -457.944284
Potential:     +336.715517
External:        +0.000000
XC:             -31.476030
Entropy (-ST):   -0.368761
Local:           +6.810831
--------------------------
Free energy:   -146.262727
Extrapolated:  -146.078346

Fermi level: -5.25707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82055    0.22143
  0   207     -5.70357    0.21969
  0   208     -5.57826    0.21362
  0   209     -5.40275    0.18023

  1   206     -5.57946    0.42743
  1   207     -5.32658    0.29649
  1   208     -5.21702    0.17832
  1   209     -5.05862    0.05371



Forces in eV/Ang:
  0 Cu    0.01341    0.00831    0.07979
  1 Cu   -0.00992   -0.03846   -0.16630
  2 Cu   -0.00045    0.00602    0.01021
  3 Cu    0.06927    0.03063    0.01564
  4 Cu   -0.06349    0.08596   -0.01182
  5 Cu    0.05067   -0.05933   -0.11401
  6 Cu    0.00603   -0.00086    0.00210
  7 Cu   -0.02474   -0.00367    0.01767
  8 Cu    0.05889   -0.09056    0.00442
  9 Cu   -0.12886    0.09194   -0.07884
 10 Cu    0.00025    0.00256   -0.00711
 11 Cu    0.00938   -0.01713    0.00595
 12 Cu    0.07853   -0.00400    0.02314
 13 Cu   -0.00135    0.11518    0.02555
 14 Cu   -0.00608    0.00265    0.01142
 15 Cu   -0.01864    0.03309    0.01386
 16 Cu    0.03912    0.05334    0.04411
 17 Cu    0.03875   -0.01803    0.05757
 18 Cu   -0.00403    0.00641   -0.01566
 19 Cu    0.00878    0.00828   -0.01390
 20 Cu    0.00786    0.01634    0.05451
 21 Cu    0.09858    0.06290   -0.09432
 22 Cu    0.00724   -0.01400    0.00521
 23 Cu   -0.03493    0.01488   -0.01506
 24 Cu   -0.08983   -0.01302    0.01144
 25 Cu    0.01967   -0.03785   -0.02875
 26 Cu    0.01292   -0.00877   -0.01729
 27 Cu   -0.03044    0.04364    0.00842
 28 Cu    0.02736   -0.00033    0.06913
 29 Cu   -0.04882   -0.00216   -0.00782
 30 Cu   -0.00487    0.00166    0.00083
 31 Cu   -0.19029    0.14503    0.13721
 32 Cu   -0.06078   -0.05867    0.05987
 33 Cu    0.00219    0.08182   -0.12466
 34 Cu   -0.00962   -0.02218    0.00481
 35 Cu   -0.04398    0.25437   -0.15444
 36 N     0.15567    0.11403   -0.14169
 37 O     0.01873    0.09854    0.24735
 38 C    -0.07903    0.09979   -0.01608
 39 N    -0.06803   -0.14450   -0.08935

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      2.821234    3.166608   17.943932    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440335    2.414621   20.198194    ( 0.0000,  0.0000,  0.0000)
  38 C      2.624680    2.788404   19.092485    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118552    0.629914   17.438402    ( 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  -3.65   +inf  -146.081116    3      1      
iter:   2  18:29:40  -4.48  -3.77  -146.081004    2      1      
iter:   3  18:31:06  -4.78  -3.79  -146.079841    3      1      
iter:   4  18:32:31  -5.41  -4.08  -146.079799    2      1      
iter:   5  18:33:57  -5.61  -4.11  -146.079750    2      1      
iter:   6  18:35:23  -5.70  -4.24  -146.079603    2      1      
iter:   7  18:36:49  -5.96  -4.28  -146.079606    2      1      
iter:   8  18:38:15  -6.38  -4.42  -146.079613    2      1      
iter:   9  18:39:40  -6.79  -4.46  -146.079606    2      1      
iter:  10  18:41:06  -6.31  -4.67  -146.079596    2      1      
iter:  11  18:42:32  -6.98  -4.67  -146.079587    2      1      
iter:  12  18:43:57  -7.35  -4.70  -146.079588    2      1      
iter:  13  18:45:23  -6.86  -4.75  -146.079610    2      1      
iter:  14  18:46:48  -7.64  -4.96  -146.079609    2      1      

Converged after 14 iterations.

Dipole moment: (-0.429580, -4.997186, -0.572485) |e|*Ang

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

Kinetic:       -458.229452
Potential:     +336.952342
External:        +0.000000
XC:             -31.420289
Entropy (-ST):   -0.368568
Local:           +6.802075
--------------------------
Free energy:   -146.263893
Extrapolated:  -146.079609

Fermi level: -5.25804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82253    0.22144
  0   207     -5.70494    0.21970
  0   208     -5.57972    0.21366
  0   209     -5.40357    0.18018

  1   206     -5.58083    0.42750
  1   207     -5.32725    0.29619
  1   208     -5.21815    0.17848
  1   209     -5.05925    0.05355



Forces in eV/Ang:
  0 Cu    0.01338    0.00835    0.07790
  1 Cu   -0.00981   -0.03836   -0.16654
  2 Cu   -0.00148    0.00605    0.01074
  3 Cu    0.01282    0.00791   -0.02923
  4 Cu   -0.06332    0.08612   -0.01349
  5 Cu    0.05070   -0.05922   -0.11472
  6 Cu    0.00570   -0.00071    0.00582
  7 Cu   -0.02512   -0.00197    0.01264
  8 Cu    0.05892   -0.09062    0.00240
  9 Cu   -0.12859    0.09199   -0.07952
 10 Cu    0.00016    0.00140   -0.00582
 11 Cu    0.01406   -0.01967   -0.00430
 12 Cu    0.07859   -0.00399    0.02136
 13 Cu   -0.00139    0.11513    0.02468
 14 Cu   -0.00584    0.00245    0.01218
 15 Cu    0.00993    0.02709   -0.00288
 16 Cu    0.03918    0.05364    0.04233
 17 Cu    0.03873   -0.01806    0.05657
 18 Cu   -0.00453    0.00608   -0.01477
 19 Cu    0.01573    0.00735   -0.00198
 20 Cu    0.00781    0.01607    0.05280
 21 Cu    0.09849    0.06295   -0.09485
 22 Cu    0.00664   -0.01434    0.00864
 23 Cu   -0.03465    0.01313   -0.01588
 24 Cu   -0.08988   -0.01292    0.00986
 25 Cu    0.01962   -0.03793   -0.02997
 26 Cu    0.01358   -0.00856   -0.01441
 27 Cu   -0.02955    0.04287    0.00251
 28 Cu    0.02716   -0.00019    0.06764
 29 Cu   -0.04880   -0.00229   -0.00875
 30 Cu   -0.00363    0.00249    0.00412
 31 Cu   -0.19186    0.14059    0.13200
 32 Cu   -0.06077   -0.05902    0.05823
 33 Cu    0.00200    0.08191   -0.12536
 34 Cu   -0.00930   -0.02201    0.00820
 35 Cu   -0.05392    0.25665   -0.16393
 36 N    -0.02507   -0.00536   -0.01734
 37 O     0.00562    0.15550    0.07210
 38 C    -0.01447    0.08005    0.02299
 39 N     0.00307    0.00394    0.01546

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      2.821046    3.166489   17.943835    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440395    2.414621   20.198200    ( 0.0000,  0.0000,  0.0000)
  38 C      2.624772    2.788350   19.092523    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118520    0.630076   17.438645    ( 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  18:55:59  -5.96   +inf  -146.079604    2      1      
iter:   2  18:57:25  -7.02  -4.49  -146.079620    2      1      
iter:   3  18:58:51  -7.16  -4.62  -146.079623    2      1      
iter:   4  19:00:17  -6.82  -4.81  -146.079593    2      1      
iter:   5  19:01:43  -7.77  -5.08  -146.079593    2      1      

Converged after 5 iterations.

Dipole moment: (-0.429825, -4.996179, -0.572145) |e|*Ang

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

Kinetic:       -458.108911
Potential:     +336.838984
External:        +0.000000
XC:             -31.430869
Entropy (-ST):   -0.368588
Local:           +6.805496
--------------------------
Free energy:   -146.263888
Extrapolated:  -146.079593

Fermi level: -5.25719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82160    0.22144
  0   207     -5.70402    0.21970
  0   208     -5.57879    0.21365
  0   209     -5.40280    0.18021

  1   206     -5.57994    0.42749
  1   207     -5.32640    0.29619
  1   208     -5.21730    0.17849
  1   209     -5.05842    0.05356



Forces in eV/Ang:
  0 Cu    0.01332    0.00810    0.07986
  1 Cu   -0.00994   -0.03872   -0.16744
  2 Cu   -0.00100    0.00744    0.01020
  3 Cu    0.02072    0.01129   -0.01936
  4 Cu   -0.06352    0.08591   -0.01163
  5 Cu    0.05052   -0.05911   -0.11479
  6 Cu    0.00732   -0.00155    0.00281
  7 Cu   -0.02423   -0.00232    0.01791
  8 Cu    0.05881   -0.09040    0.00427
  9 Cu   -0.12861    0.09203   -0.08011
 10 Cu    0.00069    0.00288   -0.00822
 11 Cu    0.01291   -0.01961    0.00463
 12 Cu    0.07847   -0.00420    0.02314
 13 Cu   -0.00103    0.11489    0.02439
 14 Cu   -0.00590    0.00338    0.01174
 15 Cu    0.00541    0.02615    0.00123
 16 Cu    0.03906    0.05344    0.04422
 17 Cu    0.03879   -0.01787    0.05658
 18 Cu   -0.00494    0.00588   -0.01483
 19 Cu    0.01108    0.00548   -0.00746
 20 Cu    0.00787    0.01637    0.05466
 21 Cu    0.09852    0.06321   -0.09514
 22 Cu    0.00811   -0.01439    0.00620
 23 Cu   -0.03326    0.01241   -0.01301
 24 Cu   -0.08969   -0.01306    0.01154
 25 Cu    0.01938   -0.03808   -0.03013
 26 Cu    0.01306   -0.00904   -0.01660
 27 Cu   -0.03101    0.04319    0.00799
 28 Cu    0.02745   -0.00021    0.06919
 29 Cu   -0.04865   -0.00237   -0.00925
 30 Cu   -0.00515    0.00084    0.00130
 31 Cu   -0.18947    0.14196    0.13436
 32 Cu   -0.06067   -0.05852    0.06000
 33 Cu    0.00204    0.08208   -0.12631
 34 Cu   -0.01137   -0.02230    0.00505
 35 Cu   -0.05244    0.25675   -0.16097
 36 N    -0.00649    0.00723   -0.01666
 37 O     0.00744    0.15149    0.08386
 38 C    -0.01556    0.08368    0.01702
 39 N    -0.00722   -0.02110   -0.00543

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      2.821075    3.166574   17.943614    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440597    2.414568   20.198307    ( 0.0000,  0.0000,  0.0000)
  38 C      2.624586    2.788296   19.092437    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118254    0.629880   17.438666    ( 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  19:09:20  -5.68   +inf  -146.079721    2      1      
iter:   2  19:10:45  -6.73  -4.32  -146.079671    2      1      
iter:   3  19:12:11  -6.71  -4.44  -146.079631    2      1      
iter:   4  19:13:35  -7.18  -4.64  -146.079642    2      1      
iter:   5  19:14:59  -7.70  -4.76  -146.079639    2      1      

Converged after 5 iterations.

Dipole moment: (-0.428543, -4.997794, -0.570941) |e|*Ang

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

Kinetic:       -458.405370
Potential:     +337.107691
External:        +0.000000
XC:             -31.398284
Entropy (-ST):   -0.368506
Local:           +6.800577
--------------------------
Free energy:   -146.263892
Extrapolated:  -146.079639

Fermi level: -5.25625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82096    0.22144
  0   207     -5.70327    0.21971
  0   208     -5.57787    0.21365
  0   209     -5.40186    0.18021

  1   206     -5.57904    0.42750
  1   207     -5.32551    0.29624
  1   208     -5.21638    0.17850
  1   209     -5.05737    0.05350



Forces in eV/Ang:
  0 Cu    0.01343    0.00854    0.07762
  1 Cu   -0.00978   -0.03822   -0.16509
  2 Cu   -0.00159    0.00540    0.01074
  3 Cu    0.01950    0.00843   -0.02643
  4 Cu   -0.06327    0.08622   -0.01386
  5 Cu    0.05084   -0.05940   -0.11353
  6 Cu    0.00475   -0.00041    0.00564
  7 Cu   -0.02467   -0.00220    0.01062
  8 Cu    0.05897   -0.09081    0.00218
  9 Cu   -0.12882    0.09201   -0.07779
 10 Cu   -0.00006    0.00094   -0.00556
 11 Cu    0.01243   -0.01795   -0.00454
 12 Cu    0.07866   -0.00378    0.02100
 13 Cu   -0.00164    0.11528    0.02602
 14 Cu   -0.00563    0.00240    0.01245
 15 Cu    0.00223    0.02723   -0.00287
 16 Cu    0.03921    0.05371    0.04199
 17 Cu    0.03864   -0.01819    0.05784
 18 Cu   -0.00409    0.00639   -0.01412
 19 Cu    0.01219    0.00392   -0.01017
 20 Cu    0.00794    0.01594    0.05254
 21 Cu    0.09851    0.06273   -0.09366
 22 Cu    0.00646   -0.01433    0.00842
 23 Cu   -0.03442    0.01298   -0.01930
 24 Cu   -0.08999   -0.01290    0.00942
 25 Cu    0.01986   -0.03775   -0.02839
 26 Cu    0.01354   -0.00815   -0.01477
 27 Cu   -0.03004    0.04311    0.00067
 28 Cu    0.02707   -0.00024    0.06729
 29 Cu   -0.04888   -0.00214   -0.00705
 30 Cu   -0.00327    0.00267    0.00392
 31 Cu   -0.19060    0.14314    0.12887
 32 Cu   -0.06096   -0.05922    0.05788
 33 Cu    0.00219    0.08180   -0.12333
 34 Cu   -0.00893   -0.02205    0.00735
 35 Cu   -0.05084    0.25746   -0.16691
 36 N    -0.02210   -0.00167   -0.00037
 37 O     0.00571    0.15107    0.08032
 38 C    -0.02097    0.08587    0.00790
 39 N    -0.00155   -0.02004   -0.00128

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      2.820774    3.167091   17.942126    ( 0.0000,  0.0000,  0.0000)
  37 O      2.441935    2.414298   20.198930    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622669    2.787875   19.091590    ( 0.0000,  0.0000,  0.0000)
  39 N      1.116367    0.628259   17.438945    ( 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  19:20:00  -4.27   +inf  -146.080102    3      1      
iter:   2  19:21:26  -5.15  -3.67  -146.079731    2      1      
iter:   3  19:22:52  -5.68  -4.04  -146.079742    2      1      
iter:   4  19:24:18  -5.19  -4.18  -146.079413    3      1      
iter:   5  19:25:43  -5.90  -4.31  -146.079439    2      1      
iter:   6  19:27:09  -5.82  -4.32  -146.079487    2      1      
iter:   7  19:28:34  -6.32  -4.61  -146.079494    2      1      
iter:   8  19:30:00  -6.71  -4.65  -146.079468    2      1      
iter:   9  19:31:26  -6.94  -4.85  -146.079475    2      1      
iter:  10  19:32:51  -6.82  -4.82  -146.079452    2      1      
iter:  11  19:34:17  -6.93  -4.99  -146.079441    2      1      
iter:  12  19:35:43  -8.00  -5.11  -146.079446    2      1      

Converged after 12 iterations.

Dipole moment: (-0.421579, -5.011772, -0.570849) |e|*Ang

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

Kinetic:       -458.319527
Potential:     +337.009229
External:        +0.000000
XC:             -31.384109
Entropy (-ST):   -0.368414
Local:           +6.799168
--------------------------
Free energy:   -146.263653
Extrapolated:  -146.079446

Fermi level: -5.25575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82013    0.22144
  0   207     -5.70286    0.21971
  0   208     -5.57749    0.21366
  0   209     -5.40117    0.18014

  1   206     -5.57853    0.42750
  1   207     -5.32492    0.29615
  1   208     -5.21616    0.17880
  1   209     -5.05644    0.05330



Forces in eV/Ang:
  0 Cu    0.01350    0.00848    0.07900
  1 Cu   -0.00973   -0.03820   -0.16678
  2 Cu   -0.00113    0.00693    0.01120
  3 Cu    0.00026   -0.00017   -0.04138
  4 Cu   -0.06324    0.08617   -0.01226
  5 Cu    0.05074   -0.05922   -0.11461
  6 Cu    0.00587   -0.00099    0.00527
  7 Cu   -0.02516   -0.00083    0.01312
  8 Cu    0.05894   -0.09067    0.00366
  9 Cu   -0.12859    0.09189   -0.07927
 10 Cu    0.00085    0.00162   -0.00609
 11 Cu    0.01368   -0.01950   -0.00088
 12 Cu    0.07853   -0.00383    0.02250
 13 Cu   -0.00144    0.11534    0.02471
 14 Cu   -0.00549    0.00289    0.01298
 15 Cu   -0.00419    0.03356    0.00517
 16 Cu    0.03924    0.05366    0.04351
 17 Cu    0.03886   -0.01810    0.05680
 18 Cu   -0.00461    0.00593   -0.01459
 19 Cu    0.01319   -0.00780   -0.00171
 20 Cu    0.00795    0.01596    0.05408
 21 Cu    0.09844    0.06279   -0.09478
 22 Cu    0.00704   -0.01431    0.00832
 23 Cu   -0.03482    0.01284   -0.01679
 24 Cu   -0.08998   -0.01291    0.01093
 25 Cu    0.01957   -0.03774   -0.02992
 26 Cu    0.01295   -0.00824   -0.01524
 27 Cu   -0.03220    0.04325    0.00288
 28 Cu    0.02700   -0.00019    0.06897
 29 Cu   -0.04896   -0.00227   -0.00844
 30 Cu   -0.00390    0.00154    0.00299
 31 Cu   -0.18968    0.13966    0.13042
 32 Cu   -0.06088   -0.05921    0.05944
 33 Cu    0.00208    0.08165   -0.12532
 34 Cu   -0.01063   -0.02270    0.00658
 35 Cu   -0.05424    0.26523   -0.17284
 36 N    -0.04525   -0.04356    0.09054
 37 O    -0.00088    0.18032   -0.01266
 38 C     0.01097    0.09398    0.00518
 39 N     0.07989    0.03698    0.00687

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      2.820951    3.166660   17.943425    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440810    2.414559   20.198402    ( 0.0000,  0.0000,  0.0000)
  38 C      2.624171    2.788241   19.092249    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117959    0.629537   17.438655    ( 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  -4.42   +inf  -146.080776    3      1      
iter:   2  19:50:23  -5.29  -3.74  -146.080015    2      1      
iter:   3  19:51:49  -5.83  -4.03  -146.079741    2      1      
iter:   4  19:53:15  -5.52  -4.16  -146.079665    3      1      
iter:   5  19:54:41  -5.87  -4.35  -146.079647    2      1      
iter:   6  19:56:06  -6.40  -4.36  -146.079642    2      1      
iter:   7  19:57:32  -6.66  -4.64  -146.079649    2      1      
iter:   8  19:58:57  -6.25  -4.66  -146.079648    2      1      
iter:   9  20:00:22  -6.93  -4.84  -146.079648    2      1      
iter:  10  20:01:47  -6.78  -4.86  -146.079627    2      1      
iter:  11  20:03:13  -6.96  -5.05  -146.079620    2      1      
iter:  12  20:04:37  -7.69  -5.02  -146.079620    2      1      

Converged after 12 iterations.

Dipole moment: (-0.427500, -5.000882, -0.572034) |e|*Ang

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

Kinetic:       -458.312411
Potential:     +337.010796
External:        +0.000000
XC:             -31.405038
Entropy (-ST):   -0.368537
Local:           +6.811301
--------------------------
Free energy:   -146.263889
Extrapolated:  -146.079620

Fermi level: -5.25769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82207    0.22144
  0   207     -5.70458    0.21970
  0   208     -5.57935    0.21366
  0   209     -5.40322    0.18018

  1   206     -5.58049    0.42750
  1   207     -5.32685    0.29615
  1   208     -5.21787    0.17856
  1   209     -5.05880    0.05350



Forces in eV/Ang:
  0 Cu    0.01336    0.00826    0.07752
  1 Cu   -0.00984   -0.03848   -0.16745
  2 Cu   -0.00112    0.00666    0.01040
  3 Cu    0.01426    0.00736   -0.02370
  4 Cu   -0.06340    0.08601   -0.01398
  5 Cu    0.05068   -0.05924   -0.11532
  6 Cu    0.00638   -0.00103    0.00431
  7 Cu   -0.02484   -0.00196    0.01758
  8 Cu    0.05884   -0.09056    0.00197
  9 Cu   -0.12868    0.09206   -0.08021
 10 Cu    0.00052    0.00208   -0.00724
 11 Cu    0.01340   -0.01943    0.00283
 12 Cu    0.07854   -0.00404    0.02090
 13 Cu   -0.00135    0.11512    0.02405
 14 Cu   -0.00568    0.00296    0.01207
 15 Cu    0.00443    0.02614    0.00179
 16 Cu    0.03913    0.05360    0.04204
 17 Cu    0.03872   -0.01806    0.05612
 18 Cu   -0.00452    0.00590   -0.01446
 19 Cu    0.01111    0.00395   -0.00495
 20 Cu    0.00792    0.01618    0.05237
 21 Cu    0.09851    0.06300   -0.09559
 22 Cu    0.00718   -0.01416    0.00735
 23 Cu   -0.03400    0.01287   -0.01256
 24 Cu   -0.08980   -0.01299    0.00924
 25 Cu    0.01960   -0.03793   -0.03042
 26 Cu    0.01312   -0.00877   -0.01534
 27 Cu   -0.03093    0.04330    0.00761
 28 Cu    0.02726   -0.00018    0.06708
 29 Cu   -0.04876   -0.00229   -0.00948
 30 Cu   -0.00446    0.00149    0.00266
 31 Cu   -0.18886    0.14144    0.13281
 32 Cu   -0.06077   -0.05885    0.05783
 33 Cu    0.00210    0.08198   -0.12621
 34 Cu   -0.01025   -0.02215    0.00660
 35 Cu   -0.05296    0.25919   -0.16349
 36 N    -0.01531   -0.00532    0.01485
 37 O     0.00054    0.16051    0.05417
 38 C    -0.00952    0.08562    0.02100
 39 N     0.01659   -0.00429    0.00197

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      2.820960    3.166629   17.943677    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440500    2.414614   20.198298    ( 0.0000,  0.0000,  0.0000)
  38 C      2.624191    2.788281   19.092369    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118230    0.629688   17.438576    ( 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  -5.74   +inf  -146.080017    2      1      
iter:   2  20:10:57  -6.68  -4.05  -146.079713    2      1      
iter:   3  20:12:22  -7.03  -4.38  -146.079633    2      1      
iter:   4  20:13:47  -6.75  -4.53  -146.079630    2      1      
iter:   5  20:15:12  -7.41  -4.91  -146.079623    1      1      

Converged after 5 iterations.

Dipole moment: (-0.428286, -4.999114, -0.572252) |e|*Ang

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

Kinetic:       -458.096083
Potential:     +336.821489
External:        +0.000000
XC:             -31.431300
Entropy (-ST):   -0.368556
Local:           +6.810549
--------------------------
Free energy:   -146.263901
Extrapolated:  -146.079623

Fermi level: -5.25752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82183    0.22144
  0   207     -5.70437    0.21970
  0   208     -5.57923    0.21366
  0   209     -5.40305    0.18018

  1   206     -5.58027    0.42749
  1   207     -5.32672    0.29619
  1   208     -5.21766    0.17851
  1   209     -5.05865    0.05351



Forces in eV/Ang:
  0 Cu    0.01341    0.00824    0.07897
  1 Cu   -0.00997   -0.03862   -0.16690
  2 Cu   -0.00120    0.00645    0.01008
  3 Cu    0.01798    0.00954   -0.02791
  4 Cu   -0.06342    0.08605   -0.01240
  5 Cu    0.05047   -0.05917   -0.11468
  6 Cu    0.00626   -0.00109    0.00359
  7 Cu   -0.02409   -0.00194    0.01252
  8 Cu    0.05891   -0.09052    0.00347
  9 Cu   -0.12868    0.09193   -0.07970
 10 Cu    0.00021    0.00219   -0.00759
 11 Cu    0.01295   -0.01918   -0.00136
 12 Cu    0.07852   -0.00411    0.02242
 13 Cu   -0.00116    0.11501    0.02454
 14 Cu   -0.00627    0.00276    0.01214
 15 Cu    0.00264    0.03083    0.00028
 16 Cu    0.03909    0.05350    0.04333
 17 Cu    0.03883   -0.01796    0.05654
 18 Cu   -0.00468    0.00608   -0.01552
 19 Cu    0.01336    0.00025   -0.00544
 20 Cu    0.00779    0.01623    0.05395
 21 Cu    0.09852    0.06317   -0.09482
 22 Cu    0.00744   -0.01445    0.00624
 23 Cu   -0.03356    0.01231   -0.01730
 24 Cu   -0.08983   -0.01298    0.01085
 25 Cu    0.01955   -0.03804   -0.02982
 26 Cu    0.01369   -0.00881   -0.01652
 27 Cu   -0.03088    0.04307    0.00247
 28 Cu    0.02734   -0.00023    0.06855
 29 Cu   -0.04865   -0.00226   -0.00888
 30 Cu   -0.00425    0.00201    0.00152
 31 Cu   -0.19140    0.14054    0.13282
 32 Cu   -0.06073   -0.05876    0.05931
 33 Cu    0.00208    0.08207   -0.12562
 34 Cu   -0.01010   -0.02204    0.00602
 35 Cu   -0.05274    0.25813   -0.16480
 36 N    -0.01051   -0.00187    0.01148
 37 O    -0.00375    0.16127    0.05804
 38 C    -0.01359    0.08878    0.01754
 39 N     0.02196    0.00012   -0.00532

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      2.821498    3.164784   17.960881    ( 0.0000,  0.0000,  0.0000)
  37 O      2.419401    2.418329   20.191102    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623411    2.791182   19.100006    ( 0.0000,  0.0000,  0.0000)
  39 N      1.137558    0.640262   17.432659    ( 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  20:24:20  -2.35   +inf  -146.200845    4      1      
iter:   2  20:25:45  -3.26  -2.59  -146.105700    3      1      
iter:   3  20:27:11  -3.77  -2.90  -146.084016    3      1      
iter:   4  20:28:37  -3.52  -3.07  -146.069383    3      1      
iter:   5  20:30:02  -3.95  -3.24  -146.067537    3      1      
iter:   6  20:31:28  -4.16  -3.25  -146.063215    2      1      
iter:   7  20:32:54  -4.52  -3.57  -146.062660    3      1      
iter:   8  20:34:19  -4.36  -3.62  -146.062426    3      1      
iter:   9  20:35:44  -5.00  -3.87  -146.062346    2      1      
iter:  10  20:37:10  -4.51  -3.87  -146.062197    3      1      
iter:  11  20:38:35  -5.15  -4.04  -146.062392    2      1      
iter:  12  20:40:00  -5.51  -4.06  -146.061889    2      1      
iter:  13  20:41:26  -5.66  -4.22  -146.061848    2      1      
iter:  14  20:42:51  -6.31  -4.25  -146.061770    2      1      
iter:  15  20:44:16  -6.26  -4.33  -146.061707    2      1      
iter:  16  20:45:42  -6.06  -4.38  -146.061725    2      1      
iter:  17  20:47:07  -6.51  -4.55  -146.061745    2      1      
iter:  18  20:48:33  -6.71  -4.57  -146.061757    2      1      
iter:  19  20:49:58  -6.87  -4.69  -146.061776    2      1      
iter:  20  20:51:24  -7.03  -4.75  -146.061781    2      1      
iter:  21  20:52:49  -7.56  -4.80  -146.061770    2      1      

Converged after 21 iterations.

Dipole moment: (-0.478282, -4.909872, -0.574676) |e|*Ang

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

Kinetic:       -456.094912
Potential:     +335.268592
External:        +0.000000
XC:             -31.878743
Entropy (-ST):   -0.369899
Local:           +6.828243
--------------------------
Free energy:   -146.246719
Extrapolated:  -146.061770

Fermi level: -5.26022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82413    0.22143
  0   207     -5.70628    0.21968
  0   208     -5.58168    0.21364
  0   209     -5.40718    0.18067

  1   206     -5.58290    0.42748
  1   207     -5.33014    0.29690
  1   208     -5.21735    0.17531
  1   209     -5.06517    0.05533



Forces in eV/Ang:
  0 Cu    0.01307    0.00803    0.07987
  1 Cu   -0.00994   -0.03839   -0.16559
  2 Cu   -0.00394    0.00607    0.00828
  3 Cu    0.14670    0.07803    0.07322
  4 Cu   -0.06378    0.08585   -0.01143
  5 Cu    0.05087   -0.05916   -0.11349
  6 Cu    0.00655   -0.00127    0.00385
  7 Cu   -0.02688   -0.00394    0.01028
  8 Cu    0.05830   -0.09094    0.00420
  9 Cu   -0.12904    0.09186   -0.07919
 10 Cu   -0.00078    0.00016   -0.00775
 11 Cu    0.00665   -0.02160   -0.00325
 12 Cu    0.07869   -0.00408    0.02354
 13 Cu   -0.00135    0.11523    0.02684
 14 Cu   -0.00641    0.00406    0.01200
 15 Cu    0.10674   -0.01890   -0.06502
 16 Cu    0.03878    0.05340    0.04424
 17 Cu    0.03827   -0.01792    0.05779
 18 Cu   -0.00431    0.00804   -0.01219
 19 Cu    0.01997    0.08964   -0.05063
 20 Cu    0.00805    0.01640    0.05503
 21 Cu    0.09903    0.06286   -0.09274
 22 Cu    0.00866   -0.01678    0.00499
 23 Cu   -0.02868    0.01133   -0.01818
 24 Cu   -0.08952   -0.01314    0.01216
 25 Cu    0.01959   -0.03832   -0.02799
 26 Cu    0.01640   -0.00885   -0.01557
 27 Cu   -0.02167    0.04135    0.00366
 28 Cu    0.02802    0.00015    0.06867
 29 Cu   -0.04884   -0.00206   -0.00696
 30 Cu   -0.00466    0.00299    0.00605
 31 Cu   -0.21055    0.16258    0.16245
 32 Cu   -0.06054   -0.05820    0.06003
 33 Cu    0.00179    0.08208   -0.12344
 34 Cu   -0.00872   -0.02024    0.01062
 35 Cu   -0.03548    0.18741   -0.09189
 36 N     0.21842    0.34126   -0.95230
 37 O    -0.14523   -0.19912    1.10791
 38 C    -0.06003    0.13671   -0.24976
 39 N    -0.40047   -0.26500   -0.01307

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      2.820916    3.166632   17.944091    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439869    2.414729   20.198196    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623869    2.788386   19.092493    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118768    0.629888   17.438397    ( 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  21:05:59  -2.35   +inf  -146.184962    4      1      
iter:   2  21:07:24  -3.26  -2.64  -146.118274    3      1      
iter:   3  21:08:50  -3.78  -2.92  -146.102854    3      1      
iter:   4  21:10:15  -3.63  -3.10  -146.087320    3      1      
iter:   5  21:11:41  -3.93  -3.24  -146.085008    3      1      
iter:   6  21:13:07  -4.15  -3.24  -146.080754    3      1      
iter:   7  21:14:32  -4.70  -3.55  -146.080383    3      1      
iter:   8  21:15:58  -4.59  -3.60  -146.080110    2      1      
iter:   9  21:17:31  -4.64  -3.75  -146.080793    3      1      
iter:  10  21:19:05  -4.71  -3.91  -146.079652    3      1      
iter:  11  21:20:39  -5.00  -3.96  -146.079914    2      1      
iter:  12  21:22:14  -5.53  -4.02  -146.079979    2      1      
iter:  13  21:23:52  -6.09  -4.14  -146.079931    2      1      
iter:  14  21:25:29  -5.15  -4.17  -146.079673    2      1      
iter:  15  21:27:06  -5.76  -4.39  -146.079715    2      1      
iter:  16  21:28:43  -6.60  -4.43  -146.079661    2      1      
iter:  17  21:30:19  -6.46  -4.52  -146.079621    2      1      
iter:  18  21:31:56  -7.26  -4.50  -146.079613    2      1      
iter:  19  21:33:33  -7.60  -4.60  -146.079613    2      1      

Converged after 19 iterations.

Dipole moment: (-0.429380, -4.997787, -0.573203) |e|*Ang

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

Kinetic:       -458.386024
Potential:     +337.110042
External:        +0.000000
XC:             -31.402070
Entropy (-ST):   -0.368617
Local:           +6.782748
--------------------------
Free energy:   -146.263921
Extrapolated:  -146.079613

Fermi level: -5.25893

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82337    0.22144
  0   207     -5.70580    0.21970
  0   208     -5.58044    0.21364
  0   209     -5.40431    0.18013

  1   206     -5.58166    0.42749
  1   207     -5.32815    0.29620
  1   208     -5.21911    0.17855
  1   209     -5.06014    0.05355



Forces in eV/Ang:
  0 Cu    0.01332    0.00824    0.07856
  1 Cu   -0.00971   -0.03844   -0.16693
  2 Cu   -0.00204    0.00833    0.01207
  3 Cu    0.01182    0.00699   -0.03180
  4 Cu   -0.06340    0.08593   -0.01273
  5 Cu    0.05069   -0.05925   -0.11453
  6 Cu    0.00672   -0.00111    0.00745
  7 Cu   -0.02700   -0.00062    0.01451
  8 Cu    0.05882   -0.09046    0.00327
  9 Cu   -0.12849    0.09215   -0.07955
 10 Cu    0.00146    0.00068   -0.00559
 11 Cu    0.01406   -0.02194    0.00124
 12 Cu    0.07866   -0.00410    0.02208
 13 Cu   -0.00137    0.11506    0.02492
 14 Cu   -0.00458    0.00397    0.01243
 15 Cu    0.00584    0.02960    0.00276
 16 Cu    0.03924    0.05366    0.04307
 17 Cu    0.03880   -0.01813    0.05705
 18 Cu   -0.00486    0.00661   -0.01234
 19 Cu    0.01310    0.00147   -0.00380
 20 Cu    0.00785    0.01623    0.05363
 21 Cu    0.09829    0.06307   -0.09490
 22 Cu    0.00798   -0.01509    0.00976
 23 Cu   -0.03446    0.01279   -0.01443
 24 Cu   -0.08989   -0.01288    0.01062
 25 Cu    0.01948   -0.03790   -0.03030
 26 Cu    0.01308   -0.00853   -0.01301
 27 Cu   -0.02913    0.04214    0.00482
 28 Cu    0.02720   -0.00023    0.06846
 29 Cu   -0.04893   -0.00249   -0.00876
 30 Cu   -0.00449    0.00096    0.00506
 31 Cu   -0.18610    0.14123    0.13361
 32 Cu   -0.06071   -0.05895    0.05908
 33 Cu    0.00202    0.08197   -0.12565
 34 Cu   -0.01218   -0.02310    0.00910
 35 Cu   -0.05313    0.26258   -0.16354
 36 N     0.00007    0.01384   -0.01975
 37 O    -0.00221    0.15572    0.08009
 38 C    -0.02395    0.09444    0.02262
 39 N     0.02229   -0.00042   -0.01872

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      2.820968    3.166786   17.943910    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440069    2.414605   20.198278    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623428    2.788430   19.092413    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118860    0.629869   17.438103    ( 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  21:46:58  -5.08   +inf  -146.080148    3      1      
iter:   2  21:48:34  -6.24  -4.18  -146.080038    2      1      
iter:   3  21:50:11  -5.77  -4.22  -146.079738    2      1      
iter:   4  21:51:48  -5.83  -4.47  -146.079621    2      1      
iter:   5  21:53:25  -6.68  -4.74  -146.079618    2      1      
iter:   6  21:55:02  -7.04  -4.79  -146.079622    2      1      
iter:   7  21:56:39  -7.35  -5.11  -146.079619    2      1      
iter:   8  21:58:16  -7.50  -5.10  -146.079628    2      1      

Converged after 8 iterations.

Dipole moment: (-0.429196, -4.997790, -0.571883) |e|*Ang

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

Kinetic:       -458.217118
Potential:     +336.939114
External:        +0.000000
XC:             -31.420941
Entropy (-ST):   -0.368572
Local:           +6.803603
--------------------------
Free energy:   -146.263914
Extrapolated:  -146.079628

Fermi level: -5.25692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82128    0.22144
  0   207     -5.70382    0.21970
  0   208     -5.57854    0.21365
  0   209     -5.40248    0.18019

  1   206     -5.57969    0.42750
  1   207     -5.32617    0.29623
  1   208     -5.21699    0.17844
  1   209     -5.05810    0.05353



Forces in eV/Ang:
  0 Cu    0.01337    0.00821    0.07920
  1 Cu   -0.00990   -0.03850   -0.16596
  2 Cu   -0.00141    0.00659    0.00949
  3 Cu    0.01844    0.01016   -0.02241
  4 Cu   -0.06352    0.08606   -0.01217
  5 Cu    0.05063   -0.05911   -0.11378
  6 Cu    0.00647   -0.00109    0.00362
  7 Cu   -0.02476   -0.00190    0.01621
  8 Cu    0.05877   -0.09064    0.00362
  9 Cu   -0.12863    0.09193   -0.07888
 10 Cu    0.00048    0.00218   -0.00786
 11 Cu    0.01308   -0.01954    0.00147
 12 Cu    0.07855   -0.00404    0.02257
 13 Cu   -0.00114    0.11497    0.02556
 14 Cu   -0.00565    0.00291    0.01198
 15 Cu    0.01049    0.02535   -0.00264
 16 Cu    0.03908    0.05357    0.04366
 17 Cu    0.03870   -0.01786    0.05753
 18 Cu   -0.00477    0.00601   -0.01515
 19 Cu    0.01227    0.00736   -0.00843
 20 Cu    0.00799    0.01623    0.05421
 21 Cu    0.09854    0.06303   -0.09395
 22 Cu    0.00741   -0.01436    0.00678
 23 Cu   -0.03320    0.01232   -0.01387
 24 Cu   -0.08982   -0.01304    0.01100
 25 Cu    0.01946   -0.03801   -0.02907
 26 Cu    0.01344   -0.00891   -0.01652
 27 Cu   -0.03139    0.04354    0.00641
 28 Cu    0.02745   -0.00017    0.06869
 29 Cu   -0.04873   -0.00227   -0.00781
 30 Cu   -0.00434    0.00154    0.00197
 31 Cu   -0.19072    0.14183    0.13329
 32 Cu   -0.06079   -0.05873    0.05947
 33 Cu    0.00199    0.08193   -0.12466
 34 Cu   -0.01044   -0.02186    0.00537
 35 Cu   -0.05276    0.25634   -0.16382
 36 N    -0.02490   -0.00302   -0.01381
 37 O     0.00572    0.14915    0.08127
 38 C    -0.01200    0.08527    0.01029
 39 N    -0.01206   -0.01576   -0.00105

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      2.820608    3.166984   17.943152    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440956    2.414364   20.198392    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622412    2.788385   19.091895    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118164    0.629456   17.437759    ( 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  -4.86   +inf  -146.079739    2      1      
iter:   2  22:03:51  -5.71  -4.15  -146.079761    2      1      
iter:   3  22:05:29  -6.31  -4.35  -146.079756    2      1      
iter:   4  22:07:07  -5.97  -4.45  -146.079606    2      1      
iter:   5  22:08:43  -6.67  -4.71  -146.079612    2      1      
iter:   6  22:10:20  -6.87  -4.77  -146.079606    2      1      
iter:   7  22:11:57  -7.18  -4.83  -146.079597    2      1      
iter:   8  22:13:34  -6.88  -4.87  -146.079633    2      1      
iter:   9  22:15:11  -7.66  -5.12  -146.079632    2      1      

Converged after 9 iterations.

Dipole moment: (-0.427915, -5.001384, -0.571446) |e|*Ang

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

Kinetic:       -458.201385
Potential:     +336.921083
External:        +0.000000
XC:             -31.416068
Entropy (-ST):   -0.368469
Local:           +6.800973
--------------------------
Free energy:   -146.263866
Extrapolated:  -146.079632

Fermi level: -5.25628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82045    0.22144
  0   207     -5.70316    0.21970
  0   208     -5.57808    0.21367
  0   209     -5.40201    0.18025

  1   206     -5.57910    0.42750
  1   207     -5.32551    0.29621
  1   208     -5.21636    0.17845
  1   209     -5.05731    0.05347



Forces in eV/Ang:
  0 Cu    0.01338    0.00824    0.08007
  1 Cu   -0.01008   -0.03857   -0.16587
  2 Cu   -0.00141    0.00583    0.00946
  3 Cu    0.01111    0.00587   -0.02995
  4 Cu   -0.06344    0.08622   -0.01159
  5 Cu    0.05065   -0.05933   -0.11383
  6 Cu    0.00636   -0.00121    0.00325
  7 Cu   -0.02461   -0.00287    0.01438
  8 Cu    0.05899   -0.09063    0.00424
  9 Cu   -0.12877    0.09206   -0.07881
 10 Cu   -0.00073    0.00232   -0.00823
 11 Cu    0.01223   -0.01895    0.00003
 12 Cu    0.07849   -0.00410    0.02322
 13 Cu   -0.00130    0.11495    0.02539
 14 Cu   -0.00633    0.00280    0.01065
 15 Cu    0.00774    0.02687   -0.00191
 16 Cu    0.03906    0.05354    0.04428
 17 Cu    0.03870   -0.01799    0.05751
 18 Cu   -0.00446    0.00609   -0.01605
 19 Cu    0.01208    0.00468   -0.00821
 20 Cu    0.00775    0.01613    0.05471
 21 Cu    0.09858    0.06307   -0.09405
 22 Cu    0.00769   -0.01435    0.00647
 23 Cu   -0.03320    0.01256   -0.01587
 24 Cu   -0.08980   -0.01301    0.01168
 25 Cu    0.01977   -0.03804   -0.02890
 26 Cu    0.01376   -0.00906   -0.01656
 27 Cu   -0.02943    0.04317    0.00461
 28 Cu    0.02738   -0.00016    0.06939
 29 Cu   -0.04863   -0.00219   -0.00799
 30 Cu   -0.00452    0.00245    0.00145
 31 Cu   -0.18937    0.14092    0.13208
 32 Cu   -0.06073   -0.05877    0.06016
 33 Cu    0.00214    0.08217   -0.12458
 34 Cu   -0.00945   -0.02193    0.00551
 35 Cu   -0.05289    0.26221   -0.16760
 36 N    -0.03703   -0.01693    0.02085
 37 O    -0.00084    0.16306    0.04395
 38 C    -0.00055    0.08469    0.01274
 39 N     0.01172   -0.00293    0.01292

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      2.820647    3.166845   17.943660    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440190    2.414569   20.198255    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622871    2.788432   19.092180    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118598    0.629728   17.437944    ( 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  22:23:34  -4.97   +inf  -146.079804    3      1      
iter:   2  22:25:10  -5.98  -4.16  -146.079685    2      1      
iter:   3  22:26:47  -6.30  -4.24  -146.079598    2      1      
iter:   4  22:28:23  -5.63  -4.40  -146.079659    2      1      
iter:   5  22:30:00  -6.47  -4.76  -146.079663    2      1      
iter:   6  22:31:37  -7.25  -4.77  -146.079648    2      1      
iter:   7  22:33:11  -7.08  -4.98  -146.079650    2      1      
iter:   8  22:34:45  -7.26  -4.96  -146.079636    2      1      
iter:   9  22:36:20  -8.02  -5.22  -146.079636    2      1      

Converged after 9 iterations.

Dipole moment: (-0.428807, -4.999015, -0.571690) |e|*Ang

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

Kinetic:       -458.158433
Potential:     +336.877706
External:        +0.000000
XC:             -31.425194
Entropy (-ST):   -0.368555
Local:           +6.810562
--------------------------
Free energy:   -146.263913
Extrapolated:  -146.079636

Fermi level: -5.25683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82117    0.22144
  0   207     -5.70377    0.21971
  0   208     -5.57857    0.21366
  0   209     -5.40250    0.18023

  1   206     -5.57963    0.42750
  1   207     -5.32604    0.29619
  1   208     -5.21694    0.17848
  1   209     -5.05795    0.05350



Forces in eV/Ang:
  0 Cu    0.01334    0.00824    0.07861
  1 Cu   -0.00972   -0.03844   -0.16682
  2 Cu   -0.00118    0.00709    0.01103
  3 Cu    0.01426    0.00750   -0.02789
  4 Cu   -0.06346    0.08602   -0.01264
  5 Cu    0.05063   -0.05911   -0.11457
  6 Cu    0.00647   -0.00100    0.00473
  7 Cu   -0.02471   -0.00169    0.01355
  8 Cu    0.05886   -0.09056    0.00328
  9 Cu   -0.12852    0.09202   -0.07952
 10 Cu    0.00081    0.00185   -0.00666
 11 Cu    0.01345   -0.01951   -0.00079
 12 Cu    0.07862   -0.00406    0.02220
 13 Cu   -0.00130    0.11506    0.02479
 14 Cu   -0.00561    0.00311    0.01262
 15 Cu    0.00888    0.02538   -0.00414
 16 Cu    0.03917    0.05358    0.04320
 17 Cu    0.03877   -0.01807    0.05678
 18 Cu   -0.00476    0.00600   -0.01407
 19 Cu    0.01233    0.00628   -0.00907
 20 Cu    0.00784    0.01624    0.05378
 21 Cu    0.09837    0.06303   -0.09492
 22 Cu    0.00734   -0.01454    0.00757
 23 Cu   -0.03421    0.01274   -0.01645
 24 Cu   -0.08985   -0.01294    0.01063
 25 Cu    0.01945   -0.03790   -0.02982
 26 Cu    0.01310   -0.00854   -0.01511
 27 Cu   -0.03064    0.04299    0.00359
 28 Cu    0.02729   -0.00022    0.06839
 29 Cu   -0.04879   -0.00235   -0.00876
 30 Cu   -0.00437    0.00134    0.00334
 31 Cu   -0.19057    0.14198    0.13185
 32 Cu   -0.06074   -0.05885    0.05901
 33 Cu    0.00206    0.08189   -0.12565
 34 Cu   -0.01067   -0.02234    0.00732
 35 Cu   -0.05288    0.25854   -0.16492
 36 N    -0.00460   -0.00505    0.00635
 37 O    -0.00694    0.16017    0.06200
 38 C     0.00249    0.08501    0.01943
 39 N     0.00855   -0.00546    0.00503

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      2.821021    3.166493   17.944878    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438703    2.414942   20.198277    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623836    2.788522   19.092848    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119401    0.630023   17.438198    ( 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  22:43:25  -4.64   +inf  -146.079843    3      1      
iter:   2  22:45:02  -5.50  -4.14  -146.079711    2      1      
iter:   3  22:46:38  -6.10  -4.30  -146.079631    2      1      
iter:   4  22:48:14  -5.77  -4.41  -146.079632    2      1      
iter:   5  22:49:51  -6.31  -4.63  -146.079638    2      1      
iter:   6  22:51:28  -7.02  -4.61  -146.079629    2      1      
iter:   7  22:53:05  -6.91  -4.79  -146.079640    2      1      
iter:   8  22:54:41  -6.99  -4.84  -146.079626    2      1      
iter:   9  22:56:18  -6.96  -5.02  -146.079619    2      1      
iter:  10  22:57:55  -8.09  -5.06  -146.079619    2      1      

Converged after 10 iterations.

Dipole moment: (-0.429967, -4.996543, -0.573379) |e|*Ang

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

Kinetic:       -458.234741
Potential:     +336.955638
External:        +0.000000
XC:             -31.427419
Entropy (-ST):   -0.368623
Local:           +6.811214
--------------------------
Free energy:   -146.263931
Extrapolated:  -146.079619

Fermi level: -5.25866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82313    0.22144
  0   207     -5.70553    0.21970
  0   208     -5.58013    0.21364
  0   209     -5.40424    0.18020

  1   206     -5.58142    0.42749
  1   207     -5.32794    0.29626
  1   208     -5.21865    0.17834
  1   209     -5.05999    0.05360



Forces in eV/Ang:
  0 Cu    0.01326    0.00819    0.07932
  1 Cu   -0.01014   -0.03856   -0.16650
  2 Cu   -0.00182    0.00661    0.01036
  3 Cu    0.02111    0.01204   -0.01920
  4 Cu   -0.06343    0.08598   -0.01217
  5 Cu    0.05065   -0.05928   -0.11432
  6 Cu    0.00625   -0.00124    0.00435
  7 Cu   -0.02501   -0.00208    0.01659
  8 Cu    0.05875   -0.09056    0.00374
  9 Cu   -0.12871    0.09199   -0.07934
 10 Cu    0.00022    0.00167   -0.00739
 11 Cu    0.01302   -0.02012    0.00181
 12 Cu    0.07852   -0.00412    0.02258
 13 Cu   -0.00109    0.11499    0.02517
 14 Cu   -0.00549    0.00326    0.01212
 15 Cu    0.01322    0.02316   -0.00403
 16 Cu    0.03902    0.05360    0.04365
 17 Cu    0.03867   -0.01775    0.05718
 18 Cu   -0.00447    0.00644   -0.01416
 19 Cu    0.01166    0.00864   -0.00765
 20 Cu    0.00795    0.01620    0.05415
 21 Cu    0.09877    0.06307   -0.09446
 22 Cu    0.00794   -0.01452    0.00722
 23 Cu   -0.03339    0.01244   -0.01332
 24 Cu   -0.08965   -0.01305    0.01113
 25 Cu    0.01964   -0.03814   -0.02937
 26 Cu    0.01363   -0.00886   -0.01528
 27 Cu   -0.02992    0.04312    0.00673
 28 Cu    0.02741   -0.00012    0.06872
 29 Cu   -0.04875   -0.00230   -0.00838
 30 Cu   -0.00440    0.00162    0.00307
 31 Cu   -0.19048    0.14333    0.13487
 32 Cu   -0.06076   -0.05867    0.05957
 33 Cu    0.00183    0.08213   -0.12502
 34 Cu   -0.01061   -0.02202    0.00677
 35 Cu   -0.05184    0.25311   -0.15824
 36 N     0.01148    0.01710   -0.05131
 37 O     0.00298    0.14584    0.10072
 38 C    -0.01749    0.07813    0.03712
 39 N    -0.02348   -0.01800   -0.00185

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      2.820718    3.166722   17.944044    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439531    2.414724   20.198229    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622966    2.788444   19.092366    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118831    0.629772   17.438032    ( 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  23:06:26  -4.89   +inf  -146.079833    2      1      
iter:   2  23:08:02  -5.78  -4.18  -146.079824    2      1      
iter:   3  23:09:37  -6.31  -4.32  -146.079782    2      1      
iter:   4  23:11:14  -5.94  -4.48  -146.079670    2      1      
iter:   5  23:12:50  -6.23  -4.58  -146.079645    2      1      
iter:   6  23:14:26  -6.98  -4.80  -146.079643    2      1      
iter:   7  23:16:03  -6.65  -4.87  -146.079660    2      1      
iter:   8  23:17:39  -6.97  -5.13  -146.079670    2      1      
iter:   9  23:19:16  -7.39  -5.14  -146.079656    2      1      
iter:  10  23:20:52  -7.33  -5.36  -146.079648    2      1      
iter:  11  23:22:25  -7.89  -5.37  -146.079646    2      1      

Converged after 11 iterations.

Dipole moment: (-0.428999, -4.998492, -0.572257) |e|*Ang

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

Kinetic:       -458.134831
Potential:     +336.866544
External:        +0.000000
XC:             -31.431674
Entropy (-ST):   -0.368576
Local:           +6.804603
--------------------------
Free energy:   -146.263934
Extrapolated:  -146.079646

Fermi level: -5.25743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82175    0.22144
  0   207     -5.70433    0.21970
  0   208     -5.57910    0.21366
  0   209     -5.40308    0.18022

  1   206     -5.58021    0.42750
  1   207     -5.32665    0.29620
  1   208     -5.21750    0.17843
  1   209     -5.05861    0.05353



Forces in eV/Ang:
  0 Cu    0.01330    0.00821    0.07907
  1 Cu   -0.01006   -0.03855   -0.16675
  2 Cu   -0.00168    0.00693    0.01003
  3 Cu    0.01660    0.00905   -0.02572
  4 Cu   -0.06341    0.08600   -0.01222
  5 Cu    0.05054   -0.05922   -0.11457
  6 Cu    0.00640   -0.00123    0.00429
  7 Cu   -0.02521   -0.00157    0.01466
  8 Cu    0.05878   -0.09055    0.00358
  9 Cu   -0.12866    0.09195   -0.07955
 10 Cu    0.00055    0.00178   -0.00754
 11 Cu    0.01346   -0.01994    0.00054
 12 Cu    0.07849   -0.00409    0.02252
 13 Cu   -0.00107    0.11500    0.02484
 14 Cu   -0.00561    0.00297    0.01199
 15 Cu    0.00995    0.02636   -0.00217
 16 Cu    0.03905    0.05356    0.04350
 17 Cu    0.03877   -0.01788    0.05680
 18 Cu   -0.00489    0.00614   -0.01488
 19 Cu    0.01259    0.00549   -0.00779
 20 Cu    0.00790    0.01618    0.05410
 21 Cu    0.09862    0.06315   -0.09474
 22 Cu    0.00754   -0.01446    0.00722
 23 Cu   -0.03400    0.01256   -0.01533
 24 Cu   -0.08969   -0.01303    0.01101
 25 Cu    0.01956   -0.03807   -0.02977
 26 Cu    0.01359   -0.00880   -0.01582
 27 Cu   -0.03100    0.04340    0.00477
 28 Cu    0.02737   -0.00013    0.06871
 29 Cu   -0.04871   -0.00231   -0.00861
 30 Cu   -0.00415    0.00163    0.00231
 31 Cu   -0.19037    0.14134    0.13417
 32 Cu   -0.06071   -0.05871    0.05941
 33 Cu    0.00193    0.08208   -0.12548
 34 Cu   -0.01065   -0.02204    0.00625
 35 Cu   -0.05266    0.25748   -0.16347
 36 N    -0.00670    0.00050   -0.01629
 37 O     0.00330    0.15263    0.07919
 38 C    -0.00663    0.08388    0.02095
 39 N    -0.00241   -0.00842    0.00500

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      2.820522    3.166770   17.943709    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439860    2.414632   20.198178    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622615    2.788461   19.092106    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118678    0.629760   17.438049    ( 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  23:26:22  -5.65   +inf  -146.079732    2      1      
iter:   2  23:27:59  -6.58  -4.63  -146.079714    2      1      
iter:   3  23:29:36  -6.76  -4.71  -146.079670    2      1      
iter:   4  23:31:13  -7.15  -4.99  -146.079664    2      1      
iter:   5  23:32:51  -7.21  -5.12  -146.079650    2      1      
iter:   6  23:34:28  -7.51  -5.14  -146.079639    2      1      

Converged after 6 iterations.

Dipole moment: (-0.428868, -4.998644, -0.571995) |e|*Ang

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

Kinetic:       -458.200175
Potential:     +336.923932
External:        +0.000000
XC:             -31.422693
Entropy (-ST):   -0.368567
Local:           +6.803579
--------------------------
Free energy:   -146.263922
Extrapolated:  -146.079639

Fermi level: -5.25714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82146    0.22144
  0   207     -5.70408    0.21971
  0   208     -5.57878    0.21365
  0   209     -5.40278    0.18022

  1   206     -5.57992    0.42750
  1   207     -5.32635    0.29619
  1   208     -5.21726    0.17849
  1   209     -5.05825    0.05350



Forces in eV/Ang:
  0 Cu    0.01323    0.00818    0.07895
  1 Cu   -0.01009   -0.03859   -0.16677
  2 Cu   -0.00181    0.00698    0.01001
  3 Cu    0.01518    0.00865   -0.02490
  4 Cu   -0.06342    0.08595   -0.01234
  5 Cu    0.05050   -0.05920   -0.11458
  6 Cu    0.00637   -0.00115    0.00443
  7 Cu   -0.02555   -0.00166    0.01627
  8 Cu    0.05870   -0.09055    0.00342
  9 Cu   -0.12865    0.09194   -0.07955
 10 Cu    0.00091    0.00172   -0.00740
 11 Cu    0.01400   -0.02006    0.00137
 12 Cu    0.07849   -0.00411    0.02236
 13 Cu   -0.00098    0.11494    0.02490
 14 Cu   -0.00520    0.00272    0.01205
 15 Cu    0.01032    0.02512   -0.00193
 16 Cu    0.03901    0.05360    0.04341
 17 Cu    0.03878   -0.01781    0.05684
 18 Cu   -0.00513    0.00627   -0.01502
 19 Cu    0.01252    0.00732   -0.00717
 20 Cu    0.00798    0.01619    0.05398
 21 Cu    0.09862    0.06317   -0.09485
 22 Cu    0.00739   -0.01433    0.00754
 23 Cu   -0.03439    0.01288   -0.01362
 24 Cu   -0.08961   -0.01306    0.01083
 25 Cu    0.01949   -0.03805   -0.02985
 26 Cu    0.01339   -0.00878   -0.01558
 27 Cu   -0.03162    0.04390    0.00634
 28 Cu    0.02743   -0.00011    0.06859
 29 Cu   -0.04868   -0.00234   -0.00856
 30 Cu   -0.00386    0.00133    0.00252
 31 Cu   -0.19006    0.14151    0.13313
 32 Cu   -0.06072   -0.05864    0.05927
 33 Cu    0.00191    0.08207   -0.12556
 34 Cu   -0.01091   -0.02187    0.00598
 35 Cu   -0.05331    0.25756   -0.16408
 36 N    -0.02512   -0.00154   -0.01999
 37 O     0.00315    0.15168    0.07234
 38 C    -0.01312    0.07969    0.02271
 39 N    -0.00433   -0.00979    0.00570

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      2.820080    3.166843   17.943241    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439974    2.414574   20.198149    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622000    2.788447   19.091822    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118508    0.629721   17.437977    ( 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  23:43:03  -5.41   +inf  -146.079787    2      1      
iter:   2  23:44:41  -6.40  -4.45  -146.079779    2      1      
iter:   3  23:46:19  -6.95  -4.58  -146.079753    2      1      
iter:   4  23:47:56  -6.04  -4.67  -146.079632    2      1      
iter:   5  23:49:33  -6.93  -5.04  -146.079633    2      1      
iter:   6  23:51:11  -7.00  -5.07  -146.079659    2      1      
iter:   7  23:52:43  -7.51  -5.26  -146.079653    2      1      

Converged after 7 iterations.

Dipole moment: (-0.429007, -4.999057, -0.571908) |e|*Ang

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

Kinetic:       -458.235684
Potential:     +336.953071
External:        +0.000000
XC:             -31.416119
Entropy (-ST):   -0.368514
Local:           +6.803336
--------------------------
Free energy:   -146.263910
Extrapolated:  -146.079653

Fermi level: -5.25684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82090    0.22144
  0   207     -5.70368    0.21970
  0   208     -5.57854    0.21366
  0   209     -5.40250    0.18023

  1   206     -5.57961    0.42749
  1   207     -5.32610    0.29624
  1   208     -5.21693    0.17846
  1   209     -5.05789    0.05347



Forces in eV/Ang:
  0 Cu    0.01333    0.00822    0.08000
  1 Cu   -0.01025   -0.03849   -0.16624
  2 Cu   -0.00161    0.00641    0.00958
  3 Cu    0.01421    0.00786   -0.02621
  4 Cu   -0.06339    0.08610   -0.01158
  5 Cu    0.05073   -0.05937   -0.11413
  6 Cu    0.00648   -0.00140    0.00363
  7 Cu   -0.02530   -0.00233    0.01592
  8 Cu    0.05883   -0.09059    0.00422
  9 Cu   -0.12876    0.09197   -0.07917
 10 Cu   -0.00042    0.00208   -0.00815
 11 Cu    0.01277   -0.01986    0.00143
 12 Cu    0.07842   -0.00408    0.02313
 13 Cu   -0.00115    0.11498    0.02517
 14 Cu   -0.00609    0.00304    0.01094
 15 Cu    0.00906    0.02588   -0.00147
 16 Cu    0.03902    0.05357    0.04428
 17 Cu    0.03863   -0.01779    0.05731
 18 Cu   -0.00469    0.00616   -0.01609
 19 Cu    0.01171    0.00622   -0.00791
 20 Cu    0.00790    0.01610    0.05470
 21 Cu    0.09880    0.06303   -0.09432
 22 Cu    0.00790   -0.01453    0.00664
 23 Cu   -0.03386    0.01250   -0.01456
 24 Cu   -0.08967   -0.01305    0.01167
 25 Cu    0.01980   -0.03816   -0.02925
 26 Cu    0.01391   -0.00894   -0.01632
 27 Cu   -0.02987    0.04368    0.00603
 28 Cu    0.02738   -0.00010    0.06933
 29 Cu   -0.04870   -0.00223   -0.00821
 30 Cu   -0.00438    0.00216    0.00166
 31 Cu   -0.18881    0.14107    0.13290
 32 Cu   -0.06074   -0.05871    0.06020
 33 Cu    0.00187    0.08217   -0.12488
 34 Cu   -0.00999   -0.02200    0.00565
 35 Cu   -0.05277    0.26155   -0.16660
 36 N    -0.01997   -0.00743   -0.00005
 37 O    -0.00057    0.16019    0.05432
 38 C    -0.00554    0.08181    0.01987
 39 N     0.00187   -0.00883    0.00846

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      2.820005    3.166803   17.943273    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439739    2.414644   20.198069    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621925    2.788452   19.091802    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118574    0.629735   17.438011    ( 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  23:58:03  -5.76   +inf  -146.079713    2      1      
iter:   2  23:59:40  -6.99  -4.41  -146.079654    2      1      
iter:   3  00:01:17  -7.19  -4.55  -146.079627    2      1      
iter:   4  00:02:54  -6.50  -4.70  -146.079647    2      1      
iter:   5  00:04:29  -7.11  -5.17  -146.079650    2      1      
iter:   6  00:06:02  -7.47  -5.28  -146.079654    2      1      

Converged after 6 iterations.

Dipole moment: (-0.428740, -4.998910, -0.571725) |e|*Ang

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

Kinetic:       -458.166496
Potential:     +336.887343
External:        +0.000000
XC:             -31.424220
Entropy (-ST):   -0.368528
Local:           +6.807984
--------------------------
Free energy:   -146.263918
Extrapolated:  -146.079654

Fermi level: -5.25684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82093    0.22144
  0   207     -5.70372    0.21970
  0   208     -5.57861    0.21367
  0   209     -5.40254    0.18024

  1   206     -5.57963    0.42750
  1   207     -5.32606    0.29621
  1   208     -5.21694    0.17847
  1   209     -5.05788    0.05347



Forces in eV/Ang:
  0 Cu    0.01333    0.00825    0.07881
  1 Cu   -0.00989   -0.03846   -0.16658
  2 Cu   -0.00122    0.00700    0.01045
  3 Cu    0.01544    0.00816   -0.02754
  4 Cu   -0.06343    0.08603   -0.01245
  5 Cu    0.05059   -0.05917   -0.11439
  6 Cu    0.00657   -0.00106    0.00434
  7 Cu   -0.02449   -0.00177    0.01336
  8 Cu    0.05884   -0.09056    0.00341
  9 Cu   -0.12860    0.09200   -0.07933
 10 Cu    0.00060    0.00200   -0.00725
 11 Cu    0.01342   -0.01927   -0.00088
 12 Cu    0.07854   -0.00406    0.02237
 13 Cu   -0.00122    0.11499    0.02500
 14 Cu   -0.00580    0.00295    0.01221
 15 Cu    0.00841    0.02630   -0.00313
 16 Cu    0.03910    0.05354    0.04335
 17 Cu    0.03875   -0.01801    0.05698
 18 Cu   -0.00488    0.00601   -0.01468
 19 Cu    0.01248    0.00610   -0.00866
 20 Cu    0.00783    0.01620    0.05396
 21 Cu    0.09846    0.06306   -0.09468
 22 Cu    0.00743   -0.01453    0.00734
 23 Cu   -0.03382    0.01263   -0.01649
 24 Cu   -0.08978   -0.01296    0.01080
 25 Cu    0.01953   -0.03796   -0.02960
 26 Cu    0.01338   -0.00876   -0.01571
 27 Cu   -0.03082    0.04291    0.00349
 28 Cu    0.02733   -0.00020    0.06858
 29 Cu   -0.04872   -0.00231   -0.00851
 30 Cu   -0.00437    0.00156    0.00255
 31 Cu   -0.19077    0.14115    0.13171
 32 Cu   -0.06070   -0.05879    0.05918
 33 Cu    0.00203    0.08198   -0.12538
 34 Cu   -0.01055   -0.02227    0.00663
 35 Cu   -0.05353    0.26032   -0.16711
 36 N    -0.00748   -0.00645    0.00323
 37 O    -0.00587    0.16204    0.05402
 38 C    -0.00202    0.08224    0.02214
 39 N     0.00630   -0.00830    0.00669

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      2.819385    3.166694   17.943025    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438770    2.414964   20.197500    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621054    2.788475   19.091377    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118766    0.629795   17.438104    ( 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  -5.13   +inf  -146.079788    2      1      
iter:   2  00:11:36  -6.09  -4.31  -146.079697    2      1      
iter:   3  00:13:13  -6.76  -4.52  -146.079657    2      1      
iter:   4  00:14:51  -6.37  -4.64  -146.079676    2      1      
iter:   5  00:16:28  -6.95  -4.81  -146.079676    2      1      
iter:   6  00:18:06  -7.31  -4.80  -146.079668    2      1      
iter:   7  00:19:43  -7.37  -5.09  -146.079673    2      1      
iter:   8  00:21:17  -7.30  -5.07  -146.079667    2      1      
iter:   9  00:22:52  -7.60  -5.31  -146.079665    2      1      

Converged after 9 iterations.

Dipole moment: (-0.429179, -4.998564, -0.571524) |e|*Ang

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

Kinetic:       -458.220397
Potential:     +336.940063
External:        +0.000000
XC:             -31.424197
Entropy (-ST):   -0.368526
Local:           +6.809130
--------------------------
Free energy:   -146.263928
Extrapolated:  -146.079665

Fermi level: -5.25658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82051    0.22143
  0   207     -5.70343    0.21970
  0   208     -5.57829    0.21366
  0   209     -5.40226    0.18023

  1   206     -5.57933    0.42749
  1   207     -5.32586    0.29626
  1   208     -5.21669    0.17847
  1   209     -5.05755    0.05343



Forces in eV/Ang:
  0 Cu    0.01329    0.00819    0.07935
  1 Cu   -0.01035   -0.03844   -0.16671
  2 Cu   -0.00150    0.00711    0.01041
  3 Cu    0.01597    0.00911   -0.02426
  4 Cu   -0.06335    0.08601   -0.01220
  5 Cu    0.05077   -0.05934   -0.11446
  6 Cu    0.00681   -0.00148    0.00428
  7 Cu   -0.02536   -0.00184    0.01601
  8 Cu    0.05874   -0.09051    0.00371
  9 Cu   -0.12868    0.09193   -0.07957
 10 Cu   -0.00022    0.00184   -0.00778
 11 Cu    0.01317   -0.02040    0.00172
 12 Cu    0.07841   -0.00405    0.02254
 13 Cu   -0.00102    0.11498    0.02481
 14 Cu   -0.00600    0.00352    0.01149
 15 Cu    0.01068    0.02446   -0.00275
 16 Cu    0.03904    0.05358    0.04373
 17 Cu    0.03859   -0.01761    0.05710
 18 Cu   -0.00479    0.00623   -0.01520
 19 Cu    0.01054    0.00646   -0.00986
 20 Cu    0.00796    0.01611    0.05427
 21 Cu    0.09893    0.06298   -0.09461
 22 Cu    0.00835   -0.01492    0.00726
 23 Cu   -0.03432    0.01266   -0.01519
 24 Cu   -0.08960   -0.01306    0.01115
 25 Cu    0.01977   -0.03823   -0.02963
 26 Cu    0.01381   -0.00883   -0.01571
 27 Cu   -0.03020    0.04346    0.00599
 28 Cu    0.02733   -0.00012    0.06882
 29 Cu   -0.04876   -0.00228   -0.00863
 30 Cu   -0.00465    0.00190    0.00241
 31 Cu   -0.18863    0.14172    0.13327
 32 Cu   -0.06074   -0.05868    0.05974
 33 Cu    0.00164    0.08214   -0.12526
 34 Cu   -0.01061   -0.02239    0.00630
 35 Cu   -0.05254    0.26235   -0.16764
 36 N     0.00399    0.00301   -0.01679
 37 O    -0.00123    0.15191    0.07686
 38 C    -0.00164    0.08185    0.01786
 39 N    -0.00550   -0.01135    0.00419

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      2.819520    3.166709   17.942993    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438915    2.414903   20.197580    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621141    2.788478   19.091360    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118718    0.629777   17.438072    ( 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  00:28:09  -5.77   +inf  -146.079772    2      1      
iter:   2  00:29:46  -7.02  -4.58  -146.079739    2      1      
iter:   3  00:31:23  -6.89  -4.67  -146.079690    2      1      
iter:   4  00:32:57  -6.62  -4.88  -146.079672    2      1      
iter:   5  00:34:31  -6.79  -5.17  -146.079668    2      1      
iter:   6  00:36:05  -7.53  -5.44  -146.079665    2      1      

Converged after 6 iterations.

Dipole moment: (-0.428913, -4.998641, -0.571214) |e|*Ang

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

Kinetic:       -458.162813
Potential:     +336.890891
External:        +0.000000
XC:             -31.428246
Entropy (-ST):   -0.368519
Local:           +6.804762
--------------------------
Free energy:   -146.263925
Extrapolated:  -146.079665

Fermi level: -5.25630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82028    0.22144
  0   207     -5.70317    0.21970
  0   208     -5.57807    0.21367
  0   209     -5.40206    0.18026

  1   206     -5.57909    0.42750
  1   207     -5.32556    0.29623
  1   208     -5.21641    0.17847
  1   209     -5.05729    0.05344



Forces in eV/Ang:
  0 Cu    0.01332    0.00822    0.07901
  1 Cu   -0.01018   -0.03844   -0.16675
  2 Cu   -0.00150    0.00694    0.01007
  3 Cu    0.01653    0.00927   -0.02454
  4 Cu   -0.06338    0.08602   -0.01242
  5 Cu    0.05071   -0.05928   -0.11460
  6 Cu    0.00662   -0.00130    0.00396
  7 Cu   -0.02444   -0.00190    0.01553
  8 Cu    0.05877   -0.09054    0.00342
  9 Cu   -0.12865    0.09196   -0.07961
 10 Cu    0.00006    0.00193   -0.00780
 11 Cu    0.01294   -0.01986    0.00082
 12 Cu    0.07844   -0.00404    0.02235
 13 Cu   -0.00112    0.11497    0.02478
 14 Cu   -0.00596    0.00332    0.01176
 15 Cu    0.00958    0.02589   -0.00219
 16 Cu    0.03905    0.05356    0.04348
 17 Cu    0.03862   -0.01779    0.05687
 18 Cu   -0.00475    0.00604   -0.01507
 19 Cu    0.01130    0.00639   -0.00819
 20 Cu    0.00796    0.01614    0.05400
 21 Cu    0.09874    0.06301   -0.09476
 22 Cu    0.00791   -0.01470    0.00703
 23 Cu   -0.03322    0.01199   -0.01452
 24 Cu   -0.08966   -0.01306    0.01084
 25 Cu    0.01970   -0.03812   -0.02973
 26 Cu    0.01376   -0.00886   -0.01614
 27 Cu   -0.03045    0.04301    0.00548
 28 Cu    0.02735   -0.00014    0.06856
 29 Cu   -0.04871   -0.00226   -0.00865
 30 Cu   -0.00454    0.00179    0.00230
 31 Cu   -0.19005    0.14150    0.13209
 32 Cu   -0.06075   -0.05870    0.05938
 33 Cu    0.00181    0.08210   -0.12541
 34 Cu   -0.01045   -0.02221    0.00608
 35 Cu   -0.05339    0.26151   -0.16764
 36 N     0.00300    0.00032   -0.01231
 37 O     0.00485    0.15162    0.07616
 38 C     0.00432    0.08321    0.01701
 39 N    -0.00451   -0.00911    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      2.830450    3.167863   17.938585    ( 0.0000,  0.0000,  0.0000)
  37 O      2.449352    2.409852   20.204014    ( 0.0000,  0.0000,  0.0000)
  38 C      2.626103    2.788853   19.088067    ( 0.0000,  0.0000,  0.0000)
  39 N      1.114444    0.627763   17.435126    ( 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  00:40:12  -2.85   +inf  -146.105885    3      1      
iter:   2  00:41:49  -3.78  -2.93  -146.092287    3      1      
iter:   3  00:43:26  -4.35  -3.15  -146.087014    3      1      
iter:   4  00:45:03  -3.78  -3.25  -146.075946    3      1      
iter:   5  00:46:40  -4.34  -3.38  -146.074719    3      1      
iter:   6  00:48:17  -4.65  -3.44  -146.073852    3      1      
iter:   7  00:49:55  -4.81  -3.73  -146.073174    3      1      
iter:   8  00:51:31  -4.86  -3.86  -146.073431    2      1      
iter:   9  00:53:08  -5.52  -4.00  -146.073417    2      1      
iter:  10  00:54:45  -5.17  -4.00  -146.072902    2      1      
iter:  11  00:56:22  -5.42  -4.17  -146.072922    2      1      
iter:  12  00:57:59  -6.08  -4.15  -146.072895    2      1      
iter:  13  00:59:36  -6.10  -4.21  -146.072929    2      1      
iter:  14  01:01:13  -7.08  -4.31  -146.072923    2      1      
iter:  15  01:02:50  -5.73  -4.34  -146.072916    2      1      
iter:  16  01:04:27  -6.39  -4.61  -146.072933    2      1      
iter:  17  01:06:04  -7.20  -4.64  -146.072907    2      1      
iter:  18  01:07:40  -7.31  -4.77  -146.072898    2      1      
iter:  19  01:09:14  -7.36  -4.82  -146.072906    2      1      
iter:  20  01:10:48  -7.15  -4.91  -146.072882    2      1      
iter:  21  01:12:22  -7.57  -5.00  -146.072875    2      1      

Converged after 21 iterations.

Dipole moment: (-0.423687, -5.011778, -0.584687) |e|*Ang

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

Kinetic:       -459.261948
Potential:     +337.759063
External:        +0.000000
XC:             -31.184471
Entropy (-ST):   -0.368152
Local:           +6.798558
--------------------------
Free energy:   -146.256951
Extrapolated:  -146.072875

Fermi level: -5.27075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.83819    0.22146
  0   207     -5.71819    0.21972
  0   208     -5.59268    0.21368
  0   209     -5.41659    0.18029

  1   206     -5.59419    0.42760
  1   207     -5.33930    0.29554
  1   208     -5.23174    0.17942
  1   209     -5.07152    0.05334



Forces in eV/Ang:
  0 Cu    0.01319    0.00815    0.07947
  1 Cu   -0.00992   -0.03865   -0.16692
  2 Cu   -0.00164    0.00742    0.00853
  3 Cu   -0.04360   -0.02229   -0.06844
  4 Cu   -0.06339    0.08604   -0.01196
  5 Cu    0.05063   -0.05914   -0.11423
  6 Cu    0.00662   -0.00134    0.00389
  7 Cu   -0.02376   -0.00021    0.01846
  8 Cu    0.05883   -0.09055    0.00390
  9 Cu   -0.12856    0.09209   -0.07950
 10 Cu    0.00063    0.00178   -0.00859
 11 Cu    0.01756   -0.02021    0.00250
 12 Cu    0.07866   -0.00426    0.02271
 13 Cu   -0.00103    0.11500    0.02456
 14 Cu   -0.00529    0.00345    0.01096
 15 Cu    0.00675    0.02783    0.00101
 16 Cu    0.03912    0.05394    0.04391
 17 Cu    0.03873   -0.01793    0.05725
 18 Cu   -0.00490    0.00600   -0.01491
 19 Cu    0.00641    0.00446   -0.01657
 20 Cu    0.00815    0.01618    0.05426
 21 Cu    0.09852    0.06312   -0.09466
 22 Cu    0.00782   -0.01440    0.00714
 23 Cu   -0.03291    0.01182   -0.01135
 24 Cu   -0.08973   -0.01317    0.01104
 25 Cu    0.01940   -0.03798   -0.03017
 26 Cu    0.01252   -0.00855   -0.01621
 27 Cu   -0.03281    0.04196    0.00782
 28 Cu    0.02725   -0.00008    0.06910
 29 Cu   -0.04862   -0.00251   -0.00906
 30 Cu   -0.00433    0.00121   -0.00017
 31 Cu   -0.17449    0.13016    0.11769
 32 Cu   -0.06092   -0.05890    0.05966
 33 Cu    0.00205    0.08212   -0.12571
 34 Cu   -0.01165   -0.02294    0.00469
 35 Cu   -0.06178    0.27712   -0.18695
 36 N    -0.18262   -0.13025    0.22798
 37 O     0.06742    0.43577   -0.77819
 38 C    -0.02053   -0.12906    0.63264
 39 N     0.16288    0.05774    0.08313

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      2.819663    3.166702   17.942837    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439296    2.414830   20.197604    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621196    2.788481   19.091178    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118571    0.629790   17.438046    ( 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  01:27:16  -2.88   +inf  -146.114726    3      1      
iter:   2  01:28:53  -3.82  -2.93  -146.097408    3      1      
iter:   3  01:30:29  -4.38  -3.17  -146.091242    3      1      
iter:   4  01:32:02  -3.80  -3.27  -146.083003    3      1      
iter:   5  01:33:39  -4.33  -3.38  -146.081523    3      1      
iter:   6  01:35:17  -4.78  -3.47  -146.080399    3      1      
iter:   7  01:36:53  -4.74  -3.76  -146.079907    3      1      
iter:   8  01:38:30  -5.10  -3.95  -146.079775    2      1      
iter:   9  01:40:07  -5.79  -4.01  -146.079718    2      1      
iter:  10  01:41:44  -5.14  -4.02  -146.079849    3      1      
iter:  11  01:43:21  -5.59  -4.15  -146.079925    2      1      
iter:  12  01:44:58  -5.96  -4.17  -146.079768    2      1      
iter:  13  01:46:35  -6.42  -4.34  -146.079763    2      1      
iter:  14  01:48:12  -6.63  -4.41  -146.079724    2      1      
iter:  15  01:49:49  -6.31  -4.49  -146.079662    2      1      
iter:  16  01:51:26  -6.91  -4.56  -146.079655    2      1      
iter:  17  01:53:08  -7.18  -4.64  -146.079658    2      1      
iter:  18  01:54:44  -7.40  -4.77  -146.079662    2      1      

Converged after 18 iterations.

Dipole moment: (-0.429116, -4.998357, -0.572232) |e|*Ang

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

Kinetic:       -458.058808
Potential:     +336.775365
External:        +0.000000
XC:             -31.440163
Entropy (-ST):   -0.368499
Local:           +6.828193
--------------------------
Free energy:   -146.263911
Extrapolated:  -146.079662

Fermi level: -5.25685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82073    0.22143
  0   207     -5.70363    0.21970
  0   208     -5.57863    0.21367
  0   209     -5.40258    0.18025

  1   206     -5.57962    0.42749
  1   207     -5.32611    0.29624
  1   208     -5.21693    0.17845
  1   209     -5.05783    0.05344



Forces in eV/Ang:
  0 Cu    0.01340    0.00824    0.07969
  1 Cu   -0.00999   -0.03865   -0.16623
  2 Cu   -0.00075    0.00627    0.00828
  3 Cu    0.01913    0.01071   -0.02171
  4 Cu   -0.06349    0.08610   -0.01176
  5 Cu    0.05058   -0.05933   -0.11417
  6 Cu    0.00646   -0.00097    0.00115
  7 Cu   -0.02241   -0.00223    0.01755
  8 Cu    0.05884   -0.09063    0.00405
  9 Cu   -0.12887    0.09208   -0.07897
 10 Cu    0.00013    0.00249   -0.00988
 11 Cu    0.01287   -0.01864    0.00245
 12 Cu    0.07843   -0.00408    0.02309
 13 Cu   -0.00134    0.11501    0.02537
 14 Cu   -0.00617    0.00283    0.01058
 15 Cu    0.00813    0.02598   -0.00146
 16 Cu    0.03901    0.05349    0.04414
 17 Cu    0.03872   -0.01809    0.05740
 18 Cu   -0.00447    0.00579   -0.01630
 19 Cu    0.00917    0.00502   -0.01082
 20 Cu    0.00789    0.01619    0.05460
 21 Cu    0.09856    0.06310   -0.09454
 22 Cu    0.00729   -0.01421    0.00432
 23 Cu   -0.03284    0.01208   -0.01395
 24 Cu   -0.08975   -0.01303    0.01136
 25 Cu    0.01975   -0.03801   -0.02884
 26 Cu    0.01316   -0.00884   -0.01855
 27 Cu   -0.03130    0.04257    0.00736
 28 Cu    0.02748   -0.00014    0.06908
 29 Cu   -0.04867   -0.00220   -0.00813
 30 Cu   -0.00468    0.00178   -0.00001
 31 Cu   -0.19118    0.14075    0.13500
 32 Cu   -0.06075   -0.05869    0.05976
 33 Cu    0.00225    0.08221   -0.12486
 34 Cu   -0.00986   -0.02217    0.00417
 35 Cu   -0.05367    0.26239   -0.16824
 36 N     0.00420   -0.00525    0.01344
 37 O     0.00036    0.16100    0.05158
 38 C     0.00984    0.07013    0.04019
 39 N    -0.00128   -0.01026    0.01019

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      2.819878    3.166670   17.943080    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439419    2.414924   20.197544    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621536    2.788377   19.091283    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118518    0.629835   17.438141    ( 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  02:14:17  -5.52   +inf  -146.079743    2      1      
iter:   2  02:15:53  -6.64  -4.27  -146.079643    2      1      
iter:   3  02:17:30  -7.12  -4.38  -146.079613    2      1      
iter:   4  02:19:08  -6.05  -4.46  -146.079663    2      1      
iter:   5  02:20:43  -6.92  -5.03  -146.079660    2      1      
iter:   6  02:22:18  -7.65  -5.08  -146.079653    2      1      

Converged after 6 iterations.

Dipole moment: (-0.429584, -4.998086, -0.571894) |e|*Ang

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

Kinetic:       -458.197413
Potential:     +336.917886
External:        +0.000000
XC:             -31.426677
Entropy (-ST):   -0.368518
Local:           +6.810810
--------------------------
Free energy:   -146.263911
Extrapolated:  -146.079653

Fermi level: -5.25728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82135    0.22144
  0   207     -5.70415    0.21970
  0   208     -5.57905    0.21367
  0   209     -5.40301    0.18025

  1   206     -5.58007    0.42750
  1   207     -5.32649    0.29619
  1   208     -5.21742    0.17851
  1   209     -5.05827    0.05345



Forces in eV/Ang:
  0 Cu    0.01334    0.00825    0.07824
  1 Cu   -0.00989   -0.03841   -0.16706
  2 Cu   -0.00154    0.00685    0.01146
  3 Cu    0.01545    0.00770   -0.02710
  4 Cu   -0.06342    0.08607   -0.01309
  5 Cu    0.05066   -0.05916   -0.11484
  6 Cu    0.00633   -0.00108    0.00590
  7 Cu   -0.02577   -0.00214    0.01287
  8 Cu    0.05892   -0.09056    0.00284
  9 Cu   -0.12850    0.09200   -0.07983
 10 Cu    0.00040    0.00165   -0.00598
 11 Cu    0.01307   -0.01976   -0.00126
 12 Cu    0.07856   -0.00406    0.02176
 13 Cu   -0.00128    0.11502    0.02439
 14 Cu   -0.00580    0.00271    0.01240
 15 Cu    0.00771    0.02578   -0.00310
 16 Cu    0.03917    0.05354    0.04281
 17 Cu    0.03876   -0.01799    0.05644
 18 Cu   -0.00501    0.00626   -0.01469
 19 Cu    0.01186    0.00574   -0.00899
 20 Cu    0.00771    0.01617    0.05336
 21 Cu    0.09847    0.06304   -0.09507
 22 Cu    0.00742   -0.01453    0.00867
 23 Cu   -0.03510    0.01336   -0.01716
 24 Cu   -0.08980   -0.01290    0.01028
 25 Cu    0.01958   -0.03802   -0.03007
 26 Cu    0.01371   -0.00877   -0.01398
 27 Cu   -0.02999    0.04359    0.00289
 28 Cu    0.02725   -0.00021    0.06808
 29 Cu   -0.04876   -0.00230   -0.00912
 30 Cu   -0.00395    0.00193    0.00364
 31 Cu   -0.18866    0.14157    0.13094
 32 Cu   -0.06066   -0.05885    0.05878
 33 Cu    0.00192    0.08195   -0.12585
 34 Cu   -0.01033   -0.02206    0.00802
 35 Cu   -0.05187    0.26165   -0.16663
 36 N     0.00559    0.00367   -0.01748
 37 O     0.00146    0.15827    0.06425
 38 C     0.00711    0.07900    0.03550
 39 N     0.00294   -0.00906    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      2.820405    3.166666   17.943219    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439610    2.415019   20.197420    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622266    2.788216   19.091485    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118593    0.629934   17.438389    ( 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  02:27:38  -5.52   +inf  -146.079688    2      1      
iter:   2  02:29:16  -6.41  -4.38  -146.079615    2      1      
iter:   3  02:30:54  -7.03  -4.53  -146.079603    1      1      
iter:   4  02:32:30  -6.68  -4.58  -146.079629    2      1      
iter:   5  02:34:06  -7.32  -4.87  -146.079620    2      1      
iter:   6  02:35:42  -7.51  -4.98  -146.079626    2      1      

Converged after 6 iterations.

Dipole moment: (-0.429710, -4.997378, -0.571664) |e|*Ang

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

Kinetic:       -458.115968
Potential:     +336.846853
External:        +0.000000
XC:             -31.436449
Entropy (-ST):   -0.368539
Local:           +6.810208
--------------------------
Free energy:   -146.263895
Extrapolated:  -146.079626

Fermi level: -5.25659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82070    0.22144
  0   207     -5.70346    0.21970
  0   208     -5.57829    0.21366
  0   209     -5.40217    0.18020

  1   206     -5.57933    0.42749
  1   207     -5.32586    0.29625
  1   208     -5.21674    0.17851
  1   209     -5.05762    0.05346



Forces in eV/Ang:
  0 Cu    0.01337    0.00823    0.07950
  1 Cu   -0.00997   -0.03859   -0.16617
  2 Cu   -0.00097    0.00680    0.00995
  3 Cu    0.01803    0.00960   -0.02484
  4 Cu   -0.06347    0.08605   -0.01189
  5 Cu    0.05054   -0.05923   -0.11406
  6 Cu    0.00660   -0.00105    0.00328
  7 Cu   -0.02369   -0.00190    0.01454
  8 Cu    0.05885   -0.09056    0.00402
  9 Cu   -0.12867    0.09201   -0.07899
 10 Cu    0.00037    0.00222   -0.00808
 11 Cu    0.01276   -0.01959    0.00025
 12 Cu    0.07852   -0.00406    0.02292
 13 Cu   -0.00122    0.11496    0.02533
 14 Cu   -0.00606    0.00305    0.01161
 15 Cu    0.00743    0.02686   -0.00207
 16 Cu    0.03910    0.05353    0.04395
 17 Cu    0.03877   -0.01798    0.05738
 18 Cu   -0.00466    0.00595   -0.01503
 19 Cu    0.01176    0.00613   -0.00964
 20 Cu    0.00787    0.01621    0.05445
 21 Cu    0.09850    0.06312   -0.09434
 22 Cu    0.00751   -0.01446    0.00636
 23 Cu   -0.03330    0.01228   -0.01584
 24 Cu   -0.08979   -0.01298    0.01134
 25 Cu    0.01960   -0.03801   -0.02921
 26 Cu    0.01336   -0.00888   -0.01700
 27 Cu   -0.03075    0.04257    0.00446
 28 Cu    0.02738   -0.00021    0.06907
 29 Cu   -0.04870   -0.00228   -0.00814
 30 Cu   -0.00465    0.00173    0.00160
 31 Cu   -0.19071    0.14186    0.13218
 32 Cu   -0.06075   -0.05875    0.05977
 33 Cu    0.00208    0.08207   -0.12489
 34 Cu   -0.01037   -0.02234    0.00573
 35 Cu   -0.05262    0.25938   -0.16618
 36 N     0.01138    0.00004   -0.01933
 37 O     0.00471    0.14749    0.08564
 38 C     0.01470    0.08592    0.01427
 39 N     0.00076   -0.01178    0.00253

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      2.820419    3.166666   17.943118    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439529    2.414989   20.197475    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622170    2.788234   19.091396    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118561    0.629914   17.438323    ( 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  02:47:19  -6.37   +inf  -146.079682    2      1      
iter:   2  02:48:55  -7.31  -4.69  -146.079667    2      1      
iter:   3  02:50:31  -7.46  -4.76  -146.079643    2      1      

Converged after 3 iterations.

Dipole moment: (-0.428878, -4.997738, -0.570023) |e|*Ang

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

Kinetic:       -458.217757
Potential:     +336.943192
External:        +0.000000
XC:             -31.423742
Entropy (-ST):   -0.368517
Local:           +6.802923
--------------------------
Free energy:   -146.263902
Extrapolated:  -146.079643

Fermi level: -5.25521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81958    0.22144
  0   207     -5.70221    0.21971
  0   208     -5.57691    0.21366
  0   209     -5.40101    0.18027

  1   206     -5.57802    0.42750
  1   207     -5.32443    0.29621
  1   208     -5.21534    0.17850
  1   209     -5.05622    0.05345



Forces in eV/Ang:
  0 Cu    0.01332    0.00825    0.07812
  1 Cu   -0.00986   -0.03842   -0.16723
  2 Cu   -0.00179    0.00663    0.01149
  3 Cu    0.01894    0.01001   -0.02405
  4 Cu   -0.06341    0.08604   -0.01317
  5 Cu    0.05061   -0.05913   -0.11491
  6 Cu    0.00599   -0.00113    0.00551
  7 Cu   -0.02522   -0.00243    0.01393
  8 Cu    0.05889   -0.09056    0.00271
  9 Cu   -0.12852    0.09195   -0.07979
 10 Cu    0.00051    0.00161   -0.00570
 11 Cu    0.01436   -0.01849   -0.00119
 12 Cu    0.07857   -0.00407    0.02162
 13 Cu   -0.00119    0.11505    0.02443
 14 Cu   -0.00541    0.00247    0.01252
 15 Cu    0.00569    0.02557   -0.00260
 16 Cu    0.03915    0.05358    0.04271
 17 Cu    0.03875   -0.01796    0.05645
 18 Cu   -0.00512    0.00648   -0.01470
 19 Cu    0.01130    0.00512   -0.00804
 20 Cu    0.00783    0.01619    0.05326
 21 Cu    0.09848    0.06303   -0.09512
 22 Cu    0.00742   -0.01442    0.00829
 23 Cu   -0.03495    0.01317   -0.01564
 24 Cu   -0.08979   -0.01296    0.01009
 25 Cu    0.01947   -0.03793   -0.02996
 26 Cu    0.01349   -0.00855   -0.01403
 27 Cu   -0.03022    0.04385    0.00405
 28 Cu    0.02725   -0.00020    0.06794
 29 Cu   -0.04872   -0.00231   -0.00902
 30 Cu   -0.00349    0.00167    0.00326
 31 Cu   -0.18896    0.14083    0.13000
 32 Cu   -0.06074   -0.05884    0.05861
 33 Cu    0.00196    0.08191   -0.12590
 34 Cu   -0.01043   -0.02183    0.00753
 35 Cu   -0.05354    0.26078   -0.16660
 36 N    -0.03062    0.00209   -0.01192
 37 O    -0.01543    0.14240    0.10355
 38 C    -0.01791    0.09338   -0.00001
 39 N    -0.00306   -0.01664   -0.00715

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      2.816033    3.167224   17.930110    ( 0.0000,  0.0000,  0.0000)
  37 O      2.426276    2.410718   20.205061    ( 0.0000,  0.0000,  0.0000)
  38 C      2.602942    2.791609   19.079183    ( 0.0000,  0.0000,  0.0000)
  39 N      1.114438    0.626595   17.427662    ( 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  03:02:13  -2.37   +inf  -146.147885    4      1      
iter:   2  03:03:48  -3.30  -2.78  -146.124459    3      1      
iter:   3  03:05:22  -3.89  -2.90  -146.107564    3      1      
iter:   4  03:06:59  -3.26  -2.99  -146.067776    4      1      
iter:   5  03:08:36  -3.93  -3.17  -146.065587    3      1      
iter:   6  03:10:13  -4.17  -3.20  -146.063623    3      1      
iter:   7  03:11:49  -4.24  -3.49  -146.060871    3      1      
iter:   8  03:13:26  -4.37  -3.54  -146.060739    3      1      
iter:   9  03:15:03  -4.86  -3.71  -146.060787    2      1      
iter:  10  03:16:40  -4.57  -3.71  -146.059302    3      1      
iter:  11  03:18:17  -4.99  -3.87  -146.059406    2      1      
iter:  12  03:19:54  -5.20  -3.87  -146.059238    2      1      
iter:  13  03:21:31  -5.58  -4.10  -146.059272    2      1      
iter:  14  03:23:08  -5.99  -4.10  -146.059282    2      1      
iter:  15  03:24:44  -6.38  -4.17  -146.059294    2      1      
iter:  16  03:26:22  -6.42  -4.21  -146.059221    2      1      
iter:  17  03:27:59  -6.70  -4.37  -146.059208    2      1      
iter:  18  03:29:35  -5.81  -4.37  -146.059290    2      1      
iter:  19  03:31:11  -6.44  -4.62  -146.059284    2      1      
iter:  20  03:32:47  -7.33  -4.71  -146.059269    1      1      
iter:  21  03:34:23  -7.16  -4.73  -146.059251    2      1      
iter:  22  03:36:00  -7.21  -4.83  -146.059235    2      1      
iter:  23  03:37:36  -7.79  -4.84  -146.059233    2      1      

Converged after 23 iterations.

Dipole moment: (-0.420898, -5.017993, -0.594757) |e|*Ang

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

Kinetic:       -459.923521
Potential:     +338.284890
External:        +0.000000
XC:             -31.042680
Entropy (-ST):   -0.367540
Local:           +6.805848
--------------------------
Free energy:   -146.243004
Extrapolated:  -146.059233

Fermi level: -5.28179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.84726    0.22145
  0   207     -5.72882    0.21971
  0   208     -5.60509    0.21379
  0   209     -5.43065    0.18130

  1   206     -5.60612    0.42775
  1   207     -5.34993    0.29513
  1   208     -5.24271    0.17934
  1   209     -5.08150    0.05285



Forces in eV/Ang:
  0 Cu    0.01294    0.00800    0.07783
  1 Cu   -0.01001   -0.03859   -0.16791
  2 Cu   -0.00097    0.00798    0.00998
  3 Cu   -0.09871   -0.05253   -0.11139
  4 Cu   -0.06357    0.08639   -0.01337
  5 Cu    0.05067   -0.05931   -0.11561
  6 Cu    0.00702   -0.00130    0.00485
  7 Cu   -0.02628    0.00025    0.01549
  8 Cu    0.05900   -0.09089    0.00248
  9 Cu   -0.12848    0.09238   -0.08012
 10 Cu    0.00038    0.00154   -0.00847
 11 Cu    0.01904   -0.01987   -0.00218
 12 Cu    0.07890   -0.00437    0.02155
 13 Cu   -0.00137    0.11501    0.02388
 14 Cu   -0.00497    0.00238    0.00988
 15 Cu    0.04186    0.01073   -0.02558
 16 Cu    0.03921    0.05413    0.04282
 17 Cu    0.03887   -0.01824    0.05688
 18 Cu   -0.00604    0.00602   -0.01769
 19 Cu   -0.00262    0.02877   -0.04603
 20 Cu    0.00766    0.01609    0.05347
 21 Cu    0.09835    0.06322   -0.09598
 22 Cu    0.00769   -0.01436    0.00876
 23 Cu   -0.03663    0.01443   -0.01386
 24 Cu   -0.08985   -0.01294    0.01001
 25 Cu    0.01981   -0.03794   -0.03041
 26 Cu    0.01230   -0.00837   -0.01480
 27 Cu   -0.03224    0.04262    0.00547
 28 Cu    0.02733    0.00004    0.06841
 29 Cu   -0.04866   -0.00237   -0.00984
 30 Cu   -0.00353    0.00121    0.00016
 31 Cu   -0.16767    0.12404    0.09988
 32 Cu   -0.06057   -0.05906    0.05865
 33 Cu    0.00219    0.08231   -0.12649
 34 Cu   -0.01127   -0.02341    0.00706
 35 Cu   -0.06534    0.32065   -0.23166
 36 N    -0.01282   -0.14262    0.36109
 37 O     0.18978    0.66499   -1.56373
 38 C    -0.02214   -0.40058    1.35193
 39 N     0.18648    0.08421    0.20511

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      2.820435    3.166659   17.943148    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439382    2.414933   20.197659    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622120    2.788316   19.091371    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118586    0.629892   17.438137    ( 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  -2.39   +inf  -146.175031    4      1      
iter:   2  03:58:30  -3.31  -2.76  -146.143007    3      1      
iter:   3  04:00:08  -3.91  -2.91  -146.126033    3      1      
iter:   4  04:01:45  -3.20  -2.99  -146.089623    4      1      
iter:   5  04:03:22  -3.83  -3.15  -146.085852    3      1      
iter:   6  04:04:59  -4.10  -3.23  -146.082436    3      1      
iter:   7  04:06:36  -4.21  -3.45  -146.081211    3      1      
iter:   8  04:08:13  -4.55  -3.58  -146.080480    2      1      
iter:   9  04:09:49  -5.13  -3.73  -146.080291    2      1      
iter:  10  04:11:26  -4.70  -3.74  -146.079946    3      1      
iter:  11  04:13:03  -4.89  -3.86  -146.080352    2      1      
iter:  12  04:14:40  -5.71  -3.91  -146.080059    2      1      
iter:  13  04:16:17  -5.20  -3.98  -146.079722    2      1      
iter:  14  04:17:54  -5.70  -4.15  -146.079788    2      1      
iter:  15  04:19:32  -6.62  -4.28  -146.079773    2      1      
iter:  16  04:21:09  -5.76  -4.29  -146.079638    2      1      
iter:  17  04:22:46  -5.90  -4.44  -146.079626    2      1      
iter:  18  04:24:22  -6.52  -4.46  -146.079627    2      1      
iter:  19  04:25:59  -7.14  -4.48  -146.079624    2      1      
iter:  20  04:27:37  -6.65  -4.56  -146.079637    2      1      
iter:  21  04:29:11  -6.99  -4.71  -146.079639    2      1      
iter:  22  04:30:44  -7.85  -4.72  -146.079637    2      1      

Converged after 22 iterations.

Dipole moment: (-0.429192, -4.997331, -0.571174) |e|*Ang

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

Kinetic:       -458.154964
Potential:     +336.862588
External:        +0.000000
XC:             -31.431686
Entropy (-ST):   -0.368552
Local:           +6.828701
--------------------------
Free energy:   -146.263913
Extrapolated:  -146.079637

Fermi level: -5.25630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82057    0.22144
  0   207     -5.70328    0.21971
  0   208     -5.57796    0.21366
  0   209     -5.40195    0.18022

  1   206     -5.57909    0.42750
  1   207     -5.32546    0.29615
  1   208     -5.21647    0.17854
  1   209     -5.05736    0.05348



Forces in eV/Ang:
  0 Cu    0.01344    0.00823    0.07781
  1 Cu   -0.01003   -0.03855   -0.16704
  2 Cu   -0.00216    0.00754    0.00797
  3 Cu    0.02078    0.01028   -0.01951
  4 Cu   -0.06345    0.08596   -0.01348
  5 Cu    0.05058   -0.05916   -0.11448
  6 Cu    0.00654   -0.00122    0.00260
  7 Cu   -0.02657   -0.00114    0.01862
  8 Cu    0.05869   -0.09055    0.00231
  9 Cu   -0.12859    0.09196   -0.07953
 10 Cu    0.00076    0.00103   -0.00973
 11 Cu    0.01241   -0.02083    0.00390
 12 Cu    0.07840   -0.00400    0.02125
 13 Cu   -0.00110    0.11494    0.02481
 14 Cu   -0.00531    0.00321    0.01040
 15 Cu    0.00651    0.02748    0.00225
 16 Cu    0.03906    0.05349    0.04231
 17 Cu    0.03866   -0.01793    0.05684
 18 Cu   -0.00549    0.00666   -0.01642
 19 Cu    0.01224    0.00396   -0.00442
 20 Cu    0.00811    0.01623    0.05298
 21 Cu    0.09847    0.06313   -0.09459
 22 Cu    0.00796   -0.01505    0.00523
 23 Cu   -0.03466    0.01284   -0.01361
 24 Cu   -0.08972   -0.01308    0.00969
 25 Cu    0.01956   -0.03803   -0.02940
 26 Cu    0.01384   -0.00858   -0.01755
 27 Cu   -0.03243    0.04466    0.00806
 28 Cu    0.02740   -0.00016    0.06734
 29 Cu   -0.04863   -0.00229   -0.00861
 30 Cu   -0.00377    0.00149    0.00149
 31 Cu   -0.18893    0.14147    0.13471
 32 Cu   -0.06082   -0.05867    0.05821
 33 Cu    0.00200    0.08211   -0.12545
 34 Cu   -0.01128   -0.02205    0.00442
 35 Cu   -0.05200    0.25894   -0.16525
 36 N    -0.02284   -0.00833    0.01606
 37 O    -0.00536    0.15047    0.07987
 38 C    -0.02725    0.08159    0.01951
 39 N    -0.00042   -0.01506    0.01309

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      2.820470    3.166622   17.943417    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439498    2.414916   20.197770    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621991    2.788261   19.091468    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118563    0.629868   17.438301    ( 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  04:49:49  -5.20   +inf  -146.080147    2      1      
iter:   2  04:51:27  -6.37  -4.17  -146.079919    2      1      
iter:   3  04:53:05  -7.06  -4.34  -146.079911    2      1      
iter:   4  04:54:42  -6.70  -4.34  -146.079977    2      1      
iter:   5  04:56:20  -5.48  -4.29  -146.079623    2      1      
iter:   6  04:57:57  -6.15  -4.91  -146.079625    2      1      
iter:   7  04:59:34  -6.78  -5.18  -146.079632    2      1      
iter:   8  05:01:11  -7.71  -5.28  -146.079642    2      1      

Converged after 8 iterations.

Dipole moment: (-0.429462, -4.997831, -0.572392) |e|*Ang

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

Kinetic:       -458.140406
Potential:     +336.868498
External:        +0.000000
XC:             -31.431055
Entropy (-ST):   -0.368533
Local:           +6.807588
--------------------------
Free energy:   -146.263908
Extrapolated:  -146.079642

Fermi level: -5.25752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82174    0.22144
  0   207     -5.70440    0.21970
  0   208     -5.57920    0.21366
  0   209     -5.40322    0.18024

  1   206     -5.58029    0.42750
  1   207     -5.32675    0.29622
  1   208     -5.21765    0.17850
  1   209     -5.05857    0.05347



Forces in eV/Ang:
  0 Cu    0.01334    0.00826    0.07945
  1 Cu   -0.00993   -0.03848   -0.16673
  2 Cu   -0.00121    0.00673    0.01063
  3 Cu    0.01639    0.00885   -0.02529
  4 Cu   -0.06341    0.08606   -0.01200
  5 Cu    0.05061   -0.05919   -0.11453
  6 Cu    0.00636   -0.00115    0.00457
  7 Cu   -0.02443   -0.00185    0.01419
  8 Cu    0.05891   -0.09056    0.00394
  9 Cu   -0.12864    0.09198   -0.07950
 10 Cu    0.00040    0.00207   -0.00704
 11 Cu    0.01374   -0.01944   -0.00026
 12 Cu    0.07853   -0.00407    0.02282
 13 Cu   -0.00124    0.11504    0.02483
 14 Cu   -0.00586    0.00290    0.01211
 15 Cu    0.00806    0.02595   -0.00202
 16 Cu    0.03912    0.05353    0.04386
 17 Cu    0.03877   -0.01795    0.05689
 18 Cu   -0.00473    0.00597   -0.01477
 19 Cu    0.01137    0.00638   -0.00917
 20 Cu    0.00777    0.01619    0.05443
 21 Cu    0.09853    0.06307   -0.09486
 22 Cu    0.00740   -0.01434    0.00757
 23 Cu   -0.03396    0.01260   -0.01556
 24 Cu   -0.08979   -0.01295    0.01130
 25 Cu    0.01953   -0.03800   -0.02976
 26 Cu    0.01330   -0.00870   -0.01529
 27 Cu   -0.03040    0.04290    0.00457
 28 Cu    0.02730   -0.00021    0.06909
 29 Cu   -0.04875   -0.00229   -0.00868
 30 Cu   -0.00427    0.00161    0.00234
 31 Cu   -0.18991    0.14130    0.13243
 32 Cu   -0.06071   -0.05880    0.05974
 33 Cu    0.00198    0.08197   -0.12552
 34 Cu   -0.01027   -0.02214    0.00664
 35 Cu   -0.05311    0.25975   -0.16515
 36 N    -0.00864    0.00684   -0.02339
 37 O     0.00481    0.15584    0.06439
 38 C    -0.00202    0.07900    0.04193
 39 N     0.00098   -0.01187    0.00774

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      2.820484    3.166637   17.943501    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439649    2.414875   20.197748    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622056    2.788201   19.091596    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118554    0.629924   17.438466    ( 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  05:06:30  -6.35   +inf  -146.079661    2      1      
iter:   2  05:08:07  -7.35  -4.67  -146.079622    2      1      
iter:   3  05:09:44  -8.01  -4.78  -146.079615    2      1      

Converged after 3 iterations.

Dipole moment: (-0.429985, -4.997532, -0.573132) |e|*Ang

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

Kinetic:       -458.181085
Potential:     +336.904276
External:        +0.000000
XC:             -31.427353
Entropy (-ST):   -0.368576
Local:           +6.808836
--------------------------
Free energy:   -146.263903
Extrapolated:  -146.079615

Fermi level: -5.25889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82284    0.22144
  0   207     -5.70577    0.21970
  0   208     -5.58067    0.21367
  0   209     -5.40442    0.18018

  1   206     -5.58171    0.42750
  1   207     -5.32810    0.29619
  1   208     -5.21904    0.17852
  1   209     -5.05997    0.05348



Forces in eV/Ang:
  0 Cu    0.01334    0.00819    0.07654
  1 Cu   -0.00984   -0.03856   -0.16698
  2 Cu   -0.00181    0.00720    0.01098
  3 Cu    0.01687    0.00912   -0.02232
  4 Cu   -0.06350    0.08600   -0.01477
  5 Cu    0.05051   -0.05901   -0.11484
  6 Cu    0.00656   -0.00106    0.00539
  7 Cu   -0.02613   -0.00135    0.01866
  8 Cu    0.05879   -0.09053    0.00103
  9 Cu   -0.12845    0.09193   -0.07981
 10 Cu    0.00072    0.00147   -0.00645
 11 Cu    0.01280   -0.02138    0.00303
 12 Cu    0.07856   -0.00407    0.02003
 13 Cu   -0.00110    0.11487    0.02453
 14 Cu   -0.00516    0.00338    0.01346
 15 Cu    0.00896    0.02681    0.00105
 16 Cu    0.03909    0.05357    0.04112
 17 Cu    0.03873   -0.01793    0.05654
 18 Cu   -0.00480    0.00632   -0.01361
 19 Cu    0.01220    0.00718   -0.00595
 20 Cu    0.00799    0.01625    0.05155
 21 Cu    0.09828    0.06309   -0.09503
 22 Cu    0.00772   -0.01471    0.00841
 23 Cu   -0.03327    0.01222   -0.01159
 24 Cu   -0.08982   -0.01305    0.00837
 25 Cu    0.01938   -0.03791   -0.03025
 26 Cu    0.01343   -0.00882   -0.01471
 27 Cu   -0.03131    0.04370    0.00848
 28 Cu    0.02743   -0.00024    0.06614
 29 Cu   -0.04861   -0.00234   -0.00872
 30 Cu   -0.00436    0.00150    0.00460
 31 Cu   -0.18873    0.14085    0.13350
 32 Cu   -0.06082   -0.05868    0.05685
 33 Cu    0.00207    0.08194   -0.12575
 34 Cu   -0.01093   -0.02233    0.00713
 35 Cu   -0.05307    0.25879   -0.16386
 36 N    -0.01292    0.00504   -0.02985
 37 O     0.00302    0.15181    0.06747
 38 C     0.00062    0.07936    0.03711
 39 N    -0.00162   -0.00965   -0.00111

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      2.820451    3.166640   17.943394    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439741    2.414830   20.197730    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622134    2.788159   19.091664    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118502    0.630008   17.438456    ( 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  05:18:16  -5.16   +inf  -146.079977    3      1      
iter:   2  05:19:53  -6.33  -3.91  -146.079874    2      1      
iter:   3  05:21:30  -6.65  -4.07  -146.079826    2      1      
iter:   4  05:23:03  -5.82  -4.17  -146.079632    2      1      
iter:   5  05:24:36  -6.16  -4.58  -146.079621    2      1      
iter:   6  05:26:09  -6.77  -4.85  -146.079610    2      1      
iter:   7  05:27:42  -7.28  -5.14  -146.079616    2      1      
iter:   8  05:29:15  -7.99  -5.55  -146.079619    2      1      

Converged after 8 iterations.

Dipole moment: (-0.429873, -4.996783, -0.571576) |e|*Ang

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

Kinetic:       -458.188807
Potential:     +336.913483
External:        +0.000000
XC:             -31.426162
Entropy (-ST):   -0.368536
Local:           +6.806135
--------------------------
Free energy:   -146.263887
Extrapolated:  -146.079619

Fermi level: -5.25666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82079    0.22144
  0   207     -5.70353    0.21970
  0   208     -5.57836    0.21366
  0   209     -5.40233    0.18023

  1   206     -5.57942    0.42749
  1   207     -5.32591    0.29623
  1   208     -5.21679    0.17850
  1   209     -5.05772    0.05348



Forces in eV/Ang:
  0 Cu    0.01335    0.00825    0.07885
  1 Cu   -0.00990   -0.03851   -0.16663
  2 Cu   -0.00118    0.00667    0.01051
  3 Cu    0.01901    0.01004   -0.02323
  4 Cu   -0.06345    0.08607   -0.01249
  5 Cu    0.05058   -0.05920   -0.11446
  6 Cu    0.00649   -0.00107    0.00424
  7 Cu   -0.02448   -0.00217    0.01516
  8 Cu    0.05889   -0.09058    0.00338
  9 Cu   -0.12865    0.09199   -0.07944
 10 Cu    0.00042    0.00218   -0.00708
 11 Cu    0.01350   -0.01921    0.00057
 12 Cu    0.07853   -0.00408    0.02229
 13 Cu   -0.00124    0.11503    0.02488
 14 Cu   -0.00597    0.00275    0.01191
 15 Cu    0.00564    0.02694   -0.00034
 16 Cu    0.03910    0.05354    0.04335
 17 Cu    0.03877   -0.01800    0.05695
 18 Cu   -0.00482    0.00601   -0.01501
 19 Cu    0.01185    0.00552   -0.00776
 20 Cu    0.00782    0.01620    0.05386
 21 Cu    0.09849    0.06307   -0.09476
 22 Cu    0.00730   -0.01439    0.00730
 23 Cu   -0.03396    0.01279   -0.01483
 24 Cu   -0.08980   -0.01298    0.01072
 25 Cu    0.01956   -0.03796   -0.02967
 26 Cu    0.01341   -0.00880   -0.01581
 27 Cu   -0.03051    0.04306    0.00541
 28 Cu    0.02736   -0.00020    0.06851
 29 Cu   -0.04872   -0.00229   -0.00858
 30 Cu   -0.00429    0.00176    0.00222
 31 Cu   -0.18985    0.14097    0.13247
 32 Cu   -0.06074   -0.05878    0.05919
 33 Cu    0.00207    0.08198   -0.12541
 34 Cu   -0.01021   -0.02208    0.00657
 35 Cu   -0.05325    0.25968   -0.16491
 36 N    -0.01263    0.00156   -0.01483
 37 O    -0.00297    0.14810    0.08605
 38 C     0.00116    0.08836    0.01218
 39 N    -0.00056   -0.01508   -0.00307

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      2.820339    3.166676   17.942979    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439884    2.414715   20.197737    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622359    2.788106   19.091720    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118349    0.630172   17.438291    ( 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  05:33:17  -5.84   +inf  -146.079560    2      1      
iter:   2  05:34:51  -6.77  -4.61  -146.079590    2      1      
iter:   3  05:36:27  -7.35  -4.79  -146.079607    2      1      
iter:   4  05:38:04  -6.70  -4.87  -146.079600    2      1      
iter:   5  05:39:41  -7.00  -4.96  -146.079602    2      1      
iter:   6  05:41:18  -7.86  -5.06  -146.079594    2      1      

Converged after 6 iterations.

Dipole moment: (-0.430583, -4.995420, -0.570590) |e|*Ang

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

Kinetic:       -458.250899
Potential:     +336.969219
External:        +0.000000
XC:             -31.416548
Entropy (-ST):   -0.368536
Local:           +6.802902
--------------------------
Free energy:   -146.263862
Extrapolated:  -146.079594

Fermi level: -5.25564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81974    0.22144
  0   207     -5.70252    0.21970
  0   208     -5.57737    0.21366
  0   209     -5.40124    0.18020

  1   206     -5.57839    0.42749
  1   207     -5.32487    0.29621
  1   208     -5.21581    0.17853
  1   209     -5.05670    0.05347



Forces in eV/Ang:
  0 Cu    0.01335    0.00822    0.07885
  1 Cu   -0.00994   -0.03857   -0.16663
  2 Cu   -0.00138    0.00673    0.00999
  3 Cu    0.01748    0.00923   -0.02408
  4 Cu   -0.06346    0.08605   -0.01249
  5 Cu    0.05055   -0.05918   -0.11443
  6 Cu    0.00646   -0.00094    0.00416
  7 Cu   -0.02490   -0.00200    0.01609
  8 Cu    0.05884   -0.09057    0.00336
  9 Cu   -0.12862    0.09198   -0.07937
 10 Cu    0.00055    0.00191   -0.00741
 11 Cu    0.01307   -0.02000    0.00093
 12 Cu    0.07852   -0.00409    0.02229
 13 Cu   -0.00123    0.11492    0.02494
 14 Cu   -0.00575    0.00268    0.01169
 15 Cu    0.00566    0.02735    0.00007
 16 Cu    0.03909    0.05355    0.04336
 17 Cu    0.03875   -0.01798    0.05697
 18 Cu   -0.00494    0.00625   -0.01545
 19 Cu    0.01233    0.00740   -0.00807
 20 Cu    0.00789    0.01621    0.05385
 21 Cu    0.09843    0.06310   -0.09466
 22 Cu    0.00728   -0.01446    0.00723
 23 Cu   -0.03384    0.01281   -0.01413
 24 Cu   -0.08978   -0.01301    0.01069
 25 Cu    0.01958   -0.03798   -0.02969
 26 Cu    0.01343   -0.00885   -0.01604
 27 Cu   -0.03099    0.04330    0.00596
 28 Cu    0.02740   -0.00019    0.06847
 29 Cu   -0.04866   -0.00225   -0.00846
 30 Cu   -0.00414    0.00183    0.00226
 31 Cu   -0.18954    0.14108    0.13184
 32 Cu   -0.06075   -0.05873    0.05919
 33 Cu    0.00210    0.08203   -0.12537
 34 Cu   -0.01036   -0.02208    0.00600
 35 Cu   -0.05334    0.26013   -0.16633
 36 N    -0.01493   -0.00597    0.00305
 37 O     0.00147    0.14774    0.08286
 38 C     0.00767    0.09517   -0.01291
 39 N     0.00198   -0.01503   -0.00089

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      2.820265    3.166668   17.942722    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440071    2.414675   20.197706    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622629    2.788124   19.091636    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118252    0.630269   17.438174    ( 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  -6.01   +inf  -146.079628    2      1      
iter:   2  05:50:01  -6.97  -4.74  -146.079592    2      1      
iter:   3  05:51:35  -7.54  -4.93  -146.079582    2      1      

Converged after 3 iterations.

Dipole moment: (-0.431081, -4.994440, -0.570022) |e|*Ang

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

Kinetic:       -458.091668
Potential:     +336.824010
External:        +0.000000
XC:             -31.431047
Entropy (-ST):   -0.368548
Local:           +6.803397
--------------------------
Free energy:   -146.263856
Extrapolated:  -146.079582

Fermi level: -5.25465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81882    0.22144
  0   207     -5.70160    0.21971
  0   208     -5.57636    0.21366
  0   209     -5.40019    0.18018

  1   206     -5.57733    0.42748
  1   207     -5.32393    0.29626
  1   208     -5.21489    0.17861
  1   209     -5.05566    0.05345



Forces in eV/Ang:
  0 Cu    0.01345    0.00824    0.07967
  1 Cu   -0.00987   -0.03831   -0.16615
  2 Cu   -0.00134    0.00719    0.01097
  3 Cu    0.01512    0.00870   -0.02738
  4 Cu   -0.06355    0.08612   -0.01187
  5 Cu    0.05091   -0.05931   -0.11402
  6 Cu    0.00658   -0.00150    0.00457
  7 Cu   -0.02384   -0.00240    0.01301
  8 Cu    0.05891   -0.09059    0.00403
  9 Cu   -0.12856    0.09215   -0.07934
 10 Cu   -0.00031    0.00198   -0.00731
 11 Cu    0.01277   -0.02007   -0.00162
 12 Cu    0.07862   -0.00392    0.02292
 13 Cu   -0.00124    0.11513    0.02523
 14 Cu   -0.00599    0.00402    0.01189
 15 Cu    0.00551    0.02764   -0.00276
 16 Cu    0.03925    0.05356    0.04410
 17 Cu    0.03879   -0.01793    0.05759
 18 Cu   -0.00433    0.00598   -0.01443
 19 Cu    0.01215    0.00818   -0.01031
 20 Cu    0.00791    0.01622    0.05462
 21 Cu    0.09873    0.06303   -0.09404
 22 Cu    0.00854   -0.01473    0.00778
 23 Cu   -0.03301    0.01178   -0.01756
 24 Cu   -0.08997   -0.01292    0.01153
 25 Cu    0.01950   -0.03816   -0.02942
 26 Cu    0.01359   -0.00881   -0.01568
 27 Cu   -0.02972    0.04278    0.00254
 28 Cu    0.02731   -0.00038    0.06918
 29 Cu   -0.04906   -0.00246   -0.00824
 30 Cu   -0.00497    0.00159    0.00286
 31 Cu   -0.19004    0.14194    0.13014
 32 Cu   -0.06084   -0.05886    0.06013
 33 Cu    0.00172    0.08187   -0.12480
 34 Cu   -0.01075   -0.02247    0.00658
 35 Cu   -0.05374    0.26101   -0.16913
 36 N    -0.01462   -0.01139    0.02394
 37 O     0.00478    0.14787    0.08674
 38 C     0.01158    0.09773   -0.01891
 39 N     0.00520   -0.01476   -0.00033

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      2.820153    3.166595   17.942495    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440515    2.414620   20.197721    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623214    2.788224   19.091418    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118145    0.630362   17.437969    ( 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  05:57:06  -5.00   +inf  -146.080101    2      1      
iter:   2  05:58:44  -6.16  -4.19  -146.079976    2      1      
iter:   3  06:00:22  -5.85  -4.31  -146.079694    2      1      
iter:   4  06:01:59  -6.57  -4.60  -146.079638    2      1      
iter:   5  06:03:37  -6.99  -4.70  -146.079625    2      1      
iter:   6  06:05:11  -6.12  -4.73  -146.079577    2      1      
iter:   7  06:06:42  -6.59  -4.95  -146.079569    2      1      
iter:   8  06:08:15  -7.47  -5.11  -146.079578    2      1      

Converged after 8 iterations.

Dipole moment: (-0.431634, -4.993646, -0.570848) |e|*Ang

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

Kinetic:       -458.181767
Potential:     +336.904187
External:        +0.000000
XC:             -31.421248
Entropy (-ST):   -0.368529
Local:           +6.803515
--------------------------
Free energy:   -146.263842
Extrapolated:  -146.079578

Fermi level: -5.25574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81992    0.22144
  0   207     -5.70261    0.21970
  0   208     -5.57746    0.21366
  0   209     -5.40133    0.18020

  1   206     -5.57848    0.42749
  1   207     -5.32495    0.29620
  1   208     -5.21597    0.17861
  1   209     -5.05679    0.05347



Forces in eV/Ang:
  0 Cu    0.01338    0.00821    0.07940
  1 Cu   -0.00991   -0.03849   -0.16638
  2 Cu   -0.00140    0.00694    0.00989
  3 Cu    0.01379    0.00710   -0.02678
  4 Cu   -0.06351    0.08609   -0.01204
  5 Cu    0.05071   -0.05925   -0.11417
  6 Cu    0.00645   -0.00111    0.00410
  7 Cu   -0.02479   -0.00185    0.01550
  8 Cu    0.05887   -0.09059    0.00385
  9 Cu   -0.12862    0.09210   -0.07922
 10 Cu    0.00025    0.00180   -0.00768
 11 Cu    0.01331   -0.01993    0.00033
 12 Cu    0.07858   -0.00404    0.02277
 13 Cu   -0.00126    0.11499    0.02518
 14 Cu   -0.00571    0.00318    0.01141
 15 Cu    0.00595    0.02695   -0.00042
 16 Cu    0.03917    0.05357    0.04389
 17 Cu    0.03875   -0.01799    0.05733
 18 Cu   -0.00469    0.00626   -0.01525
 19 Cu    0.01161    0.00967   -0.00985
 20 Cu    0.00790    0.01622    0.05436
 21 Cu    0.09855    0.06309   -0.09433
 22 Cu    0.00782   -0.01456    0.00725
 23 Cu   -0.03388    0.01280   -0.01476
 24 Cu   -0.08987   -0.01298    0.01123
 25 Cu    0.01958   -0.03807   -0.02944
 26 Cu    0.01340   -0.00884   -0.01601
 27 Cu   -0.03075    0.04297    0.00533
 28 Cu    0.02735   -0.00025    0.06899
 29 Cu   -0.04882   -0.00233   -0.00827
 30 Cu   -0.00444    0.00176    0.00226
 31 Cu   -0.18834    0.14060    0.13045
 32 Cu   -0.06078   -0.05880    0.05975
 33 Cu    0.00197    0.08203   -0.12500
 34 Cu   -0.01059   -0.02234    0.00610
 35 Cu   -0.05382    0.26310   -0.16921
 36 N    -0.00927   -0.00687    0.02331
 37 O     0.00919    0.15663    0.06536
 38 C     0.00204    0.08995    0.00848
 39 N     0.01255   -0.02036    0.00701

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      2.820158    3.166524   17.942622    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440752    2.414688   20.197559    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623417    2.788310   19.091245    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118293    0.630213   17.437973    ( 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  06:12:13  -5.75   +inf  -146.079748    2      1      
iter:   2  06:13:50  -6.84  -4.42  -146.079674    2      1      
iter:   3  06:15:27  -6.91  -4.52  -146.079602    2      1      
iter:   4  06:17:00  -6.71  -4.77  -146.079596    2      1      
iter:   5  06:18:30  -6.80  -4.99  -146.079590    2      1      
iter:   6  06:20:02  -7.21  -5.04  -146.079593    2      1      
iter:   7  06:21:35  -7.90  -5.33  -146.079594    2      1      

Converged after 7 iterations.

Dipole moment: (-0.431029, -4.994703, -0.571681) |e|*Ang

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

Kinetic:       -458.128996
Potential:     +336.855957
External:        +0.000000
XC:             -31.431136
Entropy (-ST):   -0.368513
Local:           +6.808837
--------------------------
Free energy:   -146.263850
Extrapolated:  -146.079594

Fermi level: -5.25668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82091    0.22144
  0   207     -5.70354    0.21970
  0   208     -5.57844    0.21367
  0   209     -5.40236    0.18023

  1   206     -5.57946    0.42750
  1   207     -5.32589    0.29619
  1   208     -5.21687    0.17857
  1   209     -5.05773    0.05347



Forces in eV/Ang:
  0 Cu    0.01337    0.00824    0.07937
  1 Cu   -0.00987   -0.03850   -0.16643
  2 Cu   -0.00121    0.00689    0.01044
  3 Cu    0.01477    0.00750   -0.02765
  4 Cu   -0.06346    0.08609   -0.01203
  5 Cu    0.05067   -0.05923   -0.11426
  6 Cu    0.00648   -0.00118    0.00425
  7 Cu   -0.02451   -0.00208    0.01335
  8 Cu    0.05891   -0.09058    0.00386
  9 Cu   -0.12864    0.09208   -0.07925
 10 Cu    0.00023    0.00197   -0.00739
 11 Cu    0.01347   -0.01925   -0.00097
 12 Cu    0.07858   -0.00405    0.02279
 13 Cu   -0.00128    0.11504    0.02510
 14 Cu   -0.00592    0.00308    0.01165
 15 Cu    0.00599    0.02662   -0.00215
 16 Cu    0.03917    0.05356    0.04386
 17 Cu    0.03876   -0.01802    0.05721
 18 Cu   -0.00475    0.00604   -0.01490
 19 Cu    0.01137    0.00841   -0.01121
 20 Cu    0.00779    0.01620    0.05437
 21 Cu    0.09856    0.06309   -0.09444
 22 Cu    0.00773   -0.01449    0.00717
 23 Cu   -0.03413    0.01271   -0.01684
 24 Cu   -0.08985   -0.01294    0.01126
 25 Cu    0.01956   -0.03805   -0.02937
 26 Cu    0.01339   -0.00878   -0.01557
 27 Cu   -0.03031    0.04307    0.00345
 28 Cu    0.02729   -0.00023    0.06902
 29 Cu   -0.04880   -0.00232   -0.00847
 30 Cu   -0.00443    0.00173    0.00214
 31 Cu   -0.18885    0.14085    0.13015
 32 Cu   -0.06073   -0.05885    0.05974
 33 Cu    0.00199    0.08202   -0.12513
 34 Cu   -0.01046   -0.02228    0.00660
 35 Cu   -0.05320    0.26273   -0.16932
 36 N    -0.00696    0.00359   -0.00008
 37 O     0.00304    0.16043    0.05599
 38 C    -0.01134    0.08002    0.03867
 39 N     0.01398   -0.02345    0.00851

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      2.820434    3.166312   17.943849    ( 0.0000,  0.0000,  0.0000)
  37 O      2.441164    2.415228   20.196555    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623284    2.788685   19.090519    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119496    0.628976   17.438274    ( 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  -4.51   +inf  -146.081089    3      1      
iter:   2  06:27:07  -5.44  -3.61  -146.079948    2      1      
iter:   3  06:28:43  -5.94  -3.88  -146.079581    2      1      
iter:   4  06:30:20  -5.31  -4.00  -146.079582    3      1      
iter:   5  06:31:57  -5.66  -4.20  -146.079573    2      1      
iter:   6  06:33:35  -6.23  -4.22  -146.079491    2      1      
iter:   7  06:35:12  -6.21  -4.57  -146.079469    2      1      
iter:   8  06:36:49  -6.64  -4.76  -146.079439    2      1      
iter:   9  06:38:26  -7.38  -4.84  -146.079436    2      1      
iter:  10  06:40:03  -6.51  -4.84  -146.079481    2      1      
iter:  11  06:41:38  -6.96  -5.03  -146.079486    2      1      
iter:  12  06:43:14  -7.85  -5.04  -146.079478    2      1      

Converged after 12 iterations.

Dipole moment: (-0.425228, -5.005075, -0.574512) |e|*Ang

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

Kinetic:       -458.029041
Potential:     +336.788099
External:        +0.000000
XC:             -31.468122
Entropy (-ST):   -0.368458
Local:           +6.813815
--------------------------
Free energy:   -146.263707
Extrapolated:  -146.079478

Fermi level: -5.25967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82408    0.22144
  0   207     -5.70652    0.21970
  0   208     -5.58134    0.21366
  0   209     -5.40564    0.18033

  1   206     -5.58259    0.42752
  1   207     -5.32899    0.29630
  1   208     -5.21963    0.17832
  1   209     -5.06064    0.05343



Forces in eV/Ang:
  0 Cu    0.01332    0.00824    0.07964
  1 Cu   -0.01000   -0.03839   -0.16636
  2 Cu   -0.00091    0.00647    0.01055
  3 Cu    0.01899    0.01404   -0.02072
  4 Cu   -0.06348    0.08611   -0.01200
  5 Cu    0.05083   -0.05936   -0.11426
  6 Cu    0.00670   -0.00133    0.00368
  7 Cu   -0.02328   -0.00258    0.01706
  8 Cu    0.05884   -0.09067    0.00388
  9 Cu   -0.12871    0.09212   -0.07921
 10 Cu   -0.00026    0.00239   -0.00817
 11 Cu    0.01358   -0.02018    0.00063
 12 Cu    0.07851   -0.00402    0.02289
 13 Cu   -0.00134    0.11510    0.02507
 14 Cu   -0.00645    0.00322    0.01163
 15 Cu    0.01633    0.02261   -0.00699
 16 Cu    0.03909    0.05362    0.04407
 17 Cu    0.03852   -0.01801    0.05732
 18 Cu   -0.00455    0.00565   -0.01474
 19 Cu    0.00899    0.00124   -0.00587
 20 Cu    0.00791    0.01611    0.05441
 21 Cu    0.09867    0.06292   -0.09459
 22 Cu    0.00778   -0.01457    0.00661
 23 Cu   -0.03309    0.01143   -0.01358
 24 Cu   -0.08974   -0.01297    0.01121
 25 Cu    0.01973   -0.03799   -0.02920
 26 Cu    0.01346   -0.00874   -0.01555
 27 Cu   -0.02920    0.04295    0.00670
 28 Cu    0.02738   -0.00011    0.06902
 29 Cu   -0.04871   -0.00236   -0.00855
 30 Cu   -0.00473    0.00185    0.00223
 31 Cu   -0.18982    0.14253    0.13124
 32 Cu   -0.06078   -0.05881    0.05980
 33 Cu    0.00197    0.08218   -0.12506
 34 Cu   -0.00996   -0.02219    0.00646
 35 Cu   -0.05268    0.25618   -0.16373
 36 N     0.01264    0.05509   -0.15487
 37 O    -0.01248    0.14331    0.10598
 38 C    -0.02608    0.04602    0.13786
 39 N    -0.02773    0.01050   -0.00494

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      2.820230    3.166526   17.942844    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440797    2.414743   20.197439    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623266    2.788315   19.091224    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118523    0.630008   17.438088    ( 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  06:48:39  -4.65   +inf  -146.080104    3      1      
iter:   2  06:50:16  -5.58  -3.65  -146.079854    2      1      
iter:   3  06:51:54  -6.07  -3.96  -146.079911    2      1      
iter:   4  06:53:32  -5.37  -4.15  -146.079642    3      1      
iter:   5  06:55:09  -5.82  -4.38  -146.079652    2      1      
iter:   6  06:56:44  -6.62  -4.39  -146.079611    2      1      
iter:   7  06:58:18  -6.66  -4.63  -146.079588    2      1      
iter:   8  06:59:55  -6.47  -4.65  -146.079586    2      1      
iter:   9  07:01:32  -6.84  -4.87  -146.079594    2      1      
iter:  10  07:03:10  -7.14  -4.89  -146.079598    2      1      
iter:  11  07:04:47  -7.26  -5.06  -146.079608    2      1      
iter:  12  07:06:22  -7.54  -5.08  -146.079603    2      1      

Converged after 12 iterations.

Dipole moment: (-0.429732, -4.996506, -0.571771) |e|*Ang

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

Kinetic:       -458.020532
Potential:     +336.770747
External:        +0.000000
XC:             -31.445208
Entropy (-ST):   -0.368504
Local:           +6.799642
--------------------------
Free energy:   -146.263855
Extrapolated:  -146.079603

Fermi level: -5.25636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82062    0.22144
  0   207     -5.70329    0.21971
  0   208     -5.57810    0.21366
  0   209     -5.40208    0.18024

  1   206     -5.57915    0.42750
  1   207     -5.32562    0.29624
  1   208     -5.21651    0.17852
  1   209     -5.05737    0.05345



Forces in eV/Ang:
  0 Cu    0.01340    0.00823    0.08023
  1 Cu   -0.00984   -0.03855   -0.16565
  2 Cu   -0.00154    0.00691    0.01008
  3 Cu    0.01781    0.00742   -0.02772
  4 Cu   -0.06349    0.08611   -0.01097
  5 Cu    0.05054   -0.05912   -0.11346
  6 Cu    0.00644   -0.00110    0.00422
  7 Cu   -0.02524   -0.00194    0.01141
  8 Cu    0.05890   -0.09059    0.00486
  9 Cu   -0.12860    0.09196   -0.07852
 10 Cu    0.00060    0.00195   -0.00710
 11 Cu    0.01271   -0.01860   -0.00137
 12 Cu    0.07854   -0.00407    0.02377
 13 Cu   -0.00123    0.11495    0.02590
 14 Cu   -0.00573    0.00277    0.01155
 15 Cu    0.00545    0.02728   -0.00217
 16 Cu    0.03914    0.05351    0.04469
 17 Cu    0.03882   -0.01801    0.05781
 18 Cu   -0.00505    0.00622   -0.01551
 19 Cu    0.01305    0.00641   -0.01050
 20 Cu    0.00779    0.01622    0.05536
 21 Cu    0.09841    0.06313   -0.09366
 22 Cu    0.00747   -0.01448    0.00724
 23 Cu   -0.03391    0.01280   -0.01825
 24 Cu   -0.08985   -0.01297    0.01225
 25 Cu    0.01948   -0.03801   -0.02886
 26 Cu    0.01356   -0.00884   -0.01624
 27 Cu   -0.03072    0.04327    0.00186
 28 Cu    0.02738   -0.00022    0.06996
 29 Cu   -0.04875   -0.00228   -0.00748
 30 Cu   -0.00409    0.00172    0.00182
 31 Cu   -0.18953    0.14050    0.13026
 32 Cu   -0.06071   -0.05878    0.06058
 33 Cu    0.00208    0.08195   -0.12446
 34 Cu   -0.01057   -0.02200    0.00614
 35 Cu   -0.05263    0.26145   -0.16822
 36 N    -0.00539    0.00945   -0.02262
 37 O    -0.00289    0.15499    0.07229
 38 C    -0.00853    0.08059    0.03861
 39 N     0.00467   -0.01698    0.00242

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      2.820246    3.166582   17.942803    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440634    2.414701   20.197523    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623100    2.788273   19.091306    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118492    0.630046   17.438071    ( 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  07:10:20  -5.88   +inf  -146.079587    2      1      
iter:   2  07:11:57  -6.89  -4.11  -146.079612    2      1      
iter:   3  07:13:35  -7.22  -4.41  -146.079632    2      1      
iter:   4  07:15:10  -6.78  -4.51  -146.079598    2      1      
iter:   5  07:16:46  -7.53  -4.90  -146.079602    2      1      

Converged after 5 iterations.

Dipole moment: (-0.430143, -4.996436, -0.571507) |e|*Ang

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

Kinetic:       -458.345670
Potential:     +337.056200
External:        +0.000000
XC:             -31.409621
Entropy (-ST):   -0.368510
Local:           +6.803744
--------------------------
Free energy:   -146.263857
Extrapolated:  -146.079602

Fermi level: -5.25672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82100    0.22144
  0   207     -5.70362    0.21970
  0   208     -5.57840    0.21366
  0   209     -5.40239    0.18023

  1   206     -5.57954    0.42750
  1   207     -5.32595    0.29621
  1   208     -5.21688    0.17853
  1   209     -5.05778    0.05347



Forces in eV/Ang:
  0 Cu    0.01329    0.00820    0.07844
  1 Cu   -0.00990   -0.03855   -0.16671
  2 Cu   -0.00133    0.00695    0.01118
  3 Cu    0.01366    0.00857   -0.02392
  4 Cu   -0.06348    0.08603   -0.01304
  5 Cu    0.05067   -0.05920   -0.11460
  6 Cu    0.00643   -0.00103    0.00520
  7 Cu   -0.02501   -0.00166    0.01845
  8 Cu    0.05884   -0.09057    0.00289
  9 Cu   -0.12861    0.09209   -0.07958
 10 Cu    0.00048    0.00171   -0.00697
 11 Cu    0.01377   -0.02120    0.00246
 12 Cu    0.07859   -0.00410    0.02176
 13 Cu   -0.00125    0.11496    0.02479
 14 Cu   -0.00547    0.00318    0.01264
 15 Cu    0.00997    0.02506   -0.00097
 16 Cu    0.03912    0.05362    0.04293
 17 Cu    0.03872   -0.01794    0.05706
 18 Cu   -0.00462    0.00623   -0.01384
 19 Cu    0.00986    0.00922   -0.00928
 20 Cu    0.00791    0.01622    0.05336
 21 Cu    0.09851    0.06306   -0.09486
 22 Cu    0.00767   -0.01451    0.00833
 23 Cu   -0.03378    0.01254   -0.01184
 24 Cu   -0.08979   -0.01300    0.01019
 25 Cu    0.01956   -0.03802   -0.02983
 26 Cu    0.01311   -0.00871   -0.01460
 27 Cu   -0.03060    0.04310    0.00835
 28 Cu    0.02737   -0.00020    0.06803
 29 Cu   -0.04878   -0.00231   -0.00869
 30 Cu   -0.00445    0.00154    0.00354
 31 Cu   -0.18747    0.14121    0.13178
 32 Cu   -0.06077   -0.05876    0.05878
 33 Cu    0.00201    0.08201   -0.12539
 34 Cu   -0.01066   -0.02243    0.00723
 35 Cu   -0.05353    0.26225   -0.16669
 36 N    -0.01185    0.00809   -0.01908
 37 O    -0.00898    0.15439    0.07070
 38 C    -0.01521    0.08238    0.02911
 39 N     0.00124   -0.01439    0.00543

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      2.820502    3.167627   17.942274    ( 0.0000,  0.0000,  0.0000)
  37 O      2.437690    2.414164   20.198773    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620114    2.787500   19.092657    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117504    0.631030   17.438132    ( 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  07:25:14  -4.06   +inf  -146.081068    3      1      
iter:   2  07:26:50  -4.95  -3.43  -146.079906    2      1      
iter:   3  07:28:26  -5.45  -3.74  -146.079831    2      1      
iter:   4  07:30:03  -5.08  -3.90  -146.079233    3      1      
iter:   5  07:31:40  -5.45  -4.12  -146.079209    2      1      
iter:   6  07:33:17  -6.04  -4.12  -146.079193    2      1      
iter:   7  07:34:54  -5.87  -4.42  -146.079180    2      1      
iter:   8  07:36:31  -6.22  -4.53  -146.079236    2      1      
iter:   9  07:38:08  -6.74  -4.70  -146.079240    2      1      
iter:  10  07:39:45  -6.26  -4.67  -146.079150    2      1      
iter:  11  07:41:22  -6.57  -4.80  -146.079153    2      1      
iter:  12  07:42:59  -7.05  -4.82  -146.079162    2      1      
iter:  13  07:44:36  -7.86  -5.09  -146.079157    2      1      

Converged after 13 iterations.

Dipole moment: (-0.435114, -4.988655, -0.567257) |e|*Ang

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

Kinetic:       -458.383672
Potential:     +337.058845
External:        +0.000000
XC:             -31.372221
Entropy (-ST):   -0.368635
Local:           +6.802208
--------------------------
Free energy:   -146.263475
Extrapolated:  -146.079157

Fermi level: -5.25215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81577    0.22143
  0   207     -5.69905    0.21970
  0   208     -5.57398    0.21367
  0   209     -5.39719    0.18001

  1   206     -5.57470    0.42746
  1   207     -5.32134    0.29617
  1   208     -5.21251    0.17874
  1   209     -5.05324    0.05349



Forces in eV/Ang:
  0 Cu    0.01340    0.00826    0.07844
  1 Cu   -0.00994   -0.03847   -0.16684
  2 Cu   -0.00181    0.00746    0.01039
  3 Cu    0.01401    0.00420   -0.02998
  4 Cu   -0.06337    0.08597   -0.01272
  5 Cu    0.05054   -0.05913   -0.11456
  6 Cu    0.00635   -0.00120    0.00518
  7 Cu   -0.02600   -0.00139    0.01276
  8 Cu    0.05886   -0.09044    0.00314
  9 Cu   -0.12853    0.09187   -0.07966
 10 Cu    0.00067    0.00141   -0.00649
 11 Cu    0.01337   -0.01916    0.00006
 12 Cu    0.07855   -0.00403    0.02197
 13 Cu   -0.00109    0.11498    0.02475
 14 Cu   -0.00518    0.00343    0.01216
 15 Cu   -0.00173    0.03100    0.00430
 16 Cu    0.03915    0.05348    0.04297
 17 Cu    0.03893   -0.01788    0.05678
 18 Cu   -0.00476    0.00643   -0.01486
 19 Cu    0.01558    0.01340   -0.01155
 20 Cu    0.00785    0.01625    0.05368
 21 Cu    0.09852    0.06316   -0.09467
 22 Cu    0.00781   -0.01467    0.00800
 23 Cu   -0.03390    0.01289   -0.01690
 24 Cu   -0.08986   -0.01298    0.01058
 25 Cu    0.01944   -0.03808   -0.03018
 26 Cu    0.01346   -0.00864   -0.01581
 27 Cu   -0.03143    0.04343    0.00323
 28 Cu    0.02725   -0.00034    0.06832
 29 Cu   -0.04886   -0.00228   -0.00851
 30 Cu   -0.00422    0.00145    0.00287
 31 Cu   -0.19052    0.13947    0.13590
 32 Cu   -0.06076   -0.05876    0.05903
 33 Cu    0.00188    0.08181   -0.12553
 34 Cu   -0.01103   -0.02246    0.00653
 35 Cu   -0.05553    0.26699   -0.17133
 36 N    -0.05463   -0.09513    0.20045
 37 O     0.01030    0.15223    0.06143
 38 C     0.05386    0.15105   -0.17457
 39 N     0.04075   -0.04332    0.01065

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      2.820256    3.166691   17.942840    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440309    2.414681   20.197611    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622732    2.788202   19.091442    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118414    0.630113   17.438118    ( 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  07:50:07  -4.16   +inf  -146.082223    3      1      
iter:   2  07:51:45  -5.07  -3.51  -146.080357    2      1      
iter:   3  07:53:23  -5.58  -3.82  -146.079827    2      1      
iter:   4  07:55:00  -5.16  -4.02  -146.079669    3      1      
iter:   5  07:56:37  -5.49  -4.18  -146.079617    2      1      
iter:   6  07:58:14  -6.35  -4.20  -146.079606    2      1      
iter:   7  07:59:51  -6.32  -4.47  -146.079640    2      1      
iter:   8  08:01:29  -6.13  -4.55  -146.079630    2      1      
iter:   9  08:03:05  -6.80  -4.73  -146.079621    2      1      
iter:  10  08:04:42  -7.03  -4.73  -146.079602    2      1      
iter:  11  08:06:16  -6.78  -4.87  -146.079584    2      1      
iter:  12  08:07:51  -7.42  -4.93  -146.079581    2      1      

Converged after 12 iterations.

Dipole moment: (-0.430526, -4.995880, -0.570828) |e|*Ang

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

Kinetic:       -458.253831
Potential:     +336.963684
External:        +0.000000
XC:             -31.417482
Entropy (-ST):   -0.368554
Local:           +6.812325
--------------------------
Free energy:   -146.263858
Extrapolated:  -146.079581

Fermi level: -5.25655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82073    0.22144
  0   207     -5.70346    0.21970
  0   208     -5.57836    0.21367
  0   209     -5.40222    0.18023

  1   206     -5.57937    0.42750
  1   207     -5.32569    0.29613
  1   208     -5.21673    0.17856
  1   209     -5.05763    0.05349



Forces in eV/Ang:
  0 Cu    0.01329    0.00822    0.07659
  1 Cu   -0.00988   -0.03848   -0.16824
  2 Cu   -0.00106    0.00708    0.01094
  3 Cu    0.01432    0.00897   -0.02267
  4 Cu   -0.06343    0.08594   -0.01489
  5 Cu    0.05070   -0.05921   -0.11608
  6 Cu    0.00646   -0.00102    0.00483
  7 Cu   -0.02494   -0.00148    0.01924
  8 Cu    0.05876   -0.09054    0.00108
  9 Cu   -0.12858    0.09209   -0.08095
 10 Cu    0.00058    0.00174   -0.00711
 11 Cu    0.01357   -0.02121    0.00250
 12 Cu    0.07859   -0.00402    0.02001
 13 Cu   -0.00122    0.11508    0.02331
 14 Cu   -0.00555    0.00323    0.01289
 15 Cu    0.00925    0.02520   -0.00076
 16 Cu    0.03916    0.05362    0.04123
 17 Cu    0.03874   -0.01798    0.05558
 18 Cu   -0.00456    0.00591   -0.01381
 19 Cu    0.00992    0.00847   -0.00824
 20 Cu    0.00801    0.01622    0.05160
 21 Cu    0.09855    0.06304   -0.09635
 22 Cu    0.00744   -0.01440    0.00798
 23 Cu   -0.03422    0.01284   -0.01144
 24 Cu   -0.08977   -0.01301    0.00837
 25 Cu    0.01953   -0.03797   -0.03118
 26 Cu    0.01294   -0.00862   -0.01467
 27 Cu   -0.03118    0.04315    0.00872
 28 Cu    0.02727   -0.00022    0.06629
 29 Cu   -0.04878   -0.00236   -0.01019
 30 Cu   -0.00455    0.00140    0.00374
 31 Cu   -0.18812    0.14193    0.13065
 32 Cu   -0.06081   -0.05879    0.05706
 33 Cu    0.00196    0.08199   -0.12693
 34 Cu   -0.01057   -0.02250    0.00712
 35 Cu   -0.05306    0.26124   -0.16642
 36 N    -0.01297    0.00132   -0.00204
 37 O    -0.00421    0.15475    0.07031
 38 C    -0.01011    0.08878    0.01201
 39 N     0.00336   -0.01485    0.00707

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      2.820269    3.166739   17.942833    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440459    2.414693   20.197569    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622765    2.788242   19.091362    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118387    0.630112   17.438161    ( 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  08:11:49  -5.53   +inf  -146.080090    3      1      
iter:   2  08:13:26  -6.81  -4.01  -146.079801    2      1      
iter:   3  08:15:04  -6.84  -4.16  -146.079678    2      1      
iter:   4  08:16:41  -6.21  -4.32  -146.079610    2      1      
iter:   5  08:18:17  -6.80  -4.84  -146.079594    2      1      
iter:   6  08:19:54  -7.09  -5.08  -146.079586    2      1      
iter:   7  08:21:30  -7.76  -5.39  -146.079589    2      1      

Converged after 7 iterations.

Dipole moment: (-0.430587, -4.995729, -0.571432) |e|*Ang

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

Kinetic:       -458.166284
Potential:     +336.891946
External:        +0.000000
XC:             -31.427167
Entropy (-ST):   -0.368536
Local:           +6.806184
--------------------------
Free energy:   -146.263857
Extrapolated:  -146.079589

Fermi level: -5.25661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82072    0.22144
  0   207     -5.70351    0.21970
  0   208     -5.57841    0.21367
  0   209     -5.40221    0.18021

  1   206     -5.57939    0.42750
  1   207     -5.32582    0.29619
  1   208     -5.21680    0.17856
  1   209     -5.05764    0.05347



Forces in eV/Ang:
  0 Cu    0.01336    0.00825    0.07824
  1 Cu   -0.00987   -0.03844   -0.16681
  2 Cu   -0.00149    0.00705    0.01060
  3 Cu    0.01613    0.00790   -0.02569
  4 Cu   -0.06346    0.08602   -0.01312
  5 Cu    0.05066   -0.05920   -0.11462
  6 Cu    0.00652   -0.00120    0.00477
  7 Cu   -0.02517   -0.00175    0.01488
  8 Cu    0.05881   -0.09057    0.00274
  9 Cu   -0.12860    0.09199   -0.07969
 10 Cu    0.00048    0.00186   -0.00672
 11 Cu    0.01311   -0.01959    0.00082
 12 Cu    0.07855   -0.00399    0.02169
 13 Cu   -0.00120    0.11508    0.02472
 14 Cu   -0.00571    0.00316    0.01239
 15 Cu    0.00667    0.02719   -0.00039
 16 Cu    0.03916    0.05354    0.04280
 17 Cu    0.03879   -0.01798    0.05681
 18 Cu   -0.00481    0.00605   -0.01457
 19 Cu    0.01229    0.00752   -0.00931
 20 Cu    0.00792    0.01620    0.05327
 21 Cu    0.09855    0.06306   -0.09479
 22 Cu    0.00764   -0.01458    0.00776
 23 Cu   -0.03365    0.01254   -0.01516
 24 Cu   -0.08982   -0.01298    0.01011
 25 Cu    0.01948   -0.03800   -0.02995
 26 Cu    0.01350   -0.00875   -0.01562
 27 Cu   -0.03092    0.04325    0.00516
 28 Cu    0.02731   -0.00023    0.06796
 29 Cu   -0.04882   -0.00235   -0.00868
 30 Cu   -0.00434    0.00159    0.00265
 31 Cu   -0.18944    0.14074    0.13229
 32 Cu   -0.06076   -0.05880    0.05867
 33 Cu    0.00196    0.08193   -0.12557
 34 Cu   -0.01061   -0.02217    0.00668
 35 Cu   -0.05319    0.26187   -0.16765
 36 N    -0.01219   -0.00234   -0.00165
 37 O     0.00140    0.15441    0.07112
 38 C    -0.00170    0.08810    0.01602
 39 N     0.00675   -0.01725    0.00541

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      2.820210    3.166688   17.942822    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440650    2.414689   20.197511    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622903    2.788277   19.091333    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118436    0.630078   17.438166    ( 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  08:25:27  -6.05   +inf  -146.079649    2      1      
iter:   2  08:27:05  -7.23  -4.57  -146.079652    2      1      
iter:   3  08:28:43  -7.55  -4.73  -146.079642    2      1      

Converged after 3 iterations.

Dipole moment: (-0.430117, -4.996091, -0.571608) |e|*Ang

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

Kinetic:       -458.190399
Potential:     +336.913764
External:        +0.000000
XC:             -31.426330
Entropy (-ST):   -0.368454
Local:           +6.807551
--------------------------
Free energy:   -146.263869
Extrapolated:  -146.079642

Fermi level: -5.25577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81995    0.22144
  0   207     -5.70251    0.21970
  0   208     -5.57732    0.21365
  0   209     -5.40149    0.18025

  1   206     -5.57848    0.42749
  1   207     -5.32507    0.29628
  1   208     -5.21584    0.17844
  1   209     -5.05681    0.05347



Forces in eV/Ang:
  0 Cu    0.01336    0.00823    0.08268
  1 Cu   -0.01009   -0.03886   -0.16515
  2 Cu   -0.00080    0.00566    0.00892
  3 Cu    0.01902    0.00988   -0.02590
  4 Cu   -0.06342    0.08631   -0.00877
  5 Cu    0.05037   -0.05926   -0.11309
  6 Cu    0.00632   -0.00078    0.00235
  7 Cu   -0.02360   -0.00308    0.01253
  8 Cu    0.05917   -0.09063    0.00707
  9 Cu   -0.12884    0.09206   -0.07780
 10 Cu    0.00002    0.00254   -0.00891
 11 Cu    0.01420   -0.01751   -0.00233
 12 Cu    0.07849   -0.00438    0.02602
 13 Cu   -0.00143    0.11465    0.02635
 14 Cu   -0.00657    0.00156    0.00947
 15 Cu    0.00436    0.02616   -0.00256
 16 Cu    0.03893    0.05354    0.04684
 17 Cu    0.03859   -0.01808    0.05824
 18 Cu   -0.00508    0.00635   -0.01743
 19 Cu    0.01094    0.00613   -0.01040
 20 Cu    0.00744    0.01616    0.05747
 21 Cu    0.09832    0.06322   -0.09358
 22 Cu    0.00695   -0.01417    0.00509
 23 Cu   -0.03507    0.01359   -0.01756
 24 Cu   -0.08976   -0.01297    0.01444
 25 Cu    0.01992   -0.03804   -0.02777
 26 Cu    0.01338   -0.00895   -0.01696
 27 Cu   -0.02983    0.04329    0.00271
 28 Cu    0.02749   -0.00007    0.07202
 29 Cu   -0.04834   -0.00200   -0.00744
 30 Cu   -0.00382    0.00256   -0.00039
 31 Cu   -0.18908    0.13995    0.12951
 32 Cu   -0.06061   -0.05875    0.06258
 33 Cu    0.00244    0.08245   -0.12390
 34 Cu   -0.00938   -0.02184    0.00514
 35 Cu   -0.05367    0.26292   -0.16930
 36 N    -0.01160   -0.00232    0.00057
 37 O     0.00250    0.15307    0.07262
 38 C    -0.00017    0.08463    0.02309
 39 N     0.00637   -0.02291    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      2.819991    3.166470   17.942787    ( 0.0000,  0.0000,  0.0000)
  37 O      2.441247    2.414648   20.197319    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623419    2.788324   19.091342    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118639    0.629905   17.438145    ( 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  -4.60   +inf  -146.081005    3      1      
iter:   2  08:38:57  -5.84  -3.73  -146.080280    2      1      
iter:   3  08:40:34  -5.95  -3.87  -146.079772    2      1      
iter:   4  08:42:12  -5.28  -4.04  -146.079556    3      1      
iter:   5  08:43:49  -5.89  -4.63  -146.079568    2      1      
iter:   6  08:45:23  -6.41  -4.80  -146.079577    2      1      
iter:   7  08:46:56  -6.96  -5.07  -146.079581    2      1      
iter:   8  08:48:29  -7.39  -5.13  -146.079575    2      1      
iter:   9  08:50:02  -8.02  -5.43  -146.079577    2      1      

Converged after 9 iterations.

Dipole moment: (-0.429382, -4.997585, -0.571230) |e|*Ang

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

Kinetic:       -458.150609
Potential:     +336.880515
External:        +0.000000
XC:             -31.434211
Entropy (-ST):   -0.368515
Local:           +6.808986
--------------------------
Free energy:   -146.263834
Extrapolated:  -146.079577

Fermi level: -5.25633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82049    0.22144
  0   207     -5.70323    0.21970
  0   208     -5.57806    0.21366
  0   209     -5.40199    0.18022

  1   206     -5.57913    0.42750
  1   207     -5.32558    0.29623
  1   208     -5.21645    0.17849
  1   209     -5.05736    0.05346



Forces in eV/Ang:
  0 Cu    0.01333    0.00822    0.07886
  1 Cu   -0.00992   -0.03858   -0.16657
  2 Cu   -0.00142    0.00691    0.01072
  3 Cu    0.01685    0.00912   -0.02490
  4 Cu   -0.06345    0.08610   -0.01251
  5 Cu    0.05052   -0.05912   -0.11441
  6 Cu    0.00656   -0.00109    0.00448
  7 Cu   -0.02479   -0.00195    0.01443
  8 Cu    0.05893   -0.09057    0.00343
  9 Cu   -0.12858    0.09196   -0.07934
 10 Cu    0.00046    0.00179   -0.00720
 11 Cu    0.01351   -0.01946   -0.00008
 12 Cu    0.07857   -0.00414    0.02232
 13 Cu   -0.00123    0.11491    0.02495
 14 Cu   -0.00579    0.00276    0.01170
 15 Cu    0.00829    0.02526   -0.00283
 16 Cu    0.03909    0.05357    0.04333
 17 Cu    0.03873   -0.01796    0.05703
 18 Cu   -0.00512    0.00627   -0.01483
 19 Cu    0.01114    0.00689   -0.00898
 20 Cu    0.00777    0.01620    0.05392
 21 Cu    0.09839    0.06308   -0.09464
 22 Cu    0.00761   -0.01465    0.00737
 23 Cu   -0.03427    0.01284   -0.01572
 24 Cu   -0.08981   -0.01297    0.01076
 25 Cu    0.01956   -0.03796   -0.02951
 26 Cu    0.01349   -0.00877   -0.01531
 27 Cu   -0.03026    0.04308    0.00452
 28 Cu    0.02736   -0.00020    0.06853
 29 Cu   -0.04862   -0.00223   -0.00857
 30 Cu   -0.00413    0.00178    0.00247
 31 Cu   -0.18881    0.14107    0.13073
 32 Cu   -0.06072   -0.05877    0.05924
 33 Cu    0.00209    0.08203   -0.12530
 34 Cu   -0.01051   -0.02215    0.00682
 35 Cu   -0.05319    0.26177   -0.16748
 36 N    -0.00030    0.01084   -0.01964
 37 O    -0.00096    0.14980    0.08725
 38 C    -0.00286    0.08435    0.02093
 39 N     0.00045   -0.01655    0.00260

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      2.820092    3.166530   17.942723    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440948    2.414593   20.197433    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623301    2.788199   19.091462    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118611    0.629934   17.438090    ( 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  08:55:33  -6.11   +inf  -146.079561    2      1      
iter:   2  08:57:09  -7.03  -4.54  -146.079591    2      1      
iter:   3  08:58:46  -7.62  -4.79  -146.079600    2      1      

Converged after 3 iterations.

Dipole moment: (-0.429189, -4.996921, -0.569870) |e|*Ang

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

Kinetic:       -458.091083
Potential:     +336.830187
External:        +0.000000
XC:             -31.436663
Entropy (-ST):   -0.368468
Local:           +6.802193
--------------------------
Free energy:   -146.263835
Extrapolated:  -146.079600

Fermi level: -5.25431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81869    0.22144
  0   207     -5.70120    0.21970
  0   208     -5.57623    0.21368
  0   209     -5.40026    0.18032

  1   206     -5.57714    0.42750
  1   207     -5.32360    0.29626
  1   208     -5.21439    0.17845
  1   209     -5.05531    0.05345



Forces in eV/Ang:
  0 Cu    0.01335    0.00829    0.08044
  1 Cu   -0.00985   -0.03822   -0.16629
  2 Cu   -0.00034    0.00667    0.00980
  3 Cu    0.01922    0.01060   -0.02572
  4 Cu   -0.06342    0.08584   -0.01085
  5 Cu    0.05104   -0.05957   -0.11409
  6 Cu    0.00620   -0.00121    0.00327
  7 Cu   -0.02388   -0.00240    0.01298
  8 Cu    0.05859   -0.09056    0.00494
  9 Cu   -0.12880    0.09226   -0.07893
 10 Cu    0.00026    0.00260   -0.00784
 11 Cu    0.01309   -0.01915   -0.00204
 12 Cu    0.07843   -0.00379    0.02393
 13 Cu   -0.00137    0.11546    0.02543
 14 Cu   -0.00614    0.00320    0.01173
 15 Cu    0.00603    0.02714   -0.00389
 16 Cu    0.03928    0.05347    0.04503
 17 Cu    0.03880   -0.01816    0.05744
 18 Cu   -0.00402    0.00528   -0.01578
 19 Cu    0.01052    0.00279   -0.01123
 20 Cu    0.00807    0.01616    0.05548
 21 Cu    0.09900    0.06301   -0.09440
 22 Cu    0.00709   -0.01384    0.00629
 23 Cu   -0.03462    0.01283   -0.01790
 24 Cu   -0.08968   -0.01293    0.01235
 25 Cu    0.01965   -0.03813   -0.02921
 26 Cu    0.01275   -0.00851   -0.01659
 27 Cu   -0.03101    0.04345    0.00259
 28 Cu    0.02715   -0.00016    0.07021
 29 Cu   -0.04923   -0.00256   -0.00810
 30 Cu   -0.00481    0.00140    0.00157
 31 Cu   -0.18970    0.14130    0.12795
 32 Cu   -0.06069   -0.05888    0.06076
 33 Cu    0.00175    0.08199   -0.12503
 34 Cu   -0.00995   -0.02250    0.00562
 35 Cu   -0.05163    0.26091   -0.16956
 36 N    -0.00526    0.00403   -0.00558
 37 O    -0.02333    0.14782    0.09201
 38 C    -0.01580    0.08687    0.00057
 39 N    -0.00249   -0.00863   -0.00006

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      2.825513    3.169169   17.936658    ( 0.0000,  0.0000,  0.0000)
  37 O      2.427155    2.410054   20.203685    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620943    2.780161   19.098950    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118509    0.630779   17.433967    ( 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  -2.68   +inf  -146.121625    3      1      
iter:   2  09:09:06  -3.59  -2.78  -146.090536    3      1      
iter:   3  09:10:42  -4.13  -3.05  -146.082897    3      1      
iter:   4  09:12:19  -3.57  -3.17  -146.070394    3      1      
iter:   5  09:13:56  -4.06  -3.33  -146.069302    3      1      
iter:   6  09:15:33  -4.49  -3.34  -146.067373    3      1      
iter:   7  09:17:10  -4.45  -3.67  -146.066875    3      1      
iter:   8  09:18:47  -4.83  -3.71  -146.067103    3      1      
iter:   9  09:20:24  -5.35  -3.92  -146.067180    2      1      
iter:  10  09:22:00  -4.71  -3.92  -146.066547    3      1      
iter:  11  09:23:37  -5.21  -4.05  -146.066707    2      1      
iter:  12  09:25:14  -5.68  -4.09  -146.066481    2      1      
iter:  13  09:26:49  -6.61  -4.26  -146.066491    2      1      
iter:  14  09:28:23  -5.99  -4.30  -146.066498    2      1      
iter:  15  09:30:00  -6.05  -4.30  -146.066523    2      1      
iter:  16  09:31:37  -6.57  -4.33  -146.066491    2      1      
iter:  17  09:33:14  -6.96  -4.67  -146.066489    2      1      
iter:  18  09:34:50  -6.91  -4.69  -146.066491    2      1      
iter:  19  09:36:27  -7.50  -4.83  -146.066491    2      1      

Converged after 19 iterations.

Dipole moment: (-0.430903, -4.996919, -0.542017) |e|*Ang

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

Kinetic:       -459.887402
Potential:     +338.262550
External:        +0.000000
XC:             -31.059571
Entropy (-ST):   -0.368764
Local:           +6.802313
--------------------------
Free energy:   -146.250874
Extrapolated:  -146.066491

Fermi level: -5.22458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78591    0.22141
  0   207     -5.67138    0.21970
  0   208     -5.54721    0.21374
  0   209     -5.36671    0.17901

  1   206     -5.54689    0.42742
  1   207     -5.29415    0.29654
  1   208     -5.18436    0.17813
  1   209     -5.02618    0.05373



Forces in eV/Ang:
  0 Cu    0.01317    0.00822    0.07932
  1 Cu   -0.00994   -0.03871   -0.16623
  2 Cu   -0.00126    0.00733    0.01072
  3 Cu   -0.01049   -0.00538   -0.04694
  4 Cu   -0.06315    0.08604   -0.01192
  5 Cu    0.05039   -0.05938   -0.11416
  6 Cu    0.00617   -0.00127    0.00657
  7 Cu   -0.02482   -0.00211    0.00975
  8 Cu    0.05909   -0.09038    0.00396
  9 Cu   -0.12881    0.09201   -0.07942
 10 Cu    0.00031    0.00133   -0.00647
 11 Cu    0.01648   -0.01921   -0.00267
 12 Cu    0.07873   -0.00424    0.02270
 13 Cu   -0.00129    0.11477    0.02464
 14 Cu   -0.00520    0.00322    0.01086
 15 Cu    0.02589    0.01537   -0.01545
 16 Cu    0.03919    0.05378    0.04350
 17 Cu    0.03883   -0.01787    0.05713
 18 Cu   -0.00427    0.00624   -0.01457
 19 Cu    0.01603    0.03390   -0.01674
 20 Cu    0.00743    0.01599    0.05425
 21 Cu    0.09860    0.06328   -0.09436
 22 Cu    0.00760   -0.01399    0.00869
 23 Cu   -0.03553    0.01407   -0.01708
 24 Cu   -0.08978   -0.01279    0.01146
 25 Cu    0.01962   -0.03802   -0.02983
 26 Cu    0.01256   -0.00858   -0.01354
 27 Cu   -0.03000    0.04257    0.00113
 28 Cu    0.02703   -0.00028    0.06911
 29 Cu   -0.04861   -0.00218   -0.00890
 30 Cu   -0.00431    0.00178    0.00310
 31 Cu   -0.18095    0.13245    0.13635
 32 Cu   -0.06059   -0.05897    0.05984
 33 Cu    0.00204    0.08199   -0.12541
 34 Cu   -0.01047   -0.02267    0.00769
 35 Cu   -0.06563    0.29915   -0.19003
 36 N    -0.27822   -0.51930    1.21692
 37 O     0.04413    0.11599   -0.00494
 38 C     0.15577    0.52431   -1.13377
 39 N     0.02912   -0.03974    0.09916

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      2.820488    3.166284   17.943426    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438781    2.414866   20.197680    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622187    2.788115   19.090785    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118362    0.630627   17.437736    ( 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  -2.71   +inf  -146.146343    4      1      
iter:   2  09:48:10  -3.61  -2.75  -146.104820    3      1      
iter:   3  09:49:48  -4.15  -3.03  -146.094242    3      1      
iter:   4  09:51:25  -3.50  -3.14  -146.084223    3      1      
iter:   5  09:53:01  -4.06  -3.32  -146.082932    3      1      
iter:   6  09:54:38  -4.51  -3.36  -146.080245    3      1      
iter:   7  09:56:16  -4.47  -3.66  -146.080114    3      1      
iter:   8  09:57:50  -4.87  -3.80  -146.079932    3      1      
iter:   9  09:59:25  -5.58  -3.89  -146.079876    2      1      
iter:  10  10:01:02  -4.78  -3.88  -146.079785    2      1      
iter:  11  10:02:39  -4.99  -4.03  -146.080049    2      1      
iter:  12  10:04:16  -6.18  -4.09  -146.079858    2      1      
iter:  13  10:05:53  -5.28  -4.12  -146.079622    2      1      
iter:  14  10:07:31  -6.01  -4.37  -146.079618    2      1      
iter:  15  10:09:08  -6.81  -4.47  -146.079601    2      1      
iter:  16  10:10:43  -6.31  -4.57  -146.079556    2      1      
iter:  17  10:12:17  -6.23  -4.62  -146.079501    2      1      
iter:  18  10:13:53  -7.20  -4.70  -146.079504    2      1      
iter:  19  10:15:28  -6.77  -4.73  -146.079522    2      1      
iter:  20  10:17:02  -7.17  -4.80  -146.079522    2      1      
iter:  21  10:18:33  -7.86  -4.82  -146.079524    2      1      

Converged after 21 iterations.

Dipole moment: (-0.433553, -4.990707, -0.574355) |e|*Ang

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

Kinetic:       -458.179702
Potential:     +336.896427
External:        +0.000000
XC:             -31.431492
Entropy (-ST):   -0.368535
Local:           +6.819511
--------------------------
Free energy:   -146.263792
Extrapolated:  -146.079524

Fermi level: -5.25941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82398    0.22144
  0   207     -5.70634    0.21971
  0   208     -5.58096    0.21365
  0   209     -5.40520    0.18027

  1   206     -5.58218    0.42750
  1   207     -5.32860    0.29617
  1   208     -5.21967    0.17864
  1   209     -5.06050    0.05349



Forces in eV/Ang:
  0 Cu    0.01335    0.00817    0.07972
  1 Cu   -0.00993   -0.03849   -0.16608
  2 Cu   -0.00181    0.00708    0.00995
  3 Cu    0.01440    0.00649   -0.02735
  4 Cu   -0.06353    0.08606   -0.01166
  5 Cu    0.05068   -0.05914   -0.11365
  6 Cu    0.00626   -0.00105    0.00425
  7 Cu   -0.02521   -0.00134    0.01432
  8 Cu    0.05881   -0.09059    0.00432
  9 Cu   -0.12856    0.09201   -0.07871
 10 Cu    0.00042    0.00134   -0.00751
 11 Cu    0.01346   -0.01995   -0.00174
 12 Cu    0.07856   -0.00408    0.02312
 13 Cu   -0.00114    0.11501    0.02578
 14 Cu   -0.00540    0.00312    0.01197
 15 Cu    0.00737    0.02589   -0.00350
 16 Cu    0.03910    0.05358    0.04426
 17 Cu    0.03874   -0.01788    0.05789
 18 Cu   -0.00491    0.00663   -0.01468
 19 Cu    0.01002    0.01120   -0.01795
 20 Cu    0.00793    0.01626    0.05488
 21 Cu    0.09856    0.06302   -0.09394
 22 Cu    0.00795   -0.01485    0.00728
 23 Cu   -0.03405    0.01295   -0.01694
 24 Cu   -0.08979   -0.01302    0.01166
 25 Cu    0.01948   -0.03803   -0.02891
 26 Cu    0.01346   -0.00858   -0.01553
 27 Cu   -0.03087    0.04297    0.00412
 28 Cu    0.02742   -0.00021    0.06942
 29 Cu   -0.04883   -0.00236   -0.00772
 30 Cu   -0.00406    0.00160    0.00258
 31 Cu   -0.18920    0.14257    0.12782
 32 Cu   -0.06077   -0.05872    0.06009
 33 Cu    0.00192    0.08193   -0.12450
 34 Cu   -0.01086   -0.02220    0.00635
 35 Cu   -0.05166    0.25735   -0.16839
 36 N     0.00233    0.03473   -0.07762
 37 O     0.01781    0.17239    0.01238
 38 C    -0.03040    0.04465    0.14630
 39 N     0.01050   -0.02746    0.01017

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      2.820288    3.166197   17.943611    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438379    2.414741   20.197909    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621662    2.787827   19.091697    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118288    0.630404   17.437558    ( 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  10:22:28  -5.07   +inf  -146.079993    2      1      
iter:   2  10:24:05  -6.14  -3.93  -146.079877    2      1      
iter:   3  10:25:42  -5.82  -4.09  -146.079671    2      1      
iter:   4  10:27:18  -6.25  -4.47  -146.079586    2      1      
iter:   5  10:28:55  -6.53  -4.61  -146.079555    2      1      
iter:   6  10:30:33  -6.82  -4.82  -146.079562    2      1      
iter:   7  10:32:10  -6.82  -4.86  -146.079592    2      1      
iter:   8  10:33:46  -7.21  -4.90  -146.079607    2      1      
iter:   9  10:35:24  -7.33  -4.87  -146.079578    2      1      
iter:  10  10:36:58  -7.59  -5.13  -146.079570    2      1      

Converged after 10 iterations.

Dipole moment: (-0.432371, -4.993177, -0.572077) |e|*Ang

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

Kinetic:       -458.159220
Potential:     +336.887506
External:        +0.000000
XC:             -31.431504
Entropy (-ST):   -0.368540
Local:           +6.807919
--------------------------
Free energy:   -146.263840
Extrapolated:  -146.079570

Fermi level: -5.25717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82132    0.22144
  0   207     -5.70405    0.21970
  0   208     -5.57891    0.21366
  0   209     -5.40294    0.18026

  1   206     -5.57996    0.42750
  1   207     -5.32636    0.29618
  1   208     -5.21733    0.17853
  1   209     -5.05833    0.05352



Forces in eV/Ang:
  0 Cu    0.01332    0.00825    0.07848
  1 Cu   -0.00985   -0.03842   -0.16605
  2 Cu   -0.00162    0.00697    0.01054
  3 Cu    0.01203    0.00614   -0.02878
  4 Cu   -0.06349    0.08605   -0.01284
  5 Cu    0.05065   -0.05918   -0.11387
  6 Cu    0.00656   -0.00107    0.00483
  7 Cu   -0.02513   -0.00176    0.01454
  8 Cu    0.05884   -0.09063    0.00299
  9 Cu   -0.12858    0.09195   -0.07889
 10 Cu    0.00052    0.00175   -0.00709
 11 Cu    0.01331   -0.02031    0.00007
 12 Cu    0.07858   -0.00403    0.02191
 13 Cu   -0.00122    0.11509    0.02543
 14 Cu   -0.00566    0.00298    0.01207
 15 Cu    0.00849    0.02636   -0.00247
 16 Cu    0.03915    0.05359    0.04297
 17 Cu    0.03879   -0.01796    0.05745
 18 Cu   -0.00491    0.00624   -0.01458
 19 Cu    0.01234    0.01163   -0.01162
 20 Cu    0.00787    0.01618    0.05352
 21 Cu    0.09852    0.06300   -0.09408
 22 Cu    0.00757   -0.01461    0.00789
 23 Cu   -0.03384    0.01289   -0.01556
 24 Cu   -0.08982   -0.01294    0.01039
 25 Cu    0.01948   -0.03794   -0.02908
 26 Cu    0.01351   -0.00882   -0.01526
 27 Cu   -0.03074    0.04298    0.00482
 28 Cu    0.02734   -0.00019    0.06814
 29 Cu   -0.04881   -0.00234   -0.00796
 30 Cu   -0.00425    0.00175    0.00286
 31 Cu   -0.18978    0.14120    0.13375
 32 Cu   -0.06072   -0.05884    0.05881
 33 Cu    0.00199    0.08186   -0.12480
 34 Cu   -0.01058   -0.02214    0.00684
 35 Cu   -0.05273    0.25814   -0.16327
 36 N    -0.00441    0.01144   -0.01880
 37 O     0.00549    0.15057    0.07325
 38 C    -0.00449    0.08169    0.03353
 39 N     0.01364   -0.02270    0.01385

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      2.820275    3.166268   17.943642    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438619    2.414731   20.197835    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621637    2.787828   19.091722    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118335    0.630357   17.437697    ( 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  -5.92   +inf  -146.079469    2      1      
iter:   2  10:48:40  -6.95  -4.24  -146.079525    2      1      
iter:   3  10:50:17  -7.42  -4.59  -146.079550    2      1      

Converged after 3 iterations.

Dipole moment: (-0.432423, -4.993115, -0.573186) |e|*Ang

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

Kinetic:       -458.121392
Potential:     +336.853654
External:        +0.000000
XC:             -31.437043
Entropy (-ST):   -0.368609
Local:           +6.809536
--------------------------
Free energy:   -146.263854
Extrapolated:  -146.079550

Fermi level: -5.25867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82273    0.22144
  0   207     -5.70540    0.21970
  0   208     -5.58038    0.21366
  0   209     -5.40427    0.18020

  1   206     -5.58141    0.42749
  1   207     -5.32775    0.29606
  1   208     -5.21885    0.17855
  1   209     -5.05989    0.05355



Forces in eV/Ang:
  0 Cu    0.01351    0.00813    0.08023
  1 Cu   -0.01017   -0.03894   -0.16863
  2 Cu   -0.00113    0.00655    0.00735
  3 Cu    0.01302    0.00525   -0.02383
  4 Cu   -0.06329    0.08607   -0.01131
  5 Cu    0.05052   -0.05930   -0.11658
  6 Cu    0.00621   -0.00088    0.00216
  7 Cu   -0.02581   -0.00145    0.01861
  8 Cu    0.05895   -0.09028    0.00459
  9 Cu   -0.12879    0.09228   -0.08139
 10 Cu    0.00031    0.00178   -0.00989
 11 Cu    0.01233   -0.01983    0.00434
 12 Cu    0.07837   -0.00430    0.02361
 13 Cu   -0.00138    0.11456    0.02296
 14 Cu   -0.00562    0.00303    0.00986
 15 Cu    0.00839    0.02582    0.00239
 16 Cu    0.03894    0.05340    0.04458
 17 Cu    0.03861   -0.01804    0.05501
 18 Cu   -0.00433    0.00592   -0.01642
 19 Cu    0.01258    0.01239   -0.00755
 20 Cu    0.00777    0.01632    0.05508
 21 Cu    0.09843    0.06337   -0.09666
 22 Cu    0.00716   -0.01419    0.00504
 23 Cu   -0.03336    0.01260   -0.01101
 24 Cu   -0.08975   -0.01321    0.01204
 25 Cu    0.01993   -0.03828   -0.03164
 26 Cu    0.01319   -0.00880   -0.01776
 27 Cu   -0.03090    0.04319    0.00869
 28 Cu    0.02739   -0.00025    0.06964
 29 Cu   -0.04848   -0.00203   -0.01076
 30 Cu   -0.00452    0.00174    0.00119
 31 Cu   -0.18971    0.14178    0.13523
 32 Cu   -0.06077   -0.05849    0.06056
 33 Cu    0.00226    0.08255   -0.12731
 34 Cu   -0.00998   -0.02224    0.00430
 35 Cu   -0.05235    0.25788   -0.16104
 36 N    -0.01073    0.01355   -0.02348
 37 O     0.01126    0.15070    0.06963
 38 C    -0.00528    0.08361    0.03305
 39 N     0.01290   -0.02728    0.03894

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      2.819525    3.170363   17.945430    ( 0.0000,  0.0000,  0.0000)
  37 O      2.452491    2.414163   20.193596    ( 0.0000,  0.0000,  0.0000)
  38 C      2.620218    2.787886   19.093165    ( 0.0000,  0.0000,  0.0000)
  39 N      1.121032    0.627605   17.445706    ( 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  -3.01   +inf  -146.085795    3      1      
iter:   2  11:02:14  -3.97  -3.25  -146.083089    3      1      
iter:   3  11:03:52  -4.58  -3.34  -146.081229    3      1      
iter:   4  11:05:29  -3.98  -3.40  -146.076686    3      1      
iter:   5  11:07:06  -4.70  -3.64  -146.075975    3      1      
iter:   6  11:08:44  -4.88  -3.72  -146.075368    2      1      
iter:   7  11:10:22  -5.30  -3.90  -146.075345    3      1      
iter:   8  11:11:59  -5.25  -3.98  -146.075195    2      1      
iter:   9  11:13:36  -5.84  -4.08  -146.075178    2      1      
iter:  10  11:15:13  -5.50  -4.11  -146.075287    3      1      
iter:  11  11:16:51  -5.93  -4.22  -146.075338    2      1      
iter:  12  11:18:28  -6.38  -4.23  -146.075233    2      1      
iter:  13  11:20:05  -6.75  -4.33  -146.075189    2      1      
iter:  14  11:21:43  -6.60  -4.41  -146.075159    2      1      
iter:  15  11:23:20  -6.48  -4.59  -146.075125    2      1      
iter:  16  11:24:57  -6.70  -4.74  -146.075118    2      1      
iter:  17  11:26:35  -6.88  -4.83  -146.075119    2      1      
iter:  18  11:28:13  -7.65  -4.82  -146.075130    2      1      

Converged after 18 iterations.

Dipole moment: (-0.415786, -5.021862, -0.558799) |e|*Ang

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

Kinetic:       -457.718975
Potential:     +336.541683
External:        +0.000000
XC:             -31.523416
Entropy (-ST):   -0.368779
Local:           +6.809968
--------------------------
Free energy:   -146.259519
Extrapolated:  -146.075130

Fermi level: -5.24305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80531    0.22142
  0   207     -5.69029    0.21971
  0   208     -5.56422    0.21362
  0   209     -5.38729    0.17974

  1   206     -5.56512    0.42738
  1   207     -5.31303    0.29696
  1   208     -5.20287    0.17817
  1   209     -5.04332    0.05311



Forces in eV/Ang:
  0 Cu    0.01353    0.00850    0.07736
  1 Cu   -0.01005   -0.03824   -0.16650
  2 Cu   -0.00132    0.00705    0.01264
  3 Cu    0.07513    0.04282    0.01923
  4 Cu   -0.06330    0.08592   -0.01413
  5 Cu    0.05046   -0.05911   -0.11446
  6 Cu    0.00688   -0.00109    0.00485
  7 Cu   -0.02435   -0.00236    0.01561
  8 Cu    0.05871   -0.09050    0.00187
  9 Cu   -0.12849    0.09165   -0.07935
 10 Cu    0.00082    0.00176   -0.00566
 11 Cu    0.01290   -0.01760    0.00228
 12 Cu    0.07821   -0.00363    0.02077
 13 Cu   -0.00099    0.11508    0.02494
 14 Cu   -0.00560    0.00275    0.01320
 15 Cu   -0.00660    0.03215    0.00955
 16 Cu    0.03918    0.05324    0.04187
 17 Cu    0.03880   -0.01778    0.05680
 18 Cu   -0.00544    0.00666   -0.01454
 19 Cu    0.01422   -0.03339    0.02342
 20 Cu    0.00795    0.01603    0.05252
 21 Cu    0.09848    0.06299   -0.09488
 22 Cu    0.00814   -0.01526    0.00767
 23 Cu   -0.03466    0.01252   -0.01565
 24 Cu   -0.08971   -0.01284    0.00926
 25 Cu    0.01939   -0.03786   -0.02930
 26 Cu    0.01365   -0.00874   -0.01562
 27 Cu   -0.03081    0.04404    0.00496
 28 Cu    0.02714   -0.00027    0.06706
 29 Cu   -0.04880   -0.00226   -0.00839
 30 Cu   -0.00404    0.00170    0.00369
 31 Cu   -0.19670    0.14442    0.13925
 32 Cu   -0.06075   -0.05886    0.05775
 33 Cu    0.00175    0.08178   -0.12538
 34 Cu   -0.01108   -0.02232    0.00723
 35 Cu   -0.05525    0.25958   -0.16272
 36 N    -0.01731   -0.09166   -0.01966
 37 O    -0.18551   -0.07436    0.72361
 38 C     0.16766    0.30203   -0.62875
 39 N    -0.08552    0.02542   -0.11077

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      2.820145    3.166395   17.943498    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439628    2.414583   20.197782    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621947    2.787889   19.091659    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118549    0.630058   17.437935    ( 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  11:45:48  -3.03   +inf  -146.092858    3      1      
iter:   2  11:47:25  -3.99  -3.26  -146.090679    3      1      
iter:   3  11:49:02  -3.76  -3.31  -146.081120    3      1      
iter:   4  11:50:38  -4.99  -3.53  -146.080908    3      1      
iter:   5  11:52:15  -5.05  -3.68  -146.080479    2      1      
iter:   6  11:53:52  -4.94  -3.86  -146.080020    3      1      
iter:   7  11:55:28  -5.20  -3.96  -146.080171    2      1      
iter:   8  11:57:05  -5.18  -3.95  -146.079648    3      1      
iter:   9  11:58:42  -5.59  -4.04  -146.079644    2      1      
iter:  10  12:00:19  -5.95  -4.08  -146.079571    2      1      
iter:  11  12:01:56  -6.39  -4.30  -146.079560    2      1      
iter:  12  12:03:33  -6.17  -4.29  -146.079634    2      1      
iter:  13  12:05:10  -6.56  -4.33  -146.079654    2      1      
iter:  14  12:06:46  -6.38  -4.31  -146.079568    2      1      
iter:  15  12:08:23  -6.44  -4.49  -146.079534    2      1      
iter:  16  12:10:00  -6.83  -4.69  -146.079555    2      1      
iter:  17  12:11:37  -7.55  -4.82  -146.079557    2      1      

Converged after 17 iterations.

Dipole moment: (-0.430414, -4.996255, -0.571543) |e|*Ang

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

Kinetic:       -458.281978
Potential:     +337.010297
External:        +0.000000
XC:             -31.417761
Entropy (-ST):   -0.368543
Local:           +6.794157
--------------------------
Free energy:   -146.263829
Extrapolated:  -146.079557

Fermi level: -5.25720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82141    0.22144
  0   207     -5.70412    0.21971
  0   208     -5.57887    0.21366
  0   209     -5.40292    0.18025

  1   206     -5.58000    0.42750
  1   207     -5.32640    0.29618
  1   208     -5.21734    0.17852
  1   209     -5.05829    0.05349



Forces in eV/Ang:
  0 Cu    0.01327    0.00820    0.07803
  1 Cu   -0.00989   -0.03846   -0.16674
  2 Cu   -0.00138    0.00682    0.01300
  3 Cu    0.01115    0.00563   -0.02926
  4 Cu   -0.06342    0.08603   -0.01332
  5 Cu    0.05061   -0.05911   -0.11476
  6 Cu    0.00670   -0.00115    0.00679
  7 Cu   -0.02494   -0.00212    0.01228
  8 Cu    0.05886   -0.09056    0.00264
  9 Cu   -0.12853    0.09194   -0.07977
 10 Cu    0.00060    0.00222   -0.00529
 11 Cu    0.01408   -0.01989   -0.00053
 12 Cu    0.07864   -0.00407    0.02144
 13 Cu   -0.00112    0.11503    0.02455
 14 Cu   -0.00604    0.00246    0.01362
 15 Cu    0.01047    0.02402   -0.00357
 16 Cu    0.03919    0.05362    0.04251
 17 Cu    0.03885   -0.01784    0.05661
 18 Cu   -0.00522    0.00591   -0.01318
 19 Cu    0.01162    0.01271   -0.01385
 20 Cu    0.00779    0.01619    0.05310
 21 Cu    0.09857    0.06308   -0.09485
 22 Cu    0.00728   -0.01430    0.01002
 23 Cu   -0.03460    0.01271   -0.01667
 24 Cu   -0.08981   -0.01293    0.01002
 25 Cu    0.01943   -0.03804   -0.03014
 26 Cu    0.01379   -0.00913   -0.01338
 27 Cu   -0.03022    0.04368    0.00352
 28 Cu    0.02725   -0.00022    0.06786
 29 Cu   -0.04884   -0.00230   -0.00895
 30 Cu   -0.00416    0.00172    0.00352
 31 Cu   -0.18858    0.14146    0.13038
 32 Cu   -0.06067   -0.05884    0.05858
 33 Cu    0.00185    0.08184   -0.12562
 34 Cu   -0.01039   -0.02150    0.00851
 35 Cu   -0.05243    0.25824   -0.16362
 36 N    -0.00176    0.02129   -0.04336
 37 O    -0.00170    0.14996    0.08017
 38 C     0.00663    0.08850    0.02354
 39 N     0.00599   -0.02207    0.01321

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      2.820268    3.166499   17.943066    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439373    2.414552   20.197727    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622156    2.787908   19.091423    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118598    0.629975   17.437659    ( 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  -5.59   +inf  -146.079713    3      1      
iter:   2  12:26:34  -6.59  -4.33  -146.079694    2      1      
iter:   3  12:28:10  -6.88  -4.37  -146.079640    2      1      
iter:   4  12:29:45  -6.30  -4.52  -146.079540    2      1      
iter:   5  12:31:20  -7.14  -4.93  -146.079539    2      1      
iter:   6  12:32:56  -7.40  -4.95  -146.079558    2      1      
iter:   7  12:34:29  -7.50  -5.13  -146.079562    2      1      

Converged after 7 iterations.

Dipole moment: (-0.429742, -4.996896, -0.571320) |e|*Ang

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

Kinetic:       -458.232749
Potential:     +336.956370
External:        +0.000000
XC:             -31.420789
Entropy (-ST):   -0.368515
Local:           +6.801864
--------------------------
Free energy:   -146.263820
Extrapolated:  -146.079562

Fermi level: -5.25647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82065    0.22144
  0   207     -5.70333    0.21970
  0   208     -5.57820    0.21366
  0   209     -5.40220    0.18025

  1   206     -5.57929    0.42750
  1   207     -5.32568    0.29619
  1   208     -5.21658    0.17848
  1   209     -5.05756    0.05349



Forces in eV/Ang:
  0 Cu    0.01338    0.00821    0.07897
  1 Cu   -0.00996   -0.03849   -0.16646
  2 Cu   -0.00146    0.00682    0.00891
  3 Cu    0.01509    0.00800   -0.02540
  4 Cu   -0.06348    0.08605   -0.01246
  5 Cu    0.05066   -0.05932   -0.11416
  6 Cu    0.00651   -0.00115    0.00306
  7 Cu   -0.02477   -0.00181    0.01683
  8 Cu    0.05880   -0.09060    0.00335
  9 Cu   -0.12869    0.09209   -0.07919
 10 Cu    0.00031    0.00180   -0.00845
 11 Cu    0.01304   -0.01963    0.00171
 12 Cu    0.07850   -0.00406    0.02236
 13 Cu   -0.00131    0.11501    0.02522
 14 Cu   -0.00574    0.00299    0.01064
 15 Cu    0.00914    0.02583   -0.00177
 16 Cu    0.03909    0.05355    0.04342
 17 Cu    0.03867   -0.01809    0.05734
 18 Cu   -0.00482    0.00636   -0.01606
 19 Cu    0.01137    0.00756   -0.00922
 20 Cu    0.00793    0.01620    0.05390
 21 Cu    0.09849    0.06308   -0.09434
 22 Cu    0.00769   -0.01459    0.00602
 23 Cu   -0.03356    0.01273   -0.01355
 24 Cu   -0.08979   -0.01302    0.01074
 25 Cu    0.01967   -0.03796   -0.02934
 26 Cu    0.01351   -0.00879   -0.01709
 27 Cu   -0.03070    0.04281    0.00666
 28 Cu    0.02741   -0.00017    0.06847
 29 Cu   -0.04870   -0.00232   -0.00821
 30 Cu   -0.00428    0.00177    0.00139
 31 Cu   -0.18889    0.14097    0.13197
 32 Cu   -0.06076   -0.05874    0.05924
 33 Cu    0.00211    0.08213   -0.12505
 34 Cu   -0.01056   -0.02226    0.00524
 35 Cu   -0.05321    0.26064   -0.16684
 36 N    -0.00656   -0.00212   -0.00707
 37 O    -0.00560    0.15279    0.07024
 38 C    -0.00366    0.08305    0.02430
 39 N     0.00378   -0.01451    0.00548

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      2.820532    3.166359   17.942236    ( 0.0000,  0.0000,  0.0000)
  37 O      2.438509    2.414592   20.197585    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622748    2.787858   19.090892    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118662    0.629994   17.436927    ( 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  -5.05   +inf  -146.079781    3      1      
iter:   2  12:41:31  -5.94  -4.25  -146.079679    2      1      
iter:   3  12:43:08  -6.49  -4.38  -146.079599    2      1      
iter:   4  12:44:45  -6.06  -4.50  -146.079523    2      1      
iter:   5  12:46:22  -6.81  -4.82  -146.079518    2      1      
iter:   6  12:47:59  -7.67  -4.83  -146.079519    2      1      

Converged after 6 iterations.

Dipole moment: (-0.429343, -4.996649, -0.570674) |e|*Ang

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

Kinetic:       -458.354470
Potential:     +337.066009
External:        +0.000000
XC:             -31.403879
Entropy (-ST):   -0.368477
Local:           +6.797059
--------------------------
Free energy:   -146.263757
Extrapolated:  -146.079519

Fermi level: -5.25562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82011    0.22144
  0   207     -5.70258    0.21971
  0   208     -5.57733    0.21366
  0   209     -5.40142    0.18027

  1   206     -5.57853    0.42752
  1   207     -5.32480    0.29616
  1   208     -5.21576    0.17851
  1   209     -5.05673    0.05350



Forces in eV/Ang:
  0 Cu    0.01329    0.00815    0.07911
  1 Cu   -0.01000   -0.03852   -0.16662
  2 Cu   -0.00210    0.00708    0.01042
  3 Cu    0.00989    0.00601   -0.02854
  4 Cu   -0.06352    0.08608   -0.01221
  5 Cu    0.05063   -0.05919   -0.11433
  6 Cu    0.00669   -0.00119    0.00476
  7 Cu   -0.02483   -0.00157    0.01690
  8 Cu    0.05878   -0.09065    0.00368
  9 Cu   -0.12860    0.09199   -0.07943
 10 Cu    0.00057    0.00151   -0.00743
 11 Cu    0.01444   -0.02000    0.00207
 12 Cu    0.07859   -0.00410    0.02252
 13 Cu   -0.00117    0.11498    0.02498
 14 Cu   -0.00569    0.00248    0.01103
 15 Cu    0.01274    0.02335   -0.00368
 16 Cu    0.03912    0.05367    0.04361
 17 Cu    0.03874   -0.01788    0.05723
 18 Cu   -0.00561    0.00670   -0.01516
 19 Cu    0.01005    0.01027   -0.01251
 20 Cu    0.00797    0.01619    0.05420
 21 Cu    0.09854    0.06307   -0.09435
 22 Cu    0.00784   -0.01483    0.00772
 23 Cu   -0.03460    0.01313   -0.01329
 24 Cu   -0.08977   -0.01303    0.01105
 25 Cu    0.01956   -0.03802   -0.02958
 26 Cu    0.01402   -0.00903   -0.01563
 27 Cu   -0.03047    0.04280    0.00705
 28 Cu    0.02741   -0.00013    0.06884
 29 Cu   -0.04875   -0.00228   -0.00843
 30 Cu   -0.00380    0.00194    0.00156
 31 Cu   -0.18655    0.14038    0.13072
 32 Cu   -0.06076   -0.05876    0.05968
 33 Cu    0.00196    0.08199   -0.12516
 34 Cu   -0.01087   -0.02171    0.00660
 35 Cu   -0.05372    0.26333   -0.17022
 36 N     0.00239   -0.01175    0.01133
 37 O    -0.00014    0.16307    0.03654
 38 C    -0.00737    0.07179    0.04784
 39 N     0.00915   -0.01281    0.01116

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      2.820363    3.166365   17.942820    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439091    2.414595   20.197616    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622389    2.787869   19.091257    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118649    0.629991   17.437372    ( 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  13:02:47  -5.14   +inf  -146.079669    3      1      
iter:   2  13:04:24  -6.11  -4.16  -146.079616    2      1      
iter:   3  13:06:01  -6.55  -4.23  -146.079557    2      1      
iter:   4  13:07:38  -6.17  -4.39  -146.079535    2      1      
iter:   5  13:09:15  -6.32  -4.66  -146.079553    2      1      
iter:   6  13:10:52  -6.98  -4.71  -146.079540    2      1      
iter:   7  13:12:30  -6.96  -4.95  -146.079551    2      1      
iter:   8  13:14:05  -7.63  -5.04  -146.079556    2      1      

Converged after 8 iterations.

Dipole moment: (-0.430204, -4.996615, -0.571592) |e|*Ang

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

Kinetic:       -458.182417
Potential:     +336.900825
External:        +0.000000
XC:             -31.425368
Entropy (-ST):   -0.368495
Local:           +6.811652
--------------------------
Free energy:   -146.263803
Extrapolated:  -146.079556

Fermi level: -5.25665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82084    0.22144
  0   207     -5.70353    0.21970
  0   208     -5.57854    0.21368
  0   209     -5.40244    0.18027

  1   206     -5.57953    0.42751
  1   207     -5.32585    0.29619
  1   208     -5.21674    0.17846
  1   209     -5.05773    0.05349



Forces in eV/Ang:
  0 Cu    0.01330    0.00824    0.07886
  1 Cu   -0.00989   -0.03853   -0.16662
  2 Cu   -0.00092    0.00674    0.01107
  3 Cu    0.01276    0.00646   -0.02973
  4 Cu   -0.06341    0.08605   -0.01248
  5 Cu    0.05059   -0.05919   -0.11445
  6 Cu    0.00644   -0.00106    0.00463
  7 Cu   -0.02482   -0.00206    0.01301
  8 Cu    0.05892   -0.09055    0.00342
  9 Cu   -0.12860    0.09203   -0.07936
 10 Cu    0.00039    0.00219   -0.00659
 11 Cu    0.01345   -0.01932   -0.00140
 12 Cu    0.07858   -0.00410    0.02232
 13 Cu   -0.00123    0.11498    0.02488
 14 Cu   -0.00598    0.00290    0.01278
 15 Cu    0.01124    0.02437   -0.00616
 16 Cu    0.03912    0.05358    0.04334
 17 Cu    0.03873   -0.01799    0.05693
 18 Cu   -0.00469    0.00591   -0.01434
 19 Cu    0.01179    0.00978   -0.01310
 20 Cu    0.00775    0.01619    0.05394
 21 Cu    0.09850    0.06309   -0.09476
 22 Cu    0.00736   -0.01439    0.00768
 23 Cu   -0.03441    0.01295   -0.01709
 24 Cu   -0.08978   -0.01294    0.01080
 25 Cu    0.01954   -0.03799   -0.02952
 26 Cu    0.01317   -0.00864   -0.01494
 27 Cu   -0.03066    0.04337    0.00329
 28 Cu    0.02730   -0.00020    0.06856
 29 Cu   -0.04869   -0.00231   -0.00873
 30 Cu   -0.00439    0.00159    0.00310
 31 Cu   -0.18953    0.14087    0.13078
 32 Cu   -0.06069   -0.05881    0.05919
 33 Cu    0.00202    0.08203   -0.12544
 34 Cu   -0.01030   -0.02226    0.00709
 35 Cu   -0.05267    0.26118   -0.16766
 36 N    -0.01883    0.00745    0.00199
 37 O     0.01359    0.16116    0.04499
 38 C    -0.01499    0.08248    0.03864
 39 N     0.00371   -0.01591    0.02038

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      2.819702    3.166731   17.944173    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440760    2.414534   20.197671    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621768    2.788059   19.092076    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118604    0.629933   17.438061    ( 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  -4.61   +inf  -146.079630    3      1      
iter:   2  13:21:15  -5.51  -4.07  -146.079553    2      1      
iter:   3  13:22:52  -6.14  -4.13  -146.079511    2      1      
iter:   4  13:24:28  -5.58  -4.19  -146.079573    3      1      
iter:   5  13:26:05  -6.27  -4.44  -146.079569    2      1      
iter:   6  13:27:41  -6.34  -4.47  -146.079485    2      1      
iter:   7  13:29:15  -6.64  -4.71  -146.079503    2      1      
iter:   8  13:30:51  -7.02  -4.77  -146.079502    2      1      
iter:   9  13:32:28  -7.47  -4.99  -146.079501    2      1      

Converged after 9 iterations.

Dipole moment: (-0.430404, -4.997425, -0.571771) |e|*Ang

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

Kinetic:       -458.115333
Potential:     +336.847922
External:        +0.000000
XC:             -31.444726
Entropy (-ST):   -0.368587
Local:           +6.816930
--------------------------
Free energy:   -146.263794
Extrapolated:  -146.079501

Fermi level: -5.25680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82087    0.22144
  0   207     -5.70377    0.21971
  0   208     -5.57834    0.21365
  0   209     -5.40243    0.18021

  1   206     -5.57949    0.42748
  1   207     -5.32605    0.29623
  1   208     -5.21694    0.17850
  1   209     -5.05789    0.05349



Forces in eV/Ang:
  0 Cu    0.01328    0.00824    0.07915
  1 Cu   -0.01001   -0.03848   -0.16657
  2 Cu   -0.00172    0.00721    0.01139
  3 Cu    0.01479    0.00803   -0.02710
  4 Cu   -0.06341    0.08600   -0.01226
  5 Cu    0.05057   -0.05911   -0.11424
  6 Cu    0.00668   -0.00109    0.00521
  7 Cu   -0.02536   -0.00150    0.01410
  8 Cu    0.05885   -0.09053    0.00364
  9 Cu   -0.12848    0.09191   -0.07927
 10 Cu    0.00056    0.00156   -0.00665
 11 Cu    0.01419   -0.02002   -0.00031
 12 Cu    0.07855   -0.00406    0.02245
 13 Cu   -0.00104    0.11491    0.02501
 14 Cu   -0.00553    0.00314    0.01282
 15 Cu    0.00999    0.02451   -0.00436
 16 Cu    0.03912    0.05357    0.04355
 17 Cu    0.03871   -0.01777    0.05702
 18 Cu   -0.00511    0.00659   -0.01388
 19 Cu    0.01200    0.00870   -0.01063
 20 Cu    0.00784    0.01620    0.05429
 21 Cu    0.09849    0.06305   -0.09458
 22 Cu    0.00802   -0.01506    0.00828
 23 Cu   -0.03493    0.01317   -0.01641
 24 Cu   -0.08973   -0.01295    0.01112
 25 Cu    0.01944   -0.03797   -0.02925
 26 Cu    0.01349   -0.00864   -0.01438
 27 Cu   -0.03087    0.04341    0.00411
 28 Cu    0.02728   -0.00022    0.06877
 29 Cu   -0.04869   -0.00234   -0.00853
 30 Cu   -0.00424    0.00154    0.00382
 31 Cu   -0.19067    0.14250    0.13349
 32 Cu   -0.06071   -0.05878    0.05947
 33 Cu    0.00186    0.08193   -0.12524
 34 Cu   -0.01105   -0.02232    0.00730
 35 Cu   -0.05260    0.25674   -0.16266
 36 N    -0.00190    0.01460   -0.04414
 37 O    -0.00709    0.13345    0.12933
 38 C     0.00429    0.09561   -0.00565
 39 N     0.00071   -0.01554    0.00611

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      2.820113    3.166538   17.943253    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439821    2.414532   20.197644    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622311    2.787963   19.091519    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118680    0.629961   17.437486    ( 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  13:42:34  -4.89   +inf  -146.079962    3      1      
iter:   2  13:44:09  -5.83  -4.06  -146.079919    2      1      
iter:   3  13:45:46  -6.47  -4.20  -146.079876    2      1      
iter:   4  13:47:24  -5.67  -4.26  -146.079559    2      1      
iter:   5  13:49:01  -6.52  -4.62  -146.079569    2      1      
iter:   6  13:50:38  -6.78  -4.74  -146.079555    2      1      
iter:   7  13:52:15  -7.14  -4.73  -146.079542    2      1      
iter:   8  13:53:53  -6.72  -4.78  -146.079583    2      1      
iter:   9  13:55:30  -7.52  -4.95  -146.079579    2      1      

Converged after 9 iterations.

Dipole moment: (-0.429870, -4.996896, -0.570976) |e|*Ang

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

Kinetic:       -458.106903
Potential:     +336.850869
External:        +0.000000
XC:             -31.438081
Entropy (-ST):   -0.368480
Local:           +6.798775
--------------------------
Free energy:   -146.263819
Extrapolated:  -146.079579

Fermi level: -5.25567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81978    0.22144
  0   207     -5.70242    0.21970
  0   208     -5.57757    0.21368
  0   209     -5.40151    0.18028

  1   206     -5.57850    0.42750
  1   207     -5.32494    0.29625
  1   208     -5.21571    0.17839
  1   209     -5.05675    0.05348



Forces in eV/Ang:
  0 Cu    0.01345    0.00822    0.08025
  1 Cu   -0.00976   -0.03845   -0.16547
  2 Cu   -0.00052    0.00627    0.00850
  3 Cu    0.01545    0.00772   -0.02716
  4 Cu   -0.06356    0.08617   -0.01110
  5 Cu    0.05084   -0.05943   -0.11354
  6 Cu    0.00632   -0.00112    0.00277
  7 Cu   -0.02459   -0.00246    0.01392
  8 Cu    0.05885   -0.09070    0.00469
  9 Cu   -0.12888    0.09224   -0.07847
 10 Cu    0.00019    0.00261   -0.00886
 11 Cu    0.01186   -0.01919   -0.00067
 12 Cu    0.07852   -0.00407    0.02382
 13 Cu   -0.00165    0.11519    0.02605
 14 Cu   -0.00619    0.00281    0.01040
 15 Cu    0.00917    0.02670   -0.00318
 16 Cu    0.03911    0.05352    0.04476
 17 Cu    0.03876   -0.01831    0.05809
 18 Cu   -0.00412    0.00532   -0.01667
 19 Cu    0.01301    0.00778   -0.00942
 20 Cu    0.00781    0.01618    0.05513
 21 Cu    0.09858    0.06303   -0.09375
 22 Cu    0.00679   -0.01368    0.00556
 23 Cu   -0.03294    0.01238   -0.01594
 24 Cu   -0.08988   -0.01296    0.01203
 25 Cu    0.01980   -0.03805   -0.02885
 26 Cu    0.01309   -0.00888   -0.01760
 27 Cu   -0.03044    0.04316    0.00421
 28 Cu    0.02748   -0.00012    0.06984
 29 Cu   -0.04894   -0.00224   -0.00745
 30 Cu   -0.00470    0.00177    0.00077
 31 Cu   -0.19087    0.14128    0.13098
 32 Cu   -0.06068   -0.05881    0.06048
 33 Cu    0.00223    0.08210   -0.12431
 34 Cu   -0.00956   -0.02212    0.00507
 35 Cu   -0.05257    0.25939   -0.16675
 36 N     0.00203   -0.00224   -0.01960
 37 O    -0.01157    0.14816    0.08959
 38 C     0.00158    0.08686    0.01245
 39 N     0.00339   -0.01272    0.01132

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      2.820399    3.166358   17.942853    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439403    2.414511   20.197651    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622615    2.787893   19.091307    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118713    0.630011   17.437184    ( 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  -5.18   +inf  -146.079619    2      1      
iter:   2  14:02:35  -6.27  -4.22  -146.079573    2      1      
iter:   3  14:04:12  -5.94  -4.31  -146.079530    2      1      
iter:   4  14:05:49  -6.12  -4.74  -146.079568    2      1      
iter:   5  14:07:27  -6.89  -4.81  -146.079570    2      1      
iter:   6  14:09:04  -7.26  -4.83  -146.079554    2      1      
iter:   7  14:10:40  -7.01  -5.09  -146.079548    2      1      
iter:   8  14:12:13  -7.82  -5.21  -146.079540    1      1      

Converged after 8 iterations.

Dipole moment: (-0.430155, -4.996491, -0.571389) |e|*Ang

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

Kinetic:       -458.186461
Potential:     +336.914700
External:        +0.000000
XC:             -31.425787
Entropy (-ST):   -0.368503
Local:           +6.802261
--------------------------
Free energy:   -146.263791
Extrapolated:  -146.079540

Fermi level: -5.25643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82064    0.22144
  0   207     -5.70329    0.21970
  0   208     -5.57830    0.21367
  0   209     -5.40219    0.18026

  1   206     -5.57931    0.42751
  1   207     -5.32564    0.29619
  1   208     -5.21651    0.17845
  1   209     -5.05754    0.05350



Forces in eV/Ang:
  0 Cu    0.01334    0.00820    0.07892
  1 Cu   -0.00986   -0.03852   -0.16645
  2 Cu   -0.00119    0.00672    0.00986
  3 Cu    0.01183    0.00621   -0.02823
  4 Cu   -0.06352    0.08610   -0.01242
  5 Cu    0.05067   -0.05925   -0.11435
  6 Cu    0.00644   -0.00111    0.00394
  7 Cu   -0.02506   -0.00187    0.01568
  8 Cu    0.05886   -0.09064    0.00342
  9 Cu   -0.12869    0.09209   -0.07932
 10 Cu    0.00039    0.00203   -0.00763
 11 Cu    0.01290   -0.01995    0.00093
 12 Cu    0.07859   -0.00411    0.02241
 13 Cu   -0.00135    0.11504    0.02509
 14 Cu   -0.00576    0.00298    0.01166
 15 Cu    0.01258    0.02458   -0.00415
 16 Cu    0.03910    0.05360    0.04343
 17 Cu    0.03876   -0.01807    0.05723
 18 Cu   -0.00454    0.00598   -0.01509
 19 Cu    0.01181    0.01045   -0.01146
 20 Cu    0.00787    0.01621    0.05391
 21 Cu    0.09851    0.06308   -0.09449
 22 Cu    0.00738   -0.01426    0.00704
 23 Cu   -0.03350    0.01271   -0.01435
 24 Cu   -0.08984   -0.01300    0.01078
 25 Cu    0.01962   -0.03801   -0.02965
 26 Cu    0.01332   -0.00886   -0.01610
 27 Cu   -0.03060    0.04298    0.00593
 28 Cu    0.02743   -0.00017    0.06856
 29 Cu   -0.04879   -0.00229   -0.00836
 30 Cu   -0.00451    0.00170    0.00224
 31 Cu   -0.18892    0.14081    0.13161
 32 Cu   -0.06075   -0.05876    0.05927
 33 Cu    0.00209    0.08204   -0.12517
 34 Cu   -0.01031   -0.02221    0.00631
 35 Cu   -0.05294    0.26111   -0.16736
 36 N    -0.00623    0.00008   -0.00414
 37 O     0.00145    0.15780    0.05799
 38 C    -0.00616    0.08129    0.03236
 39 N     0.00395   -0.01376    0.01644

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      2.820535    3.166244   17.942669    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439208    2.414551   20.197523    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622827    2.787857   19.091145    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118766    0.630044   17.437005    ( 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  14:16:11  -5.95   +inf  -146.079524    2      1      
iter:   2  14:17:48  -6.92  -4.91  -146.079513    2      1      
iter:   3  14:19:26  -7.25  -4.99  -146.079508    2      1      
iter:   4  14:21:02  -6.67  -5.08  -146.079537    2      1      
iter:   5  14:22:38  -7.57  -5.16  -146.079537    1      1      

Converged after 5 iterations.

Dipole moment: (-0.430339, -4.995980, -0.571177) |e|*Ang

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

Kinetic:       -458.139254
Potential:     +336.869232
External:        +0.000000
XC:             -31.431590
Entropy (-ST):   -0.368469
Local:           +6.806310
--------------------------
Free energy:   -146.263772
Extrapolated:  -146.079537

Fermi level: -5.25595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82022    0.22144
  0   207     -5.70279    0.21970
  0   208     -5.57789    0.21368
  0   209     -5.40177    0.18028

  1   206     -5.57884    0.42751
  1   207     -5.32519    0.29622
  1   208     -5.21601    0.17842
  1   209     -5.05704    0.05349



Forces in eV/Ang:
  0 Cu    0.01339    0.00822    0.07973
  1 Cu   -0.00981   -0.03849   -0.16597
  2 Cu   -0.00071    0.00649    0.00968
  3 Cu    0.01313    0.00648   -0.03046
  4 Cu   -0.06349    0.08610   -0.01164
  5 Cu    0.05076   -0.05937   -0.11384
  6 Cu    0.00624   -0.00111    0.00363
  7 Cu   -0.02454   -0.00229    0.01232
  8 Cu    0.05886   -0.09062    0.00427
  9 Cu   -0.12880    0.09219   -0.07878
 10 Cu    0.00019    0.00230   -0.00783
 11 Cu    0.01248   -0.01914   -0.00194
 12 Cu    0.07856   -0.00406    0.02325
 13 Cu   -0.00147    0.11514    0.02561
 14 Cu   -0.00606    0.00289    0.01134
 15 Cu    0.01125    0.02513   -0.00679
 16 Cu    0.03915    0.05355    0.04422
 17 Cu    0.03878   -0.01817    0.05770
 18 Cu   -0.00429    0.00570   -0.01568
 19 Cu    0.01279    0.00975   -0.01326
 20 Cu    0.00779    0.01619    0.05473
 21 Cu    0.09860    0.06307   -0.09406
 22 Cu    0.00722   -0.01406    0.00644
 23 Cu   -0.03374    0.01270   -0.01780
 24 Cu   -0.08984   -0.01293    0.01163
 25 Cu    0.01971   -0.03804   -0.02906
 26 Cu    0.01306   -0.00866   -0.01636
 27 Cu   -0.03035    0.04312    0.00245
 28 Cu    0.02736   -0.00016    0.06942
 29 Cu   -0.04890   -0.00228   -0.00795
 30 Cu   -0.00453    0.00171    0.00172
 31 Cu   -0.19004    0.14123    0.12992
 32 Cu   -0.06067   -0.05884    0.06007
 33 Cu    0.00212    0.08205   -0.12469
 34 Cu   -0.00994   -0.02226    0.00600
 35 Cu   -0.05233    0.26035   -0.16884
 36 N    -0.00743    0.00218   -0.00130
 37 O     0.00554    0.16112    0.04625
 38 C    -0.00996    0.07698    0.04218
 39 N     0.00516   -0.01500    0.01696

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      2.820571    3.166217   17.942688    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439225    2.414585   20.197427    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622874    2.787840   19.091109    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118814    0.630048   17.436948    ( 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  14:28:04  -5.80   +inf  -146.079525    3      1      
iter:   2  14:29:40  -7.06  -4.25  -146.079484    2      1      
iter:   3  14:31:18  -6.84  -4.36  -146.079459    2      1      
iter:   4  14:32:52  -6.44  -4.60  -146.079502    2      1      
iter:   5  14:34:26  -6.86  -5.04  -146.079519    2      1      
iter:   6  14:36:00  -7.57  -5.19  -146.079519    1      1      

Converged after 6 iterations.

Dipole moment: (-0.430437, -4.996048, -0.571632) |e|*Ang

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

Kinetic:       -458.131002
Potential:     +336.860836
External:        +0.000000
XC:             -31.433937
Entropy (-ST):   -0.368494
Local:           +6.808832
--------------------------
Free energy:   -146.263766
Extrapolated:  -146.079519

Fermi level: -5.25664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82087    0.22144
  0   207     -5.70347    0.21970
  0   208     -5.57857    0.21368
  0   209     -5.40241    0.18026

  1   206     -5.57954    0.42751
  1   207     -5.32584    0.29618
  1   208     -5.21671    0.17843
  1   209     -5.05777    0.05351



Forces in eV/Ang:
  0 Cu    0.01336    0.00821    0.07930
  1 Cu   -0.00983   -0.03850   -0.16649
  2 Cu   -0.00088    0.00663    0.00946
  3 Cu    0.01166    0.00591   -0.02919
  4 Cu   -0.06346    0.08607   -0.01212
  5 Cu    0.05077   -0.05937   -0.11436
  6 Cu    0.00639   -0.00110    0.00358
  7 Cu   -0.02465   -0.00211    0.01435
  8 Cu    0.05883   -0.09060    0.00378
  9 Cu   -0.12879    0.09218   -0.07932
 10 Cu    0.00021    0.00216   -0.00812
 11 Cu    0.01300   -0.01931   -0.00026
 12 Cu    0.07854   -0.00405    0.02277
 13 Cu   -0.00146    0.11514    0.02505
 14 Cu   -0.00597    0.00301    0.01109
 15 Cu    0.01322    0.02381   -0.00596
 16 Cu    0.03915    0.05357    0.04381
 17 Cu    0.03874   -0.01815    0.05718
 18 Cu   -0.00441    0.00575   -0.01555
 19 Cu    0.01153    0.01138   -0.01278
 20 Cu    0.00782    0.01618    0.05423
 21 Cu    0.09860    0.06305   -0.09458
 22 Cu    0.00727   -0.01417    0.00650
 23 Cu   -0.03355    0.01265   -0.01545
 24 Cu   -0.08981   -0.01295    0.01112
 25 Cu    0.01970   -0.03802   -0.02952
 26 Cu    0.01311   -0.00872   -0.01620
 27 Cu   -0.03036    0.04294    0.00463
 28 Cu    0.02732   -0.00016    0.06895
 29 Cu   -0.04887   -0.00229   -0.00853
 30 Cu   -0.00458    0.00173    0.00165
 31 Cu   -0.18861    0.14053    0.13045
 32 Cu   -0.06068   -0.05883    0.05962
 33 Cu    0.00211    0.08208   -0.12523
 34 Cu   -0.01002   -0.02229    0.00602
 35 Cu   -0.05308    0.26154   -0.16738
 36 N    -0.01549    0.00936   -0.00209
 37 O     0.00966    0.16061    0.04880
 38 C    -0.01469    0.08038    0.04291
 39 N     0.00282   -0.01642    0.02441

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      2.820406    3.166384   17.943396    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440114    2.414738   20.196898    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622819    2.787822   19.091279    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119109    0.630008   17.436942    ( 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  14:42:51  -5.02   +inf  -146.080250    3      1      
iter:   2  14:44:28  -5.95  -3.79  -146.079629    2      1      
iter:   3  14:46:05  -6.36  -4.09  -146.079445    2      1      
iter:   4  14:47:42  -5.70  -4.22  -146.079536    3      1      
iter:   5  14:49:19  -6.33  -4.39  -146.079520    2      1      
iter:   6  14:50:56  -6.60  -4.45  -146.079478    2      1      
iter:   7  14:52:31  -6.88  -4.78  -146.079466    2      1      
iter:   8  14:54:04  -7.07  -4.95  -146.079442    2      1      
iter:   9  14:55:37  -7.77  -5.01  -146.079440    2      1      

Converged after 9 iterations.

Dipole moment: (-0.430601, -4.996702, -0.571567) |e|*Ang

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

Kinetic:       -458.032457
Potential:     +336.777589
External:        +0.000000
XC:             -31.459571
Entropy (-ST):   -0.368581
Local:           +6.819289
--------------------------
Free energy:   -146.263731
Extrapolated:  -146.079440

Fermi level: -5.25686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82108    0.22144
  0   207     -5.70390    0.21971
  0   208     -5.57865    0.21367
  0   209     -5.40249    0.18022

  1   206     -5.57972    0.42751
  1   207     -5.32603    0.29615
  1   208     -5.21696    0.17847
  1   209     -5.05801    0.05352



Forces in eV/Ang:
  0 Cu    0.01318    0.00820    0.07773
  1 Cu   -0.00996   -0.03856   -0.16737
  2 Cu   -0.00229    0.00774    0.01116
  3 Cu    0.01073    0.00595   -0.02879
  4 Cu   -0.06342    0.08600   -0.01349
  5 Cu    0.05040   -0.05898   -0.11500
  6 Cu    0.00656   -0.00112    0.00578
  7 Cu   -0.02598   -0.00093    0.01405
  8 Cu    0.05886   -0.09056    0.00243
  9 Cu   -0.12839    0.09184   -0.07998
 10 Cu    0.00097    0.00082   -0.00674
 11 Cu    0.01437   -0.02065   -0.00015
 12 Cu    0.07869   -0.00414    0.02126
 13 Cu   -0.00092    0.11486    0.02434
 14 Cu   -0.00476    0.00324    0.01270
 15 Cu    0.01704    0.02134   -0.00813
 16 Cu    0.03908    0.05370    0.04230
 17 Cu    0.03875   -0.01776    0.05641
 18 Cu   -0.00536    0.00688   -0.01339
 19 Cu    0.01145    0.01350   -0.01367
 20 Cu    0.00791    0.01623    0.05308
 21 Cu    0.09837    0.06313   -0.09519
 22 Cu    0.00808   -0.01508    0.00863
 23 Cu   -0.03453    0.01319   -0.01585
 24 Cu   -0.08975   -0.01301    0.00989
 25 Cu    0.01932   -0.03791   -0.03017
 26 Cu    0.01342   -0.00856   -0.01402
 27 Cu   -0.03089    0.04300    0.00426
 28 Cu    0.02734   -0.00024    0.06759
 29 Cu   -0.04857   -0.00236   -0.00915
 30 Cu   -0.00393    0.00129    0.00401
 31 Cu   -0.18860    0.14202    0.13230
 32 Cu   -0.06081   -0.05873    0.05832
 33 Cu    0.00190    0.08192   -0.12597
 34 Cu   -0.01152   -0.02230    0.00781
 35 Cu   -0.05310    0.25858   -0.16396
 36 N    -0.00524    0.02171   -0.04494
 37 O     0.00066    0.13799    0.11106
 38 C    -0.00692    0.08868    0.02005
 39 N    -0.00152   -0.01741    0.01863

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      2.820506    3.166401   17.942963    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439764    2.414589   20.197270    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622840    2.787836   19.091212    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118950    0.630024   17.436932    ( 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  15:04:14  -5.06   +inf  -146.080138    3      1      
iter:   2  15:05:48  -6.15  -3.85  -146.079985    2      1      
iter:   3  15:07:22  -6.52  -4.06  -146.079888    2      1      
iter:   4  15:08:59  -5.51  -4.16  -146.079504    3      1      
iter:   5  15:10:36  -6.26  -4.52  -146.079500    2      1      
iter:   6  15:12:13  -6.81  -4.60  -146.079499    2      1      
iter:   7  15:13:56  -7.17  -4.82  -146.079492    2      1      
iter:   8  15:15:32  -7.24  -4.96  -146.079512    2      1      
iter:   9  15:17:06  -7.92  -5.11  -146.079515    2      1      

Converged after 9 iterations.

Dipole moment: (-0.430064, -4.996428, -0.570544) |e|*Ang

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

Kinetic:       -458.121798
Potential:     +336.868080
External:        +0.000000
XC:             -31.439147
Entropy (-ST):   -0.368495
Local:           +6.797597
--------------------------
Free energy:   -146.263763
Extrapolated:  -146.079515

Fermi level: -5.25543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81971    0.22144
  0   207     -5.70226    0.21970
  0   208     -5.57728    0.21367
  0   209     -5.40127    0.18029

  1   206     -5.57832    0.42751
  1   207     -5.32463    0.29618
  1   208     -5.21546    0.17840
  1   209     -5.05658    0.05352



Forces in eV/Ang:
  0 Cu    0.01337    0.00820    0.07940
  1 Cu   -0.00992   -0.03851   -0.16621
  2 Cu   -0.00117    0.00648    0.00896
  3 Cu    0.01228    0.00652   -0.02682
  4 Cu   -0.06352    0.08611   -0.01201
  5 Cu    0.05074   -0.05930   -0.11410
  6 Cu    0.00657   -0.00110    0.00301
  7 Cu   -0.02454   -0.00211    0.01692
  8 Cu    0.05881   -0.09067    0.00375
  9 Cu   -0.12875    0.09211   -0.07911
 10 Cu    0.00020    0.00225   -0.00842
 11 Cu    0.01281   -0.01967    0.00175
 12 Cu    0.07850   -0.00406    0.02280
 13 Cu   -0.00140    0.11504    0.02528
 14 Cu   -0.00621    0.00273    0.01074
 15 Cu    0.01488    0.02368   -0.00426
 16 Cu    0.03909    0.05357    0.04385
 17 Cu    0.03865   -0.01809    0.05735
 18 Cu   -0.00479    0.00589   -0.01608
 19 Cu    0.01140    0.01166   -0.01093
 20 Cu    0.00790    0.01617    0.05428
 21 Cu    0.09855    0.06304   -0.09428
 22 Cu    0.00716   -0.01431    0.00614
 23 Cu   -0.03331    0.01233   -0.01310
 24 Cu   -0.08979   -0.01301    0.01114
 25 Cu    0.01970   -0.03804   -0.02928
 26 Cu    0.01361   -0.00893   -0.01698
 27 Cu   -0.03042    0.04304    0.00719
 28 Cu    0.02744   -0.00011    0.06888
 29 Cu   -0.04873   -0.00226   -0.00820
 30 Cu   -0.00435    0.00198    0.00112
 31 Cu   -0.18871    0.14051    0.13198
 32 Cu   -0.06072   -0.05877    0.05964
 33 Cu    0.00211    0.08213   -0.12496
 34 Cu   -0.00996   -0.02196    0.00546
 35 Cu   -0.05306    0.26093   -0.16665
 36 N    -0.01074    0.00514   -0.01839
 37 O    -0.00789    0.14406    0.10126
 38 C    -0.00662    0.09195    0.00918
 39 N    -0.00557   -0.01409    0.02917

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      2.822897    3.167808   17.933661    ( 0.0000,  0.0000,  0.0000)
  37 O      2.434053    2.411366   20.204634    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623429    2.788087   19.089595    ( 0.0000,  0.0000,  0.0000)
  39 N      1.116421    0.630492   17.435887    ( 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  15:21:02  -2.86   +inf  -146.145291    4      1      
iter:   2  15:22:39  -3.80  -2.73  -146.104867    3      1      
iter:   3  15:24:16  -4.24  -2.99  -146.093812    3      1      
iter:   4  15:25:53  -3.68  -3.14  -146.077237    3      1      
iter:   5  15:27:30  -4.10  -3.31  -146.074524    3      1      
iter:   6  15:29:07  -4.43  -3.33  -146.072495    3      1      
iter:   7  15:30:44  -4.82  -3.67  -146.071968    3      1      
iter:   8  15:32:19  -4.74  -3.76  -146.072075    2      1      
iter:   9  15:33:56  -5.42  -4.01  -146.072074    2      1      
iter:  10  15:35:33  -5.14  -4.00  -146.071613    3      1      
iter:  11  15:37:11  -5.30  -4.12  -146.071671    2      1      
iter:  12  15:38:48  -5.83  -4.14  -146.071549    2      1      
iter:  13  15:40:26  -6.30  -4.32  -146.071561    2      1      
iter:  14  15:42:03  -6.46  -4.38  -146.071571    2      1      
iter:  15  15:43:36  -6.14  -4.50  -146.071597    2      1      
iter:  16  15:45:08  -6.52  -4.61  -146.071592    2      1      
iter:  17  15:46:41  -7.04  -4.67  -146.071588    2      1      
iter:  18  15:48:14  -6.91  -4.73  -146.071589    2      1      
iter:  19  15:49:47  -7.42  -4.84  -146.071594    2      1      

Converged after 19 iterations.

Dipole moment: (-0.431621, -4.990979, -0.574069) |e|*Ang

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

Kinetic:       -459.844066
Potential:     +338.225466
External:        +0.000000
XC:             -31.055589
Entropy (-ST):   -0.368241
Local:           +6.786716
--------------------------
Free energy:   -146.255714
Extrapolated:  -146.071594

Fermi level: -5.25946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82411    0.22144
  0   207     -5.70629    0.21970
  0   208     -5.58188    0.21372
  0   209     -5.40479    0.18011

  1   206     -5.58261    0.42756
  1   207     -5.32840    0.29593
  1   208     -5.22003    0.17897
  1   209     -5.06029    0.05337



Forces in eV/Ang:
  0 Cu    0.01324    0.00820    0.07887
  1 Cu   -0.00989   -0.03873   -0.16697
  2 Cu   -0.00087    0.00692    0.01061
  3 Cu   -0.00982   -0.00647   -0.04809
  4 Cu   -0.06335    0.08615   -0.01248
  5 Cu    0.05046   -0.05930   -0.11480
  6 Cu    0.00619   -0.00111    0.00552
  7 Cu   -0.02416   -0.00227    0.01234
  8 Cu    0.05905   -0.09054    0.00351
  9 Cu   -0.12876    0.09209   -0.07979
 10 Cu    0.00014    0.00194   -0.00637
 11 Cu    0.01550   -0.01879   -0.00241
 12 Cu    0.07872   -0.00421    0.02234
 13 Cu   -0.00136    0.11497    0.02428
 14 Cu   -0.00589    0.00271    0.01105
 15 Cu    0.00336    0.02709   -0.00222
 16 Cu    0.03922    0.05375    0.04349
 17 Cu    0.03884   -0.01818    0.05678
 18 Cu   -0.00488    0.00580   -0.01565
 19 Cu    0.00620    0.01507   -0.02307
 20 Cu    0.00767    0.01613    0.05375
 21 Cu    0.09844    0.06322   -0.09515
 22 Cu    0.00719   -0.01401    0.00824
 23 Cu   -0.03473    0.01348   -0.01705
 24 Cu   -0.08987   -0.01294    0.01065
 25 Cu    0.01968   -0.03796   -0.03038
 26 Cu    0.01280   -0.00866   -0.01486
 27 Cu   -0.03049    0.04260    0.00234
 28 Cu    0.02716   -0.00023    0.06883
 29 Cu   -0.04854   -0.00227   -0.00925
 30 Cu   -0.00397    0.00201    0.00067
 31 Cu   -0.17372    0.12952    0.11549
 32 Cu   -0.06071   -0.05896    0.05938
 33 Cu    0.00229    0.08218   -0.12598
 34 Cu   -0.01011   -0.02269    0.00690
 35 Cu   -0.06136    0.30496   -0.20914
 36 N    -0.12720   -0.26093    0.62967
 37 O     0.17047    0.44523   -0.83982
 38 C    -0.07247   -0.00901    0.29725
 39 N     0.08663   -0.02374    0.05077

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      2.820433    3.166149   17.943196    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439333    2.414516   20.197493    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622773    2.787932   19.091169    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118710    0.630070   17.437110    ( 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  15:54:59  -2.89   +inf  -146.161921    4      1      
iter:   2  15:56:36  -3.81  -2.71  -146.111917    3      1      
iter:   3  15:58:14  -4.26  -3.00  -146.098720    3      1      
iter:   4  15:59:51  -3.61  -3.14  -146.084948    3      1      
iter:   5  16:01:28  -4.14  -3.30  -146.082746    3      1      
iter:   6  16:03:05  -4.45  -3.36  -146.080457    3      1      
iter:   7  16:04:42  -4.63  -3.68  -146.079818    3      1      
iter:   8  16:06:18  -4.97  -3.87  -146.079669    3      1      
iter:   9  16:07:55  -5.67  -4.00  -146.079565    2      1      
iter:  10  16:09:32  -5.06  -4.00  -146.079709    3      1      
iter:  11  16:11:08  -5.61  -4.13  -146.079772    2      1      
iter:  12  16:12:45  -5.90  -4.15  -146.079605    2      1      
iter:  13  16:14:18  -5.80  -4.36  -146.079660    2      1      
iter:  14  16:15:54  -6.78  -4.42  -146.079657    2      1      
iter:  15  16:17:30  -7.14  -4.42  -146.079632    2      1      
iter:  16  16:19:06  -7.29  -4.44  -146.079670    2      1      
iter:  17  16:20:42  -6.85  -4.41  -146.079593    2      1      
iter:  18  16:22:17  -7.33  -4.42  -146.079634    1      1      
iter:  19  16:23:53  -6.79  -4.43  -146.079675    2      1      
iter:  20  16:25:29  -7.38  -4.43  -146.079652    2      1      
iter:  21  16:27:04  -6.30  -4.45  -146.079564    2      1      
iter:  22  16:28:37  -6.41  -4.55  -146.079540    2      1      
iter:  23  16:30:10  -7.04  -4.62  -146.079531    2      1      
iter:  24  16:31:42  -6.87  -4.70  -146.079504    2      1      
iter:  25  16:33:15  -6.72  -4.81  -146.079498    2      1      
iter:  26  16:34:47  -7.32  -4.91  -146.079495    2      1      
iter:  27  16:36:20  -8.02  -4.98  -146.079494    2      1      

Converged after 27 iterations.

Dipole moment: (-0.430678, -4.995661, -0.572235) |e|*Ang

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

Kinetic:       -458.197062
Potential:     +336.912957
External:        +0.000000
XC:             -31.433664
Entropy (-ST):   -0.368544
Local:           +6.822546
--------------------------
Free energy:   -146.263766
Extrapolated:  -146.079494

Fermi level: -5.25759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82206    0.22144
  0   207     -5.70460    0.21971
  0   208     -5.57932    0.21366
  0   209     -5.40334    0.18025

  1   206     -5.58047    0.42751
  1   207     -5.32672    0.29612
  1   208     -5.21776    0.17854
  1   209     -5.05873    0.05351



Forces in eV/Ang:
  0 Cu    0.01330    0.00818    0.07758
  1 Cu   -0.00992   -0.03848   -0.16714
  2 Cu   -0.00230    0.00751    0.01013
  3 Cu    0.01011    0.00504   -0.02781
  4 Cu   -0.06349    0.08597   -0.01369
  5 Cu    0.05058   -0.05905   -0.11466
  6 Cu    0.00639   -0.00117    0.00479
  7 Cu   -0.02571   -0.00083    0.01629
  8 Cu    0.05874   -0.09058    0.00219
  9 Cu   -0.12845    0.09193   -0.07973
 10 Cu    0.00084    0.00093   -0.00732
 11 Cu    0.01357   -0.02055    0.00099
 12 Cu    0.07859   -0.00404    0.02105
 13 Cu   -0.00098    0.11500    0.02472
 14 Cu   -0.00501    0.00320    0.01224
 15 Cu    0.01423    0.02342   -0.00429
 16 Cu    0.03911    0.05361    0.04216
 17 Cu    0.03879   -0.01782    0.05683
 18 Cu   -0.00529    0.00679   -0.01429
 19 Cu    0.01107    0.01207   -0.01264
 20 Cu    0.00804    0.01625    0.05285
 21 Cu    0.09852    0.06311   -0.09467
 22 Cu    0.00800   -0.01497    0.00777
 23 Cu   -0.03406    0.01278   -0.01434
 24 Cu   -0.08977   -0.01303    0.00964
 25 Cu    0.01932   -0.03801   -0.02984
 26 Cu    0.01365   -0.00859   -0.01527
 27 Cu   -0.03138    0.04308    0.00616
 28 Cu    0.02738   -0.00021    0.06735
 29 Cu   -0.04877   -0.00241   -0.00867
 30 Cu   -0.00381    0.00137    0.00315
 31 Cu   -0.18900    0.14202    0.13169
 32 Cu   -0.06080   -0.05871    0.05814
 33 Cu    0.00183    0.08189   -0.12556
 34 Cu   -0.01136   -0.02206    0.00671
 35 Cu   -0.05245    0.25780   -0.16516
 36 N    -0.00276    0.02112   -0.03408
 37 O     0.00709    0.15912    0.05648
 38 C    -0.01974    0.06717    0.07276
 39 N     0.00576   -0.01374    0.03069

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      2.820478    3.166252   17.943084    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439452    2.414448   20.197777    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622649    2.787797   19.091390    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118591    0.630080   17.437287    ( 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  16:40:19  -5.23   +inf  -146.079896    3      1      
iter:   2  16:41:56  -6.44  -4.17  -146.079835    2      1      
iter:   3  16:43:31  -6.44  -4.30  -146.079716    2      1      
iter:   4  16:45:06  -5.81  -4.50  -146.079513    2      1      
iter:   5  16:46:42  -6.70  -4.85  -146.079514    2      1      
iter:   6  16:48:17  -7.47  -4.86  -146.079519    2      1      

Converged after 6 iterations.

Dipole moment: (-0.430573, -4.996097, -0.571831) |e|*Ang

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

Kinetic:       -458.098082
Potential:     +336.835452
External:        +0.000000
XC:             -31.433870
Entropy (-ST):   -0.368528
Local:           +6.801245
--------------------------
Free energy:   -146.263783
Extrapolated:  -146.079519

Fermi level: -5.25686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82121    0.22144
  0   207     -5.70381    0.21971
  0   208     -5.57869    0.21367
  0   209     -5.40275    0.18030

  1   206     -5.57976    0.42752
  1   207     -5.32604    0.29616
  1   208     -5.21698    0.17849
  1   209     -5.05800    0.05351



Forces in eV/Ang:
  0 Cu    0.01329    0.00819    0.07875
  1 Cu   -0.00978   -0.03850   -0.16694
  2 Cu   -0.00146    0.00719    0.01073
  3 Cu    0.00971    0.00556   -0.02698
  4 Cu   -0.06350    0.08604   -0.01262
  5 Cu    0.05071   -0.05918   -0.11498
  6 Cu    0.00659   -0.00105    0.00518
  7 Cu   -0.02589   -0.00132    0.01787
  8 Cu    0.05886   -0.09058    0.00323
  9 Cu   -0.12860    0.09211   -0.07999
 10 Cu    0.00074    0.00178   -0.00704
 11 Cu    0.01373   -0.02121    0.00253
 12 Cu    0.07862   -0.00410    0.02218
 13 Cu   -0.00133    0.11501    0.02440
 14 Cu   -0.00538    0.00328    0.01251
 15 Cu    0.01389    0.02324   -0.00322
 16 Cu    0.03912    0.05361    0.04327
 17 Cu    0.03871   -0.01803    0.05663
 18 Cu   -0.00468    0.00584   -0.01372
 19 Cu    0.01038    0.01265   -0.01223
 20 Cu    0.00790    0.01625    0.05367
 21 Cu    0.09845    0.06299   -0.09530
 22 Cu    0.00741   -0.01440    0.00848
 23 Cu   -0.03353    0.01261   -0.01206
 24 Cu   -0.08982   -0.01302    0.01050
 25 Cu    0.01954   -0.03795   -0.03039
 26 Cu    0.01312   -0.00881   -0.01472
 27 Cu   -0.03084    0.04303    0.00825
 28 Cu    0.02739   -0.00022    0.06834
 29 Cu   -0.04878   -0.00232   -0.00905
 30 Cu   -0.00457    0.00141    0.00359
 31 Cu   -0.18759    0.14117    0.13190
 32 Cu   -0.06078   -0.05874    0.05900
 33 Cu    0.00207    0.08198   -0.12587
 34 Cu   -0.01063   -0.02229    0.00733
 35 Cu   -0.05290    0.25969   -0.16431
 36 N    -0.01288    0.01526   -0.02843
 37 O     0.00977    0.15925    0.05496
 38 C    -0.01329    0.07664    0.04932
 39 N     0.00147   -0.01527    0.02449

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      2.820297    3.166335   17.943176    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439944    2.414443   20.197922    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622582    2.787593   19.091743    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118415    0.630158   17.437530    ( 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  16:56:46  -5.35   +inf  -146.079532    2      1      
iter:   2  16:58:24  -6.32  -4.01  -146.079549    2      1      
iter:   3  16:59:59  -6.73  -4.35  -146.079574    2      1      
iter:   4  17:01:35  -6.05  -4.47  -146.079510    2      1      
iter:   5  17:03:12  -6.52  -4.70  -146.079525    2      1      
iter:   6  17:04:50  -7.28  -4.87  -146.079518    2      1      
iter:   7  17:06:25  -7.55  -5.05  -146.079518    2      1      

Converged after 7 iterations.

Dipole moment: (-0.431117, -4.995391, -0.571193) |e|*Ang

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

Kinetic:       -458.115160
Potential:     +336.844582
External:        +0.000000
XC:             -31.432668
Entropy (-ST):   -0.368533
Local:           +6.807994
--------------------------
Free energy:   -146.263785
Extrapolated:  -146.079518

Fermi level: -5.25610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82016    0.22144
  0   207     -5.70298    0.21970
  0   208     -5.57792    0.21367
  0   209     -5.40179    0.18024

  1   206     -5.57889    0.42750
  1   207     -5.32531    0.29620
  1   208     -5.21622    0.17849
  1   209     -5.05720    0.05350



Forces in eV/Ang:
  0 Cu    0.01333    0.00825    0.07913
  1 Cu   -0.00989   -0.03850   -0.16659
  2 Cu   -0.00133    0.00680    0.01048
  3 Cu    0.01317    0.00638   -0.02950
  4 Cu   -0.06345    0.08607   -0.01217
  5 Cu    0.05057   -0.05917   -0.11434
  6 Cu    0.00644   -0.00106    0.00450
  7 Cu   -0.02482   -0.00204    0.01326
  8 Cu    0.05890   -0.09058    0.00365
  9 Cu   -0.12861    0.09197   -0.07930
 10 Cu    0.00045    0.00197   -0.00689
 11 Cu    0.01309   -0.01946   -0.00109
 12 Cu    0.07856   -0.00409    0.02261
 13 Cu   -0.00122    0.11501    0.02496
 14 Cu   -0.00581    0.00288    0.01213
 15 Cu    0.00866    0.02589   -0.00414
 16 Cu    0.03911    0.05355    0.04361
 17 Cu    0.03877   -0.01798    0.05693
 18 Cu   -0.00483    0.00615   -0.01490
 19 Cu    0.01285    0.01025   -0.01111
 20 Cu    0.00779    0.01620    0.05418
 21 Cu    0.09847    0.06307   -0.09462
 22 Cu    0.00738   -0.01447    0.00749
 23 Cu   -0.03397    0.01287   -0.01665
 24 Cu   -0.08981   -0.01295    0.01106
 25 Cu    0.01951   -0.03796   -0.02953
 26 Cu    0.01341   -0.00873   -0.01550
 27 Cu   -0.03062    0.04307    0.00340
 28 Cu    0.02735   -0.00021    0.06880
 29 Cu   -0.04870   -0.00230   -0.00848
 30 Cu   -0.00424    0.00175    0.00274
 31 Cu   -0.19001    0.14104    0.13142
 32 Cu   -0.06072   -0.05879    0.05945
 33 Cu    0.00205    0.08195   -0.12536
 34 Cu   -0.01037   -0.02220    0.00658
 35 Cu   -0.05295    0.25921   -0.16519
 36 N    -0.01570    0.00133    0.00212
 37 O     0.00660    0.15338    0.06771
 38 C    -0.00227    0.09193    0.00629
 39 N     0.00746   -0.01757    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      2.820231    3.166341   17.943268    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440014    2.414454   20.197757    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622650    2.787674   19.091625    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118540    0.630139   17.437382    ( 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  17:10:23  -6.04   +inf  -146.079652    2      1      
iter:   2  17:12:00  -7.03  -4.33  -146.079547    2      1      
iter:   3  17:13:37  -7.25  -4.61  -146.079489    2      1      
iter:   4  17:15:14  -6.83  -4.76  -146.079514    2      1      
iter:   5  17:16:52  -7.29  -5.23  -146.079516    2      1      
iter:   6  17:18:29  -7.78  -5.27  -146.079513    2      1      

Converged after 6 iterations.

Dipole moment: (-0.430961, -4.995488, -0.571272) |e|*Ang

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

Kinetic:       -458.108272
Potential:     +336.840913
External:        +0.000000
XC:             -31.437252
Entropy (-ST):   -0.368532
Local:           +6.809364
--------------------------
Free energy:   -146.263779
Extrapolated:  -146.079513

Fermi level: -5.25645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82052    0.22144
  0   207     -5.70332    0.21970
  0   208     -5.57831    0.21367
  0   209     -5.40220    0.18025

  1   206     -5.57929    0.42751
  1   207     -5.32564    0.29617
  1   208     -5.21655    0.17846
  1   209     -5.05760    0.05352



Forces in eV/Ang:
  0 Cu    0.01333    0.00822    0.07853
  1 Cu   -0.00991   -0.03851   -0.16691
  2 Cu   -0.00134    0.00695    0.01014
  3 Cu    0.01348    0.00673   -0.02792
  4 Cu   -0.06344    0.08606   -0.01280
  5 Cu    0.05060   -0.05921   -0.11469
  6 Cu    0.00652   -0.00112    0.00417
  7 Cu   -0.02493   -0.00180    0.01469
  8 Cu    0.05887   -0.09058    0.00307
  9 Cu   -0.12863    0.09202   -0.07966
 10 Cu    0.00045    0.00187   -0.00755
 11 Cu    0.01339   -0.01953    0.00034
 12 Cu    0.07858   -0.00409    0.02201
 13 Cu   -0.00125    0.11501    0.02466
 14 Cu   -0.00577    0.00298    0.01169
 15 Cu    0.00900    0.02559   -0.00289
 16 Cu    0.03912    0.05359    0.04305
 17 Cu    0.03874   -0.01801    0.05675
 18 Cu   -0.00482    0.00608   -0.01495
 19 Cu    0.01227    0.00985   -0.01047
 20 Cu    0.00785    0.01620    0.05361
 21 Cu    0.09849    0.06308   -0.09490
 22 Cu    0.00748   -0.01451    0.00705
 23 Cu   -0.03398    0.01278   -0.01524
 24 Cu   -0.08981   -0.01298    0.01045
 25 Cu    0.01957   -0.03796   -0.02985
 26 Cu    0.01336   -0.00871   -0.01564
 27 Cu   -0.03060    0.04306    0.00495
 28 Cu    0.02734   -0.00019    0.06821
 29 Cu   -0.04870   -0.00229   -0.00883
 30 Cu   -0.00435    0.00165    0.00237
 31 Cu   -0.18967    0.14110    0.13269
 32 Cu   -0.06074   -0.05880    0.05892
 33 Cu    0.00207    0.08202   -0.12563
 34 Cu   -0.01042   -0.02218    0.00647
 35 Cu   -0.05309    0.25978   -0.16513
 36 N    -0.00797    0.00461   -0.00086
 37 O    -0.00293    0.14825    0.08253
 38 C    -0.00407    0.09238    0.01141
 39 N     0.01179   -0.01952    0.01228

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      2.819334    3.166157   17.944762    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439509    2.414476   20.194519    ( 0.0000,  0.0000,  0.0000)
  38 C      2.624165    2.789843   19.088647    ( 0.0000,  0.0000,  0.0000)
  39 N      1.121738    0.629364   17.434091    ( 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  17:24:00  -3.69   +inf  -146.092188    3      1      
iter:   2  17:25:36  -4.59  -3.09  -146.081320    2      1      
iter:   3  17:27:12  -4.91  -3.44  -146.078964    2      1      
iter:   4  17:28:48  -4.74  -3.68  -146.078550    3      1      
iter:   5  17:30:25  -5.05  -3.85  -146.078400    2      1      
iter:   6  17:32:01  -5.50  -3.88  -146.078194    2      1      
iter:   7  17:33:39  -5.59  -4.18  -146.078159    2      1      
iter:   8  17:35:15  -5.71  -4.35  -146.078093    2      1      
iter:   9  17:36:52  -6.49  -4.46  -146.078087    2      1      
iter:  10  17:38:29  -6.13  -4.46  -146.078108    2      1      
iter:  11  17:40:03  -6.09  -4.56  -146.078156    2      1      
iter:  12  17:41:39  -6.69  -4.60  -146.078144    2      1      
iter:  13  17:43:16  -7.43  -4.81  -146.078145    2      1      

Converged after 13 iterations.

Dipole moment: (-0.428674, -4.999729, -0.579197) |e|*Ang

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

Kinetic:       -457.559916
Potential:     +336.410931
External:        +0.000000
XC:             -31.562092
Entropy (-ST):   -0.368390
Local:           +6.817128
--------------------------
Free energy:   -146.262340
Extrapolated:  -146.078145

Fermi level: -5.26473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.83013    0.22145
  0   207     -5.71152    0.21970
  0   208     -5.58670    0.21368
  0   209     -5.41208    0.18080

  1   206     -5.58815    0.42760
  1   207     -5.33380    0.29605
  1   208     -5.22430    0.17790
  1   209     -5.06614    0.05364



Forces in eV/Ang:
  0 Cu    0.01313    0.00809    0.07946
  1 Cu   -0.01007   -0.03859   -0.16625
  2 Cu   -0.00193    0.00582    0.00905
  3 Cu    0.00635    0.00957   -0.02399
  4 Cu   -0.06361    0.08634   -0.01226
  5 Cu    0.05081   -0.05946   -0.11449
  6 Cu    0.00702   -0.00133    0.00306
  7 Cu   -0.02370   -0.00348    0.01813
  8 Cu    0.05890   -0.09095    0.00341
  9 Cu   -0.12885    0.09236   -0.07941
 10 Cu   -0.00119    0.00194   -0.01075
 11 Cu    0.01278   -0.02213   -0.00029
 12 Cu    0.07861   -0.00420    0.02267
 13 Cu   -0.00158    0.11499    0.02491
 14 Cu   -0.00653    0.00280    0.00929
 15 Cu    0.04991    0.00555   -0.02771
 16 Cu    0.03901    0.05381    0.04389
 17 Cu    0.03827   -0.01828    0.05702
 18 Cu   -0.00518    0.00565   -0.01471
 19 Cu    0.00367    0.02263   -0.02386
 20 Cu    0.00781    0.01605    0.05398
 21 Cu    0.09854    0.06298   -0.09496
 22 Cu    0.00751   -0.01451    0.00629
 23 Cu   -0.03359    0.01219   -0.01456
 24 Cu   -0.08963   -0.01305    0.01088
 25 Cu    0.02006   -0.03794   -0.02875
 26 Cu    0.01430   -0.00932   -0.01531
 27 Cu   -0.02657    0.04297    0.00770
 28 Cu    0.02755    0.00013    0.06858
 29 Cu   -0.04834   -0.00226   -0.00899
 30 Cu   -0.00451    0.00258    0.00221
 31 Cu   -0.18710    0.14646    0.12707
 32 Cu   -0.06069   -0.05877    0.05943
 33 Cu    0.00233    0.08264   -0.12519
 34 Cu   -0.00861   -0.02100    0.00760
 35 Cu   -0.04835    0.25251   -0.16386
 36 N     0.09521    0.14557   -0.41769
 37 O     0.01169    0.16396    0.06576
 38 C    -0.09224   -0.05653    0.41939
 39 N    -0.07636   -0.00598    0.07649

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      2.820326    3.166489   17.943015    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440016    2.414386   20.197659    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622833    2.787831   19.091410    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118858    0.630053   17.436900    ( 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  -3.70   +inf  -146.088463    3      1      
iter:   2  17:58:21  -4.61  -3.12  -146.081523    2      1      
iter:   3  17:59:58  -4.92  -3.45  -146.080829    2      1      
iter:   4  18:01:35  -4.80  -3.70  -146.079967    3      1      
iter:   5  18:03:12  -4.88  -3.87  -146.079953    3      1      
iter:   6  18:04:49  -5.55  -3.91  -146.079545    2      1      
iter:   7  18:06:27  -5.98  -4.20  -146.079522    2      1      
iter:   8  18:08:03  -5.42  -4.26  -146.079536    2      1      
iter:   9  18:09:37  -6.26  -4.38  -146.079514    2      1      
iter:  10  18:11:14  -5.91  -4.45  -146.079509    2      1      
iter:  11  18:12:51  -6.34  -4.61  -146.079533    2      1      
iter:  12  18:14:27  -6.99  -4.62  -146.079538    2      1      
iter:  13  18:16:04  -7.34  -4.68  -146.079541    2      1      
iter:  14  18:17:41  -6.87  -4.73  -146.079503    2      1      
iter:  15  18:19:18  -7.27  -4.98  -146.079502    2      1      
iter:  16  18:20:55  -7.73  -5.17  -146.079507    2      1      

Converged after 16 iterations.

Dipole moment: (-0.430722, -4.996171, -0.571402) |e|*Ang

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

Kinetic:       -458.260243
Potential:     +336.984048
External:        +0.000000
XC:             -31.420497
Entropy (-ST):   -0.368515
Local:           +6.801444
--------------------------
Free energy:   -146.263764
Extrapolated:  -146.079507

Fermi level: -5.25656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82077    0.22144
  0   207     -5.70346    0.21970
  0   208     -5.57841    0.21367
  0   209     -5.40233    0.18026

  1   206     -5.57944    0.42751
  1   207     -5.32575    0.29617
  1   208     -5.21663    0.17843
  1   209     -5.05772    0.05352



Forces in eV/Ang:
  0 Cu    0.01333    0.00822    0.07879
  1 Cu   -0.00986   -0.03848   -0.16649
  2 Cu   -0.00192    0.00735    0.01082
  3 Cu    0.01150    0.00560   -0.03048
  4 Cu   -0.06345    0.08609   -0.01257
  5 Cu    0.05063   -0.05920   -0.11411
  6 Cu    0.00653   -0.00134    0.00532
  7 Cu   -0.02555   -0.00184    0.01327
  8 Cu    0.05892   -0.09058    0.00333
  9 Cu   -0.12860    0.09203   -0.07916
 10 Cu    0.00030    0.00139   -0.00710
 11 Cu    0.01342   -0.02001   -0.00001
 12 Cu    0.07861   -0.00410    0.02221
 13 Cu   -0.00128    0.11501    0.02517
 14 Cu   -0.00532    0.00349    0.01144
 15 Cu    0.01191    0.02438   -0.00488
 16 Cu    0.03917    0.05361    0.04325
 17 Cu    0.03877   -0.01801    0.05733
 18 Cu   -0.00481    0.00658   -0.01445
 19 Cu    0.01272    0.01179   -0.01076
 20 Cu    0.00777    0.01620    0.05383
 21 Cu    0.09845    0.06307   -0.09430
 22 Cu    0.00819   -0.01483    0.00790
 23 Cu   -0.03349    0.01244   -0.01597
 24 Cu   -0.08985   -0.01295    0.01074
 25 Cu    0.01953   -0.03797   -0.02935
 26 Cu    0.01343   -0.00859   -0.01470
 27 Cu   -0.02938    0.04284    0.00375
 28 Cu    0.02729   -0.00021    0.06850
 29 Cu   -0.04875   -0.00229   -0.00831
 30 Cu   -0.00434    0.00148    0.00304
 31 Cu   -0.18808    0.14064    0.13267
 32 Cu   -0.06071   -0.05885    0.05925
 33 Cu    0.00206    0.08196   -0.12507
 34 Cu   -0.01098   -0.02247    0.00729
 35 Cu   -0.05405    0.26250   -0.16577
 36 N    -0.01350    0.00088    0.00851
 37 O     0.00004    0.15411    0.07014
 38 C    -0.00716    0.08909    0.02316
 39 N     0.00728   -0.01942    0.01695

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      2.820330    3.166507   17.943114    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440016    2.414416   20.197584    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623034    2.787880   19.091379    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119007    0.630060   17.436910    ( 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  18:27:43  -6.30   +inf  -146.079529    2      1      
iter:   2  18:29:20  -7.25  -4.66  -146.079494    2      1      
iter:   3  18:30:57  -7.76  -4.81  -146.079484    2      1      

Converged after 3 iterations.

Dipole moment: (-0.430914, -4.995846, -0.572090) |e|*Ang

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

Kinetic:       -457.823509
Potential:     +336.586215
External:        +0.000000
XC:             -31.467053
Entropy (-ST):   -0.368570
Local:           +6.809148
--------------------------
Free energy:   -146.263768
Extrapolated:  -146.079484

Fermi level: -5.25699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82109    0.22144
  0   207     -5.70382    0.21970
  0   208     -5.57893    0.21368
  0   209     -5.40267    0.18023

  1   206     -5.57984    0.42751
  1   207     -5.32617    0.29616
  1   208     -5.21707    0.17845
  1   209     -5.05813    0.05352



Forces in eV/Ang:
  0 Cu    0.01320    0.00821    0.07962
  1 Cu   -0.01006   -0.03863   -0.16676
  2 Cu   -0.00029    0.00668    0.00754
  3 Cu    0.01197    0.00527   -0.02823
  4 Cu   -0.06343    0.08587   -0.01166
  5 Cu    0.05069   -0.05939   -0.11518
  6 Cu    0.00635   -0.00043    0.00242
  7 Cu   -0.02576   -0.00063    0.01662
  8 Cu    0.05860   -0.09059    0.00420
  9 Cu   -0.12881    0.09217   -0.07980
 10 Cu    0.00131    0.00219   -0.00926
 11 Cu    0.01300   -0.02018    0.00180
 12 Cu    0.07850   -0.00409    0.02324
 13 Cu   -0.00130    0.11499    0.02467
 14 Cu   -0.00569    0.00254    0.01140
 15 Cu    0.01571    0.02419   -0.00444
 16 Cu    0.03894    0.05357    0.04417
 17 Cu    0.03866   -0.01799    0.05651
 18 Cu   -0.00438    0.00530   -0.01608
 19 Cu    0.01391    0.01258   -0.01084
 20 Cu    0.00807    0.01619    0.05473
 21 Cu    0.09871    0.06315   -0.09543
 22 Cu    0.00609   -0.01377    0.00571
 23 Cu   -0.03428    0.01333   -0.01320
 24 Cu   -0.08959   -0.01305    0.01157
 25 Cu    0.01978   -0.03816   -0.03050
 26 Cu    0.01260   -0.00891   -0.01774
 27 Cu   -0.03320    0.04331    0.00674
 28 Cu    0.02753   -0.00008    0.06930
 29 Cu   -0.04879   -0.00230   -0.00904
 30 Cu   -0.00463    0.00156    0.00150
 31 Cu   -0.19079    0.14087    0.13325
 32 Cu   -0.06073   -0.05858    0.05988
 33 Cu    0.00198    0.08229   -0.12583
 34 Cu   -0.01009   -0.02237    0.00448
 35 Cu   -0.05264    0.25833   -0.16520
 36 N    -0.00055    0.00515   -0.01327
 37 O     0.00498    0.15706    0.06251
 38 C    -0.00211    0.08306    0.03850
 39 N     0.00501   -0.01508    0.02876

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      2.820353    3.166485   17.943147    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439957    2.414402   20.197561    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623133    2.787921   19.091394    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119085    0.630049   17.436907    ( 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  18:42:26  -5.29   +inf  -146.079778    2      1      
iter:   2  18:43:52  -6.58  -4.27  -146.079739    2      1      
iter:   3  18:45:18  -7.12  -4.37  -146.079692    2      1      
iter:   4  18:46:42  -5.58  -4.43  -146.079493    2      1      
iter:   5  18:48:06  -6.54  -4.86  -146.079497    2      1      
iter:   6  18:49:30  -7.32  -4.93  -146.079504    2      1      
iter:   7  18:50:54  -7.52  -5.16  -146.079500    2      1      

Converged after 7 iterations.

Dipole moment: (-0.430677, -4.996092, -0.571678) |e|*Ang

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

Kinetic:       -458.123011
Potential:     +336.857991
External:        +0.000000
XC:             -31.437258
Entropy (-ST):   -0.368524
Local:           +6.807039
--------------------------
Free energy:   -146.263762
Extrapolated:  -146.079500

Fermi level: -5.25649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82078    0.22144
  0   207     -5.70339    0.21970
  0   208     -5.57834    0.21367
  0   209     -5.40228    0.18027

  1   206     -5.57936    0.42751
  1   207     -5.32571    0.29621
  1   208     -5.21653    0.17841
  1   209     -5.05762    0.05351



Forces in eV/Ang:
  0 Cu    0.01320    0.00822    0.07974
  1 Cu   -0.00999   -0.03847   -0.16660
  2 Cu   -0.00148    0.00701    0.01015
  3 Cu    0.01246    0.00596   -0.02866
  4 Cu   -0.06341    0.08596   -0.01160
  5 Cu    0.05071   -0.05927   -0.11433
  6 Cu    0.00625   -0.00111    0.00454
  7 Cu   -0.02562   -0.00143    0.01429
  8 Cu    0.05877   -0.09059    0.00430
  9 Cu   -0.12871    0.09203   -0.07924
 10 Cu    0.00053    0.00151   -0.00714
 11 Cu    0.01313   -0.01980   -0.00013
 12 Cu    0.07854   -0.00411    0.02322
 13 Cu   -0.00117    0.11509    0.02525
 14 Cu   -0.00533    0.00328    0.01203
 15 Cu    0.01512    0.02298   -0.00693
 16 Cu    0.03900    0.05360    0.04422
 17 Cu    0.03875   -0.01787    0.05737
 18 Cu   -0.00449    0.00633   -0.01469
 19 Cu    0.01219    0.01223   -0.01318
 20 Cu    0.00792    0.01616    0.05480
 21 Cu    0.09874    0.06305   -0.09441
 22 Cu    0.00764   -0.01454    0.00733
 23 Cu   -0.03382    0.01283   -0.01551
 24 Cu   -0.08963   -0.01301    0.01170
 25 Cu    0.01957   -0.03808   -0.02965
 26 Cu    0.01320   -0.00858   -0.01547
 27 Cu   -0.03062    0.04298    0.00461
 28 Cu    0.02743   -0.00013    0.06945
 29 Cu   -0.04886   -0.00234   -0.00820
 30 Cu   -0.00441    0.00151    0.00271
 31 Cu   -0.18938    0.14156    0.13106
 32 Cu   -0.06072   -0.05867    0.06010
 33 Cu    0.00186    0.08199   -0.12514
 34 Cu   -0.01072   -0.02250    0.00673
 35 Cu   -0.05276    0.25992   -0.16662
 36 N    -0.00481    0.00849   -0.02153
 37 O     0.00142    0.15530    0.06666
 38 C    -0.01396    0.08099    0.04124
 39 N    -0.00277   -0.01763    0.01842

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      2.820477    3.166440   17.943192    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439760    2.414273   20.197526    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623354    2.788110   19.091457    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119234    0.629891   17.436727    ( 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  18:54:26  -5.75   +inf  -146.079534    2      1      
iter:   2  18:55:52  -6.76  -4.34  -146.079542    2      1      
iter:   3  18:57:19  -7.36  -4.50  -146.079536    2      1      
iter:   4  18:58:45  -6.51  -4.57  -146.079483    2      1      
iter:   5  19:00:12  -7.19  -5.15  -146.079486    2      1      
iter:   6  19:01:38  -7.04  -5.24  -146.079488    2      1      
iter:   7  19:03:04  -7.38  -5.33  -146.079487    2      1      
iter:   8  19:04:30  -7.67  -5.36  -146.079487    2      1      

Converged after 8 iterations.

Dipole moment: (-0.429797, -4.997252, -0.571768) |e|*Ang

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

Kinetic:       -458.116556
Potential:     +336.853109
External:        +0.000000
XC:             -31.438430
Entropy (-ST):   -0.368519
Local:           +6.806649
--------------------------
Free energy:   -146.263747
Extrapolated:  -146.079487

Fermi level: -5.25697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82131    0.22144
  0   207     -5.70384    0.21970
  0   208     -5.57887    0.21368
  0   209     -5.40282    0.18029

  1   206     -5.57990    0.42752
  1   207     -5.32615    0.29616
  1   208     -5.21696    0.17835
  1   209     -5.05816    0.05354



Forces in eV/Ang:
  0 Cu    0.01328    0.00820    0.07883
  1 Cu   -0.00998   -0.03852   -0.16668
  2 Cu   -0.00161    0.00686    0.00978
  3 Cu    0.01203    0.00663   -0.02813
  4 Cu   -0.06346    0.08606   -0.01250
  5 Cu    0.05060   -0.05923   -0.11452
  6 Cu    0.00651   -0.00121    0.00405
  7 Cu   -0.02498   -0.00180    0.01481
  8 Cu    0.05884   -0.09064    0.00330
  9 Cu   -0.12866    0.09200   -0.07947
 10 Cu    0.00032    0.00174   -0.00789
 11 Cu    0.01313   -0.01988    0.00030
 12 Cu    0.07859   -0.00412    0.02224
 13 Cu   -0.00119    0.11503    0.02491
 14 Cu   -0.00569    0.00308    0.01151
 15 Cu    0.01692    0.02243   -0.00736
 16 Cu    0.03906    0.05362    0.04328
 17 Cu    0.03870   -0.01797    0.05697
 18 Cu   -0.00481    0.00610   -0.01485
 19 Cu    0.01147    0.01170   -0.01227
 20 Cu    0.00787    0.01617    0.05384
 21 Cu    0.09856    0.06309   -0.09466
 22 Cu    0.00758   -0.01452    0.00693
 23 Cu   -0.03349    0.01246   -0.01504
 24 Cu   -0.08976   -0.01300    0.01072
 25 Cu    0.01958   -0.03799   -0.02963
 26 Cu    0.01358   -0.00881   -0.01584
 27 Cu   -0.03015    0.04291    0.00513
 28 Cu    0.02740   -0.00013    0.06842
 29 Cu   -0.04867   -0.00230   -0.00859
 30 Cu   -0.00436    0.00171    0.00229
 31 Cu   -0.18893    0.14135    0.13167
 32 Cu   -0.06074   -0.05874    0.05921
 33 Cu    0.00203    0.08209   -0.12534
 34 Cu   -0.01038   -0.02207    0.00647
 35 Cu   -0.05295    0.26003   -0.16631
 36 N    -0.00171    0.01287   -0.02022
 37 O     0.00404    0.15769    0.06311
 38 C    -0.01352    0.07835    0.04991
 39 N    -0.00536   -0.01503    0.02305

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      2.820574    3.166548   17.943131    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439877    2.414211   20.197578    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623219    2.788074   19.091478    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119072    0.629842   17.436739    ( 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  -6.22   +inf  -146.079475    2      1      
iter:   2  19:10:49  -7.19  -4.65  -146.079483    2      1      
iter:   3  19:12:15  -7.33  -4.76  -146.079493    2      1      
iter:   4  19:13:41  -7.34  -5.06  -146.079485    2      1      
iter:   5  19:15:06  -7.70  -5.27  -146.079484    2      1      

Converged after 5 iterations.

Dipole moment: (-0.429455, -4.997715, -0.571374) |e|*Ang

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

Kinetic:       -458.135340
Potential:     +336.869931
External:        +0.000000
XC:             -31.434776
Entropy (-ST):   -0.368520
Local:           +6.804961
--------------------------
Free energy:   -146.263744
Extrapolated:  -146.079484

Fermi level: -5.25661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82107    0.22144
  0   207     -5.70351    0.21970
  0   208     -5.57851    0.21368
  0   209     -5.40249    0.18030

  1   206     -5.57954    0.42752
  1   207     -5.32575    0.29613
  1   208     -5.21664    0.17839
  1   209     -5.05780    0.05354



Forces in eV/Ang:
  0 Cu    0.01328    0.00822    0.07846
  1 Cu   -0.00987   -0.03851   -0.16708
  2 Cu   -0.00132    0.00688    0.00993
  3 Cu    0.01083    0.00610   -0.02848
  4 Cu   -0.06343    0.08603   -0.01290
  5 Cu    0.05067   -0.05921   -0.11486
  6 Cu    0.00643   -0.00101    0.00418
  7 Cu   -0.02497   -0.00190    0.01504
  8 Cu    0.05882   -0.09060    0.00297
  9 Cu   -0.12865    0.09210   -0.07983
 10 Cu    0.00056    0.00180   -0.00769
 11 Cu    0.01298   -0.01995    0.00048
 12 Cu    0.07856   -0.00407    0.02200
 13 Cu   -0.00128    0.11501    0.02449
 14 Cu   -0.00563    0.00295    0.01156
 15 Cu    0.01716    0.02172   -0.00808
 16 Cu    0.03909    0.05360    0.04302
 17 Cu    0.03871   -0.01804    0.05658
 18 Cu   -0.00477    0.00604   -0.01493
 19 Cu    0.01082    0.01160   -0.01310
 20 Cu    0.00789    0.01618    0.05354
 21 Cu    0.09850    0.06307   -0.09507
 22 Cu    0.00730   -0.01441    0.00724
 23 Cu   -0.03381    0.01278   -0.01520
 24 Cu   -0.08974   -0.01300    0.01036
 25 Cu    0.01956   -0.03798   -0.03006
 26 Cu    0.01321   -0.00871   -0.01570
 27 Cu   -0.03066    0.04308    0.00510
 28 Cu    0.02736   -0.00017    0.06817
 29 Cu   -0.04872   -0.00231   -0.00904
 30 Cu   -0.00432    0.00158    0.00240
 31 Cu   -0.18875    0.14202    0.13110
 32 Cu   -0.06073   -0.05876    0.05886
 33 Cu    0.00206    0.08205   -0.12582
 34 Cu   -0.01047   -0.02221    0.00629
 35 Cu   -0.05217    0.25983   -0.16585
 36 N    -0.01430    0.00862   -0.02093
 37 O     0.00669    0.15771    0.05949
 38 C    -0.01822    0.07596    0.04265
 39 N    -0.01139   -0.01110    0.02946

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      2.827887    3.173556   17.939757    ( 0.0000,  0.0000,  0.0000)
  37 O      2.446487    2.409349   20.200553    ( 0.0000,  0.0000,  0.0000)
  38 C      2.615988    2.786732   19.093387    ( 0.0000,  0.0000,  0.0000)
  39 N      1.109622    0.625674   17.437083    ( 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  -2.85   +inf  -146.096728    3      1      
iter:   2  19:22:45  -3.71  -2.94  -146.082256    2      1      
iter:   3  19:24:12  -4.22  -3.21  -146.078510    3      1      
iter:   4  19:25:38  -3.91  -3.34  -146.073491    3      1      
iter:   5  19:27:04  -4.32  -3.48  -146.073221    3      1      
iter:   6  19:28:30  -4.74  -3.51  -146.071892    3      1      
iter:   7  19:29:55  -4.83  -3.80  -146.071656    3      1      
iter:   8  19:31:21  -4.88  -3.93  -146.072088    2      1      
iter:   9  19:32:47  -5.47  -4.11  -146.072203    2      1      
iter:  10  19:34:13  -5.01  -4.09  -146.071549    2      1      
iter:  11  19:35:39  -5.36  -4.29  -146.071621    2      1      
iter:  12  19:37:06  -6.16  -4.26  -146.071573    2      1      
iter:  13  19:38:32  -5.85  -4.31  -146.071594    2      1      
iter:  14  19:39:58  -6.78  -4.48  -146.071588    2      1      
iter:  15  19:41:22  -6.37  -4.57  -146.071550    2      1      
iter:  16  19:42:47  -6.26  -4.70  -146.071555    2      1      
iter:  17  19:44:11  -7.02  -4.86  -146.071556    2      1      
iter:  18  19:45:36  -7.52  -4.87  -146.071555    2      1      

Converged after 18 iterations.

Dipole moment: (-0.413146, -5.036433, -0.555819) |e|*Ang

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

Kinetic:       -459.239698
Potential:     +337.752996
External:        +0.000000
XC:             -31.197957
Entropy (-ST):   -0.368241
Local:           +6.797225
--------------------------
Free energy:   -146.255675
Extrapolated:  -146.071555

Fermi level: -5.23985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80474    0.22144
  0   207     -5.68735    0.21972
  0   208     -5.56194    0.21369
  0   209     -5.38362    0.17958

  1   206     -5.56236    0.42745
  1   207     -5.30853    0.29567
  1   208     -5.20121    0.17982
  1   209     -5.04005    0.05307



Forces in eV/Ang:
  0 Cu    0.01341    0.00841    0.07860
  1 Cu   -0.00993   -0.03852   -0.16703
  2 Cu   -0.00175    0.00673    0.01090
  3 Cu   -0.07396   -0.03988   -0.09872
  4 Cu   -0.06311    0.08616   -0.01291
  5 Cu    0.05058   -0.05924   -0.11447
  6 Cu    0.00606   -0.00144    0.00611
  7 Cu   -0.02514   -0.00100    0.01380
  8 Cu    0.05927   -0.09035    0.00284
  9 Cu   -0.12844    0.09210   -0.07949
 10 Cu   -0.00040    0.00178   -0.00638
 11 Cu    0.01752   -0.01920   -0.00086
 12 Cu    0.07855   -0.00425    0.02160
 13 Cu   -0.00121    0.11492    0.02412
 14 Cu   -0.00511    0.00331    0.01094
 15 Cu   -0.02491    0.04185    0.01829
 16 Cu    0.03923    0.05376    0.04271
 17 Cu    0.03910   -0.01803    0.05661
 18 Cu   -0.00417    0.00649   -0.01551
 19 Cu    0.01768   -0.01155    0.00682
 20 Cu    0.00757    0.01608    0.05318
 21 Cu    0.09831    0.06326   -0.09527
 22 Cu    0.00809   -0.01411    0.00884
 23 Cu   -0.03544    0.01296   -0.01422
 24 Cu   -0.08992   -0.01290    0.01034
 25 Cu    0.01958   -0.03801   -0.03028
 26 Cu    0.01273   -0.00855   -0.01423
 27 Cu   -0.03114    0.04300    0.00284
 28 Cu    0.02689   -0.00026    0.06839
 29 Cu   -0.04884   -0.00234   -0.00928
 30 Cu   -0.00419    0.00182    0.00325
 31 Cu   -0.18444    0.13333    0.13079
 32 Cu   -0.06078   -0.05923    0.05882
 33 Cu    0.00205    0.08191   -0.12604
 34 Cu   -0.01125   -0.02352    0.00683
 35 Cu   -0.06817    0.29098   -0.19124
 36 N    -0.30378   -0.42025    0.71663
 37 O    -0.08349    0.18343   -0.02641
 38 C     0.24096    0.27967   -0.58155
 39 N     0.33635    0.11166    0.07455

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      2.820565    3.166631   17.942985    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440045    2.414146   20.197568    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622966    2.788060   19.091364    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118720    0.629750   17.436864    ( 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  -2.89   +inf  -146.109396    3      1      
iter:   2  19:52:07  -3.74  -2.93  -146.089311    2      1      
iter:   3  19:53:34  -4.25  -3.22  -146.084399    3      1      
iter:   4  19:55:00  -3.88  -3.37  -146.081606    3      1      
iter:   5  19:56:26  -4.41  -3.51  -146.081228    2      1      
iter:   6  19:57:52  -4.83  -3.56  -146.079824    3      1      
iter:   7  19:59:18  -4.90  -3.85  -146.079714    3      1      
iter:   8  20:00:44  -4.93  -3.99  -146.079742    2      1      
iter:   9  20:02:10  -5.69  -4.11  -146.079727    2      1      
iter:  10  20:03:36  -5.17  -4.10  -146.079529    2      1      
iter:  11  20:05:02  -5.32  -4.28  -146.079697    2      1      
iter:  12  20:06:29  -6.04  -4.25  -146.079610    2      1      
iter:  13  20:07:55  -6.91  -4.42  -146.079611    2      1      
iter:  14  20:09:21  -5.97  -4.41  -146.079469    2      1      
iter:  15  20:10:48  -6.26  -4.57  -146.079508    2      1      
iter:  16  20:12:12  -6.97  -4.62  -146.079492    2      1      
iter:  17  20:13:36  -7.43  -4.77  -146.079493    2      1      

Converged after 17 iterations.

Dipole moment: (-0.428716, -4.998473, -0.571359) |e|*Ang

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

Kinetic:       -457.930942
Potential:     +336.674677
External:        +0.000000
XC:             -31.454423
Entropy (-ST):   -0.368491
Local:           +6.815440
--------------------------
Free energy:   -146.263739
Extrapolated:  -146.079493

Fermi level: -5.25644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82069    0.22144
  0   207     -5.70331    0.21970
  0   208     -5.57840    0.21368
  0   209     -5.40235    0.18031

  1   206     -5.57939    0.42752
  1   207     -5.32557    0.29611
  1   208     -5.21645    0.17837
  1   209     -5.05763    0.05354



Forces in eV/Ang:
  0 Cu    0.01338    0.00822    0.07845
  1 Cu   -0.00987   -0.03860   -0.16690
  2 Cu   -0.00084    0.00607    0.00880
  3 Cu    0.01488    0.00889   -0.02283
  4 Cu   -0.06353    0.08615   -0.01302
  5 Cu    0.05060   -0.05921   -0.11483
  6 Cu    0.00666   -0.00079    0.00185
  7 Cu   -0.02292   -0.00266    0.01755
  8 Cu    0.05886   -0.09071    0.00278
  9 Cu   -0.12880    0.09206   -0.07970
 10 Cu    0.00053    0.00276   -0.00935
 11 Cu    0.01250   -0.01911    0.00270
 12 Cu    0.07853   -0.00401    0.02182
 13 Cu   -0.00137    0.11503    0.02448
 14 Cu   -0.00622    0.00231    0.01202
 15 Cu    0.01631    0.02156   -0.00804
 16 Cu    0.03910    0.05356    0.04291
 17 Cu    0.03864   -0.01812    0.05647
 18 Cu   -0.00488    0.00563   -0.01540
 19 Cu    0.00732    0.01002   -0.01752
 20 Cu    0.00792    0.01617    0.05331
 21 Cu    0.09845    0.06300   -0.09511
 22 Cu    0.00693   -0.01400    0.00569
 23 Cu   -0.03290    0.01281   -0.01450
 24 Cu   -0.08982   -0.01303    0.01005
 25 Cu    0.01966   -0.03788   -0.02963
 26 Cu    0.01326   -0.00922   -0.01768
 27 Cu   -0.03292    0.04361    0.00753
 28 Cu    0.02741   -0.00016    0.06780
 29 Cu   -0.04856   -0.00217   -0.00897
 30 Cu   -0.00455    0.00162   -0.00003
 31 Cu   -0.18920    0.14178    0.12946
 32 Cu   -0.06078   -0.05877    0.05857
 33 Cu    0.00231    0.08210   -0.12565
 34 Cu   -0.00969   -0.02140    0.00431
 35 Cu   -0.05123    0.25805   -0.16630
 36 N    -0.00260    0.01363   -0.01785
 37 O     0.00579    0.16275    0.04378
 38 C    -0.00997    0.07566    0.04555
 39 N    -0.01266   -0.01491    0.02888

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      2.820875    3.166944   17.942853    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440189    2.414055   20.197496    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622801    2.788067   19.091309    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118308    0.629584   17.436698    ( 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  -5.30   +inf  -146.079553    2      1      
iter:   2  20:22:42  -6.46  -4.23  -146.079517    2      1      
iter:   3  20:24:08  -6.18  -4.33  -146.079481    2      1      
iter:   4  20:25:34  -6.60  -4.67  -146.079467    2      1      
iter:   5  20:27:01  -6.24  -4.77  -146.079473    2      1      
iter:   6  20:28:27  -7.24  -5.03  -146.079469    2      1      
iter:   7  20:29:52  -7.57  -5.18  -146.079461    2      1      

Converged after 7 iterations.

Dipole moment: (-0.428428, -5.000101, -0.571039) |e|*Ang

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

Kinetic:       -458.121788
Potential:     +336.854244
External:        +0.000000
XC:             -31.432780
Entropy (-ST):   -0.368478
Local:           +6.805102
--------------------------
Free energy:   -146.263700
Extrapolated:  -146.079461

Fermi level: -5.25592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82036    0.22144
  0   207     -5.70287    0.21971
  0   208     -5.57783    0.21368
  0   209     -5.40170    0.18027

  1   206     -5.57884    0.42752
  1   207     -5.32505    0.29611
  1   208     -5.21604    0.17849
  1   209     -5.05703    0.05350



Forces in eV/Ang:
  0 Cu    0.01333    0.00824    0.07913
  1 Cu   -0.00969   -0.03839   -0.16656
  2 Cu   -0.00155    0.00691    0.01024
  3 Cu    0.00514    0.00263   -0.03419
  4 Cu   -0.06347    0.08614   -0.01225
  5 Cu    0.05079   -0.05921   -0.11435
  6 Cu    0.00648   -0.00114    0.00470
  7 Cu   -0.02504   -0.00176    0.01463
  8 Cu    0.05892   -0.09065    0.00356
  9 Cu   -0.12854    0.09216   -0.07942
 10 Cu    0.00042    0.00169   -0.00717
 11 Cu    0.01357   -0.01966    0.00022
 12 Cu    0.07862   -0.00406    0.02256
 13 Cu   -0.00146    0.11507    0.02493
 14 Cu   -0.00570    0.00299    0.01135
 15 Cu    0.01278    0.02406   -0.00532
 16 Cu    0.03918    0.05364    0.04361
 17 Cu    0.03870   -0.01819    0.05707
 18 Cu   -0.00487    0.00616   -0.01498
 19 Cu    0.01139    0.00990   -0.01186
 20 Cu    0.00784    0.01617    0.05411
 21 Cu    0.09833    0.06299   -0.09466
 22 Cu    0.00745   -0.01456    0.00760
 23 Cu   -0.03369    0.01251   -0.01492
 24 Cu   -0.08987   -0.01297    0.01096
 25 Cu    0.01955   -0.03788   -0.02973
 26 Cu    0.01337   -0.00865   -0.01530
 27 Cu   -0.03014    0.04286    0.00485
 28 Cu    0.02729   -0.00019    0.06882
 29 Cu   -0.04880   -0.00235   -0.00858
 30 Cu   -0.00421    0.00174    0.00249
 31 Cu   -0.18818    0.14108    0.13162
 32 Cu   -0.06076   -0.05889    0.05944
 33 Cu    0.00214    0.08193   -0.12547
 34 Cu   -0.01044   -0.02224    0.00679
 35 Cu   -0.05354    0.26276   -0.16763
 36 N    -0.02697   -0.00958    0.01063
 37 O    -0.00003    0.16023    0.05341
 38 C    -0.00551    0.08499    0.02325
 39 N     0.01754   -0.00276    0.02841

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      2.820664    3.166804   17.942905    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440057    2.414146   20.197408    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622892    2.788085   19.091271    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118523    0.629672   17.436704    ( 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  -5.78   +inf  -146.079441    2      1      
iter:   2  20:36:18  -6.87  -4.57  -146.079466    2      1      
iter:   3  20:37:45  -7.44  -4.71  -146.079471    2      1      

Converged after 3 iterations.

Dipole moment: (-0.429317, -4.998489, -0.572177) |e|*Ang

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

Kinetic:       -458.245344
Potential:     +336.964037
External:        +0.000000
XC:             -31.423743
Entropy (-ST):   -0.368553
Local:           +6.809856
--------------------------
Free energy:   -146.263748
Extrapolated:  -146.079471

Fermi level: -5.25770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82198    0.22144
  0   207     -5.70445    0.21970
  0   208     -5.57958    0.21367
  0   209     -5.40302    0.18011

  1   206     -5.58052    0.42750
  1   207     -5.32680    0.29609
  1   208     -5.21798    0.17866
  1   209     -5.05873    0.05346



Forces in eV/Ang:
  0 Cu    0.01327    0.00806    0.07842
  1 Cu   -0.01072   -0.03911   -0.16692
  2 Cu   -0.00118    0.00794    0.00706
  3 Cu    0.00068    0.00170   -0.03683
  4 Cu   -0.06343    0.08587   -0.01276
  5 Cu    0.05015   -0.05929   -0.11484
  6 Cu    0.00682   -0.00132    0.00291
  7 Cu   -0.02643    0.00035    0.01718
  8 Cu    0.05856   -0.09043    0.00305
  9 Cu   -0.12894    0.09182   -0.07984
 10 Cu    0.00142    0.00195   -0.01035
 11 Cu    0.01487   -0.02235    0.00170
 12 Cu    0.07843   -0.00433    0.02187
 13 Cu   -0.00055    0.11464    0.02498
 14 Cu   -0.00506    0.00370    0.01266
 15 Cu    0.01805    0.02820   -0.00127
 16 Cu    0.03878    0.05361    0.04292
 17 Cu    0.03881   -0.01734    0.05694
 18 Cu   -0.00444    0.00578   -0.01565
 19 Cu    0.01770    0.01271   -0.00471
 20 Cu    0.00804    0.01626    0.05370
 21 Cu    0.09909    0.06358   -0.09463
 22 Cu    0.00776   -0.01404    0.00612
 23 Cu   -0.03225    0.01179   -0.01099
 24 Cu   -0.08957   -0.01313    0.01048
 25 Cu    0.01971   -0.03861   -0.03031
 26 Cu    0.01311   -0.00921   -0.01780
 27 Cu   -0.03515    0.04376    0.00744
 28 Cu    0.02774   -0.00005    0.06803
 29 Cu   -0.04848   -0.00224   -0.00870
 30 Cu   -0.00497    0.00081    0.00107
 31 Cu   -0.19240    0.13746    0.13388
 32 Cu   -0.06070   -0.05841    0.05899
 33 Cu    0.00167    0.08263   -0.12534
 34 Cu   -0.01217   -0.02260    0.00387
 35 Cu   -0.05778    0.25810   -0.16734
 36 N    -0.02815   -0.01570    0.00136
 37 O    -0.00311    0.16389    0.05382
 38 C    -0.00555    0.08239    0.02425
 39 N     0.03801    0.00780    0.04627

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      2.819981    3.166488   17.943031    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439700    2.414409   20.196997    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623212    2.788210   19.091060    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119108    0.629961   17.436537    ( 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  20:44:03  -4.46   +inf  -146.081945    2      1      
iter:   2  20:45:29  -5.64  -3.80  -146.080716    2      1      
iter:   3  20:46:55  -5.99  -4.12  -146.080150    2      1      
iter:   4  20:48:21  -5.14  -4.27  -146.079511    2      1      
iter:   5  20:49:47  -5.69  -4.52  -146.079463    2      1      
iter:   6  20:51:14  -6.16  -4.70  -146.079462    2      1      
iter:   7  20:52:40  -6.68  -4.98  -146.079465    2      1      
iter:   8  20:54:06  -7.36  -5.03  -146.079469    2      1      
iter:   9  20:55:31  -7.61  -5.10  -146.079472    2      1      

Converged after 9 iterations.

Dipole moment: (-0.430196, -4.996718, -0.571882) |e|*Ang

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

Kinetic:       -458.103968
Potential:     +336.843580
External:        +0.000000
XC:             -31.447401
Entropy (-ST):   -0.368501
Local:           +6.812568
--------------------------
Free energy:   -146.263722
Extrapolated:  -146.079472

Fermi level: -5.25684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82125    0.22144
  0   207     -5.70373    0.21970
  0   208     -5.57865    0.21367
  0   209     -5.40268    0.18029

  1   206     -5.57974    0.42752
  1   207     -5.32603    0.29617
  1   208     -5.21688    0.17840
  1   209     -5.05799    0.05352



Forces in eV/Ang:
  0 Cu    0.01331    0.00817    0.07969
  1 Cu   -0.01008   -0.03862   -0.16622
  2 Cu   -0.00172    0.00687    0.00939
  3 Cu    0.00914    0.00480   -0.03050
  4 Cu   -0.06347    0.08613   -0.01175
  5 Cu    0.05055   -0.05925   -0.11393
  6 Cu    0.00639   -0.00120    0.00375
  7 Cu   -0.02563   -0.00193    0.01365
  8 Cu    0.05889   -0.09062    0.00420
  9 Cu   -0.12872    0.09202   -0.07890
 10 Cu    0.00013    0.00147   -0.00852
 11 Cu    0.01328   -0.01995   -0.00082
 12 Cu    0.07857   -0.00417    0.02305
 13 Cu   -0.00120    0.11493    0.02553
 14 Cu   -0.00546    0.00297    0.01060
 15 Cu    0.01747    0.02107   -0.00913
 16 Cu    0.03907    0.05363    0.04405
 17 Cu    0.03870   -0.01788    0.05760
 18 Cu   -0.00483    0.00665   -0.01567
 19 Cu    0.01115    0.01311   -0.01436
 20 Cu    0.00778    0.01618    0.05470
 21 Cu    0.09862    0.06312   -0.09405
 22 Cu    0.00800   -0.01461    0.00656
 23 Cu   -0.03459    0.01351   -0.01696
 24 Cu   -0.08976   -0.01298    0.01164
 25 Cu    0.01969   -0.03808   -0.02889
 26 Cu    0.01345   -0.00877   -0.01581
 27 Cu   -0.02989    0.04314    0.00374
 28 Cu    0.02740   -0.00012    0.06925
 29 Cu   -0.04865   -0.00223   -0.00810
 30 Cu   -0.00422    0.00179    0.00195
 31 Cu   -0.18820    0.14160    0.13031
 32 Cu   -0.06069   -0.05877    0.06004
 33 Cu    0.00201    0.08216   -0.12467
 34 Cu   -0.01061   -0.02227    0.00635
 35 Cu   -0.05255    0.26099   -0.16748
 36 N     0.00794    0.01813   -0.04042
 37 O     0.00216    0.15551    0.07442
 38 C    -0.01838    0.07190    0.06093
 39 N     0.00159   -0.01376    0.02808

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      2.820330    3.166652   17.942912    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439881    2.414242   20.197200    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623017    2.788148   19.091164    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118902    0.629825   17.436644    ( 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  20:59:05  -5.59   +inf  -146.079494    2      1      
iter:   2  21:00:31  -6.55  -4.24  -146.079516    2      1      
iter:   3  21:01:58  -6.95  -4.48  -146.079520    2      1      
iter:   4  21:03:24  -6.62  -4.71  -146.079489    2      1      
iter:   5  21:04:51  -6.67  -4.86  -146.079481    2      1      
iter:   6  21:06:16  -6.98  -5.07  -146.079472    2      1      
iter:   7  21:07:42  -7.36  -5.11  -146.079473    2      1      
iter:   8  21:09:06  -7.48  -5.35  -146.079475    2      1      

Converged after 8 iterations.

Dipole moment: (-0.429383, -4.997824, -0.571326) |e|*Ang

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

Kinetic:       -458.088263
Potential:     +336.832008
External:        +0.000000
XC:             -31.442530
Entropy (-ST):   -0.368500
Local:           +6.803560
--------------------------
Free energy:   -146.263725
Extrapolated:  -146.079475

Fermi level: -5.25646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82080    0.22144
  0   207     -5.70334    0.21970
  0   208     -5.57841    0.21368
  0   209     -5.40232    0.18030

  1   206     -5.57940    0.42752
  1   207     -5.32561    0.29613
  1   208     -5.21652    0.17842
  1   209     -5.05761    0.05352



Forces in eV/Ang:
  0 Cu    0.01330    0.00824    0.07830
  1 Cu   -0.00958   -0.03834   -0.16649
  2 Cu   -0.00114    0.00704    0.01015
  3 Cu    0.00935    0.00507   -0.03052
  4 Cu   -0.06353    0.08602   -0.01294
  5 Cu    0.05082   -0.05916   -0.11437
  6 Cu    0.00667   -0.00100    0.00436
  7 Cu   -0.02460   -0.00151    0.01544
  8 Cu    0.05877   -0.09067    0.00282
  9 Cu   -0.12854    0.09211   -0.07937
 10 Cu    0.00090    0.00202   -0.00726
 11 Cu    0.01347   -0.01978    0.00083
 12 Cu    0.07863   -0.00397    0.02190
 13 Cu   -0.00148    0.11515    0.02497
 14 Cu   -0.00587    0.00290    0.01204
 15 Cu    0.01646    0.02307   -0.00682
 16 Cu    0.03921    0.05360    0.04296
 17 Cu    0.03870   -0.01824    0.05704
 18 Cu   -0.00500    0.00576   -0.01475
 19 Cu    0.01144    0.01204   -0.01290
 20 Cu    0.00796    0.01620    0.05343
 21 Cu    0.09832    0.06294   -0.09468
 22 Cu    0.00702   -0.01446    0.00739
 23 Cu   -0.03340    0.01219   -0.01415
 24 Cu   -0.08986   -0.01295    0.01018
 25 Cu    0.01945   -0.03784   -0.02972
 26 Cu    0.01326   -0.00868   -0.01584
 27 Cu   -0.03104    0.04292    0.00578
 28 Cu    0.02733   -0.00018    0.06807
 29 Cu   -0.04886   -0.00237   -0.00848
 30 Cu   -0.00429    0.00146    0.00228
 31 Cu   -0.18919    0.14092    0.13135
 32 Cu   -0.06074   -0.05885    0.05869
 33 Cu    0.00215    0.08187   -0.12544
 34 Cu   -0.01044   -0.02216    0.00650
 35 Cu   -0.05328    0.26124   -0.16737
 36 N    -0.00851    0.00659   -0.02559
 37 O     0.00392    0.15555    0.06876
 38 C    -0.01461    0.07886    0.03919
 39 N     0.00021   -0.01072    0.02968

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      2.822803    3.167650   17.942088    ( 0.0000,  0.0000,  0.0000)
  37 O      2.441429    2.413089   20.198499    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622087    2.788008   19.091709    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117122    0.629030   17.436971    ( 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  -4.11   +inf  -146.081212    3      1      
iter:   2  21:14:06  -4.97  -3.43  -146.079882    2      1      
iter:   3  21:15:32  -5.42  -3.73  -146.079738    2      1      
iter:   4  21:16:59  -5.17  -3.88  -146.079210    3      1      
iter:   5  21:18:25  -5.43  -4.07  -146.079148    2      1      
iter:   6  21:19:52  -5.90  -4.08  -146.079037    2      1      
iter:   7  21:21:18  -6.15  -4.42  -146.079042    2      1      
iter:   8  21:22:44  -6.24  -4.55  -146.079106    2      1      
iter:   9  21:24:10  -6.98  -4.70  -146.079109    2      1      
iter:  10  21:25:35  -6.41  -4.69  -146.079052    2      1      
iter:  11  21:26:59  -6.53  -4.87  -146.079050    2      1      
iter:  12  21:28:24  -7.59  -4.89  -146.079046    2      1      

Converged after 12 iterations.

Dipole moment: (-0.425743, -5.004527, -0.568747) |e|*Ang

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

Kinetic:       -458.293981
Potential:     +336.987924
External:        +0.000000
XC:             -31.385485
Entropy (-ST):   -0.368486
Local:           +6.796738
--------------------------
Free energy:   -146.263289
Extrapolated:  -146.079046

Fermi level: -5.25386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81860    0.22144
  0   207     -5.70096    0.21971
  0   208     -5.57588    0.21369
  0   209     -5.39921    0.18012

  1   206     -5.57671    0.42751
  1   207     -5.32289    0.29601
  1   208     -5.21429    0.17881
  1   209     -5.05480    0.05342



Forces in eV/Ang:
  0 Cu    0.01346    0.00836    0.07750
  1 Cu   -0.00940   -0.03822   -0.16710
  2 Cu   -0.00139    0.00820    0.01036
  3 Cu   -0.00463   -0.00262   -0.04611
  4 Cu   -0.06341    0.08601   -0.01336
  5 Cu    0.05073   -0.05892   -0.11460
  6 Cu    0.00650   -0.00103    0.00558
  7 Cu   -0.02455   -0.00009    0.01134
  8 Cu    0.05882   -0.09058    0.00239
  9 Cu   -0.12828    0.09193   -0.07972
 10 Cu    0.00183    0.00142   -0.00637
 11 Cu    0.01546   -0.01967   -0.00298
 12 Cu    0.07868   -0.00386    0.02135
 13 Cu   -0.00134    0.11516    0.02453
 14 Cu   -0.00527    0.00346    0.01331
 15 Cu    0.00598    0.03040   -0.00180
 16 Cu    0.03935    0.05363    0.04240
 17 Cu    0.03882   -0.01818    0.05655
 18 Cu   -0.00514    0.00577   -0.01421
 19 Cu    0.01558    0.00507   -0.00702
 20 Cu    0.00802    0.01619    0.05318
 21 Cu    0.09816    0.06293   -0.09481
 22 Cu    0.00714   -0.01478    0.00837
 23 Cu   -0.03304    0.01130   -0.01646
 24 Cu   -0.09008   -0.01289    0.00968
 25 Cu    0.01916   -0.03778   -0.03054
 26 Cu    0.01295   -0.00815   -0.01541
 27 Cu   -0.03317    0.04274    0.00138
 28 Cu    0.02709   -0.00032    0.06769
 29 Cu   -0.04891   -0.00245   -0.00878
 30 Cu   -0.00396    0.00083    0.00284
 31 Cu   -0.19038    0.13802    0.12899
 32 Cu   -0.06084   -0.05911    0.05821
 33 Cu    0.00204    0.08158   -0.12598
 34 Cu   -0.01179   -0.02279    0.00639
 35 Cu   -0.05810    0.26359   -0.17279
 36 N    -0.10463   -0.07218    0.14890
 37 O    -0.00748    0.18236   -0.00543
 38 C     0.02765    0.10536   -0.05223
 39 N     0.06767    0.02179    0.03542

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      2.820631    3.166808   17.942841    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440122    2.414075   20.197355    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622942    2.788181   19.091229    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118591    0.629685   17.436578    ( 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  21:33:10  -4.23   +inf  -146.082373    3      1      
iter:   2  21:34:36  -5.09  -3.51  -146.080442    2      1      
iter:   3  21:36:02  -5.56  -3.81  -146.079819    2      1      
iter:   4  21:37:27  -5.01  -4.05  -146.079505    3      1      
iter:   5  21:38:53  -5.42  -4.21  -146.079483    2      1      
iter:   6  21:40:19  -6.13  -4.25  -146.079469    2      1      
iter:   7  21:41:45  -6.37  -4.48  -146.079487    2      1      
iter:   8  21:43:11  -5.97  -4.51  -146.079516    2      1      
iter:   9  21:44:37  -6.48  -4.63  -146.079525    2      1      
iter:  10  21:46:03  -6.64  -4.67  -146.079469    2      1      
iter:  11  21:47:28  -7.07  -4.88  -146.079458    2      1      
iter:  12  21:48:53  -7.29  -4.89  -146.079468    2      1      
iter:  13  21:50:16  -7.46  -4.88  -146.079468    2      1      

Converged after 13 iterations.

Dipole moment: (-0.429014, -4.999102, -0.571023) |e|*Ang

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

Kinetic:       -458.174980
Potential:     +336.898667
External:        +0.000000
XC:             -31.430589
Entropy (-ST):   -0.368483
Local:           +6.811676
--------------------------
Free energy:   -146.263709
Extrapolated:  -146.079468

Fermi level: -5.25638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82084    0.22144
  0   207     -5.70323    0.21970
  0   208     -5.57834    0.21368
  0   209     -5.40228    0.18031

  1   206     -5.57934    0.42753
  1   207     -5.32546    0.29607
  1   208     -5.21645    0.17844
  1   209     -5.05754    0.05353



Forces in eV/Ang:
  0 Cu    0.01325    0.00820    0.07808
  1 Cu   -0.00994   -0.03859   -0.16743
  2 Cu   -0.00098    0.00669    0.00961
  3 Cu    0.00642    0.00386   -0.02950
  4 Cu   -0.06345    0.08602   -0.01339
  5 Cu    0.05069   -0.05931   -0.11530
  6 Cu    0.00674   -0.00104    0.00340
  7 Cu   -0.02458   -0.00193    0.01785
  8 Cu    0.05882   -0.09061    0.00247
  9 Cu   -0.12871    0.09216   -0.08019
 10 Cu    0.00040    0.00218   -0.00845
 11 Cu    0.01320   -0.02008    0.00306
 12 Cu    0.07856   -0.00412    0.02147
 13 Cu   -0.00137    0.11502    0.02409
 14 Cu   -0.00602    0.00278    0.01125
 15 Cu    0.01623    0.02124   -0.00589
 16 Cu    0.03908    0.05361    0.04258
 17 Cu    0.03865   -0.01809    0.05629
 18 Cu   -0.00481    0.00583   -0.01513
 19 Cu    0.00912    0.01141   -0.01404
 20 Cu    0.00789    0.01619    0.05300
 21 Cu    0.09853    0.06310   -0.09561
 22 Cu    0.00719   -0.01423    0.00656
 23 Cu   -0.03433    0.01309   -0.01339
 24 Cu   -0.08972   -0.01300    0.00981
 25 Cu    0.01971   -0.03801   -0.03022
 26 Cu    0.01319   -0.00892   -0.01610
 27 Cu   -0.03095    0.04316    0.00781
 28 Cu    0.02737   -0.00012    0.06760
 29 Cu   -0.04865   -0.00228   -0.00960
 30 Cu   -0.00456    0.00173    0.00174
 31 Cu   -0.18759    0.14159    0.13217
 32 Cu   -0.06072   -0.05875    0.05838
 33 Cu    0.00214    0.08222   -0.12625
 34 Cu   -0.01013   -0.02209    0.00607
 35 Cu   -0.05226    0.26224   -0.16741
 36 N    -0.00907   -0.00006   -0.00310
 37 O     0.00278    0.16013    0.05741
 38 C    -0.00513    0.07806    0.03576
 39 N     0.00692   -0.00855    0.03862

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      2.820487    3.166760   17.942879    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439990    2.414132   20.197274    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623045    2.788189   19.091206    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118635    0.629697   17.436580    ( 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  -5.61   +inf  -146.079862    2      1      
iter:   2  21:55:14  -6.71  -4.02  -146.079514    2      1      
iter:   3  21:56:39  -7.14  -4.32  -146.079458    2      1      
iter:   4  21:58:04  -6.34  -4.44  -146.079468    2      1      
iter:   5  21:59:28  -7.14  -4.99  -146.079463    2      1      
iter:   6  22:00:51  -6.99  -5.04  -146.079476    2      1      
iter:   7  22:02:15  -7.27  -5.11  -146.079488    2      1      
iter:   8  22:03:39  -7.84  -5.27  -146.079472    2      1      

Converged after 8 iterations.

Dipole moment: (-0.429048, -4.998951, -0.571389) |e|*Ang

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

Kinetic:       -458.132514
Potential:     +336.865698
External:        +0.000000
XC:             -31.436279
Entropy (-ST):   -0.368482
Local:           +6.807863
--------------------------
Free energy:   -146.263713
Extrapolated:  -146.079472

Fermi level: -5.25639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82080    0.22144
  0   207     -5.70328    0.21970
  0   208     -5.57829    0.21368
  0   209     -5.40220    0.18027

  1   206     -5.57931    0.42752
  1   207     -5.32554    0.29613
  1   208     -5.21648    0.17845
  1   209     -5.05751    0.05350



Forces in eV/Ang:
  0 Cu    0.01330    0.00821    0.07899
  1 Cu   -0.00987   -0.03849   -0.16659
  2 Cu   -0.00155    0.00683    0.01006
  3 Cu    0.00621    0.00326   -0.03362
  4 Cu   -0.06346    0.08608   -0.01237
  5 Cu    0.05067   -0.05921   -0.11432
  6 Cu    0.00643   -0.00114    0.00440
  7 Cu   -0.02519   -0.00174    0.01416
  8 Cu    0.05886   -0.09063    0.00347
  9 Cu   -0.12861    0.09206   -0.07930
 10 Cu    0.00035    0.00175   -0.00743
 11 Cu    0.01361   -0.01962   -0.00045
 12 Cu    0.07859   -0.00409    0.02245
 13 Cu   -0.00129    0.11502    0.02503
 14 Cu   -0.00572    0.00292    0.01154
 15 Cu    0.01517    0.02307   -0.00708
 16 Cu    0.03912    0.05362    0.04350
 17 Cu    0.03871   -0.01803    0.05712
 18 Cu   -0.00486    0.00624   -0.01516
 19 Cu    0.01186    0.01142   -0.01237
 20 Cu    0.00783    0.01618    0.05401
 21 Cu    0.09849    0.06305   -0.09453
 22 Cu    0.00757   -0.01455    0.00720
 23 Cu   -0.03392    0.01273   -0.01551
 24 Cu   -0.08979   -0.01297    0.01090
 25 Cu    0.01957   -0.03799   -0.02954
 26 Cu    0.01346   -0.00872   -0.01551
 27 Cu   -0.03036    0.04307    0.00443
 28 Cu    0.02735   -0.00015    0.06869
 29 Cu   -0.04873   -0.00231   -0.00846
 30 Cu   -0.00420    0.00178    0.00230
 31 Cu   -0.18867    0.14064    0.13066
 32 Cu   -0.06071   -0.05882    0.05935
 33 Cu    0.00204    0.08205   -0.12530
 34 Cu   -0.01043   -0.02219    0.00666
 35 Cu   -0.05360    0.26193   -0.16795
 36 N    -0.01351    0.00011   -0.00879
 37 O     0.00086    0.16025    0.06043
 38 C    -0.01065    0.07869    0.03775
 39 N     0.01336   -0.00585    0.03215

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      2.820484    3.166753   17.942883    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439990    2.414127   20.197256    ( 0.0000,  0.0000,  0.0000)
  38 C      2.623025    2.788184   19.091200    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118677    0.629697   17.436612    ( 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  22:07:11  -6.54   +inf  -146.079435    2      1      
iter:   2  22:08:36  -7.82  -4.89  -146.079440    2      1      
iter:   3  22:10:02  -7.25  -5.01  -146.079458    2      1      
iter:   4  22:11:27  -7.69  -5.50  -146.079462    2      1      

Converged after 4 iterations.

Dipole moment: (-0.428918, -4.998921, -0.571286) |e|*Ang

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

Kinetic:       -458.069741
Potential:     +336.810308
External:        +0.000000
XC:             -31.442701
Entropy (-ST):   -0.368501
Local:           +6.806922
--------------------------
Free energy:   -146.263713
Extrapolated:  -146.079462

Fermi level: -5.25625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82072    0.22144
  0   207     -5.70317    0.21971
  0   208     -5.57814    0.21368
  0   209     -5.40205    0.18027

  1   206     -5.57916    0.42752
  1   207     -5.32539    0.29612
  1   208     -5.21637    0.17848
  1   209     -5.05737    0.05350



Forces in eV/Ang:
  0 Cu    0.01332    0.00820    0.07914
  1 Cu   -0.00992   -0.03856   -0.16660
  2 Cu   -0.00133    0.00709    0.00946
  3 Cu    0.00600    0.00327   -0.03272
  4 Cu   -0.06347    0.08609   -0.01219
  5 Cu    0.05062   -0.05922   -0.11444
  6 Cu    0.00659   -0.00113    0.00375
  7 Cu   -0.02511   -0.00154    0.01485
  8 Cu    0.05884   -0.09061    0.00365
  9 Cu   -0.12868    0.09206   -0.07944
 10 Cu    0.00054    0.00184   -0.00832
 11 Cu    0.01331   -0.02013    0.00048
 12 Cu    0.07858   -0.00410    0.02259
 13 Cu   -0.00126    0.11499    0.02494
 14 Cu   -0.00562    0.00311    0.01135
 15 Cu    0.01589    0.02301   -0.00664
 16 Cu    0.03910    0.05362    0.04361
 17 Cu    0.03871   -0.01800    0.05701
 18 Cu   -0.00484    0.00602   -0.01510
 19 Cu    0.01162    0.01141   -0.01287
 20 Cu    0.00788    0.01620    0.05420
 21 Cu    0.09851    0.06309   -0.09468
 22 Cu    0.00749   -0.01445    0.00688
 23 Cu   -0.03391    0.01279   -0.01539
 24 Cu   -0.08981   -0.01301    0.01105
 25 Cu    0.01961   -0.03800   -0.02966
 26 Cu    0.01330   -0.00879   -0.01616
 27 Cu   -0.03095    0.04304    0.00499
 28 Cu    0.02738   -0.00016    0.06878
 29 Cu   -0.04870   -0.00229   -0.00862
 30 Cu   -0.00444    0.00150    0.00203
 31 Cu   -0.18880    0.14132    0.13121
 32 Cu   -0.06074   -0.05879    0.05948
 33 Cu    0.00207    0.08208   -0.12536
 34 Cu   -0.01066   -0.02229    0.00605
 35 Cu   -0.05301    0.26133   -0.16797
 36 N    -0.01167    0.00175   -0.01237
 37 O     0.00284    0.15833    0.06213
 38 C    -0.01195    0.07794    0.03800
 39 N     0.01176   -0.00639    0.03413

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      2.820577    3.166789   17.942872    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440071    2.414075   20.197279    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622946    2.788179   19.091217    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118738    0.629689   17.436683    ( 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  -6.28   +inf  -146.079506    2      1      
iter:   2  22:21:54  -7.39  -4.93  -146.079507    2      1      
iter:   3  22:23:20  -7.90  -5.09  -146.079500    2      1      

Converged after 3 iterations.

Dipole moment: (-0.429295, -4.999117, -0.571080) |e|*Ang

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

Kinetic:       -458.257254
Potential:     +336.978966
External:        +0.000000
XC:             -31.422600
Entropy (-ST):   -0.368431
Local:           +6.805604
--------------------------
Free energy:   -146.263715
Extrapolated:  -146.079500

Fermi level: -5.25612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82050    0.22144
  0   207     -5.70294    0.21970
  0   208     -5.57807    0.21368
  0   209     -5.40209    0.18033

  1   206     -5.57909    0.42753
  1   207     -5.32529    0.29616
  1   208     -5.21610    0.17834
  1   209     -5.05726    0.05351



Forces in eV/Ang:
  0 Cu    0.01316    0.00822    0.07905
  1 Cu   -0.00997   -0.03851   -0.16608
  2 Cu   -0.00153    0.00581    0.01049
  3 Cu    0.00933    0.00472   -0.03190
  4 Cu   -0.06344    0.08601   -0.01244
  5 Cu    0.05070   -0.05931   -0.11387
  6 Cu    0.00627   -0.00108    0.00427
  7 Cu   -0.02467   -0.00264    0.01363
  8 Cu    0.05885   -0.09064    0.00339
  9 Cu   -0.12869    0.09209   -0.07869
 10 Cu   -0.00037    0.00209   -0.00699
 11 Cu    0.01321   -0.01866   -0.00079
 12 Cu    0.07854   -0.00412    0.02241
 13 Cu   -0.00132    0.11504    0.02540
 14 Cu   -0.00627    0.00230    0.01129
 15 Cu    0.01429    0.02231   -0.00765
 16 Cu    0.03907    0.05358    0.04344
 17 Cu    0.03867   -0.01807    0.05746
 18 Cu   -0.00483    0.00632   -0.01548
 19 Cu    0.01040    0.01017   -0.01396
 20 Cu    0.00775    0.01614    0.05381
 21 Cu    0.09861    0.06308   -0.09419
 22 Cu    0.00740   -0.01438    0.00692
 23 Cu   -0.03420    0.01300   -0.01614
 24 Cu   -0.08962   -0.01293    0.01082
 25 Cu    0.01969   -0.03803   -0.02876
 26 Cu    0.01376   -0.00891   -0.01524
 27 Cu   -0.02919    0.04314    0.00423
 28 Cu    0.02736   -0.00009    0.06861
 29 Cu   -0.04867   -0.00227   -0.00809
 30 Cu   -0.00402    0.00247    0.00195
 31 Cu   -0.18789    0.14074    0.13026
 32 Cu   -0.06061   -0.05875    0.05926
 33 Cu    0.00205    0.08217   -0.12479
 34 Cu   -0.00938   -0.02174    0.00708
 35 Cu   -0.05249    0.26368   -0.16880
 36 N    -0.01545    0.00070   -0.00556
 37 O     0.00337    0.15768    0.06255
 38 C    -0.01104    0.08015    0.03361
 39 N     0.00787   -0.00985    0.03226

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      2.820589    3.166801   17.942909    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440119    2.414053   20.197326    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622923    2.788181   19.091244    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118744    0.629662   17.436697    ( 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  -5.04   +inf  -146.079663    2      1      
iter:   2  22:36:35  -6.42  -4.26  -146.079534    2      1      
iter:   3  22:38:01  -5.76  -4.37  -146.079401    2      1      
iter:   4  22:39:25  -6.17  -4.71  -146.079438    2      1      
iter:   5  22:40:48  -7.00  -4.92  -146.079438    1      1      
iter:   6  22:42:11  -7.64  -4.93  -146.079435    2      1      

Converged after 6 iterations.

Dipole moment: (-0.428291, -4.999076, -0.571233) |e|*Ang

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

Kinetic:       -457.906709
Potential:     +336.663086
External:        +0.000000
XC:             -31.457775
Entropy (-ST):   -0.368573
Local:           +6.806250
--------------------------
Free energy:   -146.263722
Extrapolated:  -146.079435

Fermi level: -5.25615

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82068    0.22144
  0   207     -5.70318    0.21971
  0   208     -5.57798    0.21367
  0   209     -5.40177    0.18021

  1   206     -5.57899    0.42751
  1   207     -5.32526    0.29610
  1   208     -5.21637    0.17860
  1   209     -5.05724    0.05349



Forces in eV/Ang:
  0 Cu    0.01355    0.00821    0.07923
  1 Cu   -0.00982   -0.03856   -0.16739
  2 Cu   -0.00138    0.00822    0.00875
  3 Cu    0.00522    0.00329   -0.03255
  4 Cu   -0.06346    0.08622   -0.01194
  5 Cu    0.05057   -0.05907   -0.11516
  6 Cu    0.00669   -0.00122    0.00359
  7 Cu   -0.02529   -0.00064    0.01544
  8 Cu    0.05887   -0.09057    0.00390
  9 Cu   -0.12860    0.09202   -0.08033
 10 Cu    0.00133    0.00144   -0.00901
 11 Cu    0.01369   -0.02103    0.00095
 12 Cu    0.07859   -0.00406    0.02279
 13 Cu   -0.00121    0.11495    0.02435
 14 Cu   -0.00498    0.00383    0.01161
 15 Cu    0.01671    0.02427   -0.00574
 16 Cu    0.03916    0.05363    0.04382
 17 Cu    0.03874   -0.01795    0.05640
 18 Cu   -0.00488    0.00592   -0.01485
 19 Cu    0.01292    0.01144   -0.01032
 20 Cu    0.00796    0.01623    0.05464
 21 Cu    0.09837    0.06307   -0.09518
 22 Cu    0.00769   -0.01462    0.00685
 23 Cu   -0.03319    0.01209   -0.01452
 24 Cu   -0.09004   -0.01308    0.01132
 25 Cu    0.01947   -0.03799   -0.03065
 26 Cu    0.01304   -0.00858   -0.01676
 27 Cu   -0.03227    0.04290    0.00520
 28 Cu    0.02734   -0.00023    0.06898
 29 Cu   -0.04875   -0.00232   -0.00920
 30 Cu   -0.00454    0.00070    0.00198
 31 Cu   -0.18989    0.14118    0.13187
 32 Cu   -0.06089   -0.05889    0.05976
 33 Cu    0.00205    0.08194   -0.12605
 34 Cu   -0.01192   -0.02275    0.00522
 35 Cu   -0.05447    0.25933   -0.16693
 36 N    -0.01777   -0.00111   -0.00714
 37 O     0.00121    0.15954    0.06257
 38 C    -0.00781    0.08065    0.03127
 39 N     0.01082   -0.00179    0.03248

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      2.820596    3.166927   17.943319    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440565    2.413858   20.197885    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622851    2.788246   19.091533    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118628    0.629395   17.436599    ( 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  -4.70   +inf  -146.080748    2      1      
iter:   2  22:49:53  -5.95  -4.12  -146.080408    2      1      
iter:   3  22:51:18  -5.33  -4.21  -146.079611    2      1      
iter:   4  22:52:44  -6.16  -4.53  -146.079573    2      1      
iter:   5  22:54:09  -6.78  -4.58  -146.079564    2      1      
iter:   6  22:55:35  -5.99  -4.63  -146.079470    2      1      
iter:   7  22:57:01  -6.54  -5.12  -146.079453    2      1      
iter:   8  22:58:26  -7.04  -5.19  -146.079468    2      1      
iter:   9  22:59:51  -7.44  -5.18  -146.079477    2      1      

Converged after 9 iterations.

Dipole moment: (-0.427837, -5.001472, -0.571894) |e|*Ang

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

Kinetic:       -458.078377
Potential:     +336.815591
External:        +0.000000
XC:             -31.436793
Entropy (-ST):   -0.368482
Local:           +6.804344
--------------------------
Free energy:   -146.263718
Extrapolated:  -146.079477

Fermi level: -5.25715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82158    0.22144
  0   207     -5.70408    0.21971
  0   208     -5.57913    0.21368
  0   209     -5.40308    0.18032

  1   206     -5.58013    0.42753
  1   207     -5.32628    0.29611
  1   208     -5.21718    0.17840
  1   209     -5.05830    0.05352



Forces in eV/Ang:
  0 Cu    0.01312    0.00824    0.07815
  1 Cu   -0.00977   -0.03833   -0.16660
  2 Cu   -0.00125    0.00669    0.01025
  3 Cu    0.00579    0.00321   -0.03318
  4 Cu   -0.06350    0.08587   -0.01321
  5 Cu    0.05087   -0.05927   -0.11443
  6 Cu    0.00669   -0.00106    0.00435
  7 Cu   -0.02494   -0.00188    0.01486
  8 Cu    0.05871   -0.09062    0.00259
  9 Cu   -0.12855    0.09216   -0.07944
 10 Cu    0.00046    0.00207   -0.00733
 11 Cu    0.01280   -0.01971    0.00033
 12 Cu    0.07859   -0.00401    0.02173
 13 Cu   -0.00141    0.11511    0.02477
 14 Cu   -0.00580    0.00308    0.01211
 15 Cu    0.01556    0.02372   -0.00658
 16 Cu    0.03909    0.05356    0.04277
 17 Cu    0.03863   -0.01818    0.05690
 18 Cu   -0.00472    0.00592   -0.01450
 19 Cu    0.01222    0.00955   -0.01103
 20 Cu    0.00797    0.01622    0.05318
 21 Cu    0.09847    0.06299   -0.09478
 22 Cu    0.00730   -0.01447    0.00743
 23 Cu   -0.03334    0.01240   -0.01515
 24 Cu   -0.08963   -0.01296    0.00997
 25 Cu    0.01958   -0.03795   -0.02990
 26 Cu    0.01328   -0.00880   -0.01563
 27 Cu   -0.03025    0.04307    0.00515
 28 Cu    0.02742   -0.00019    0.06789
 29 Cu   -0.04881   -0.00238   -0.00873
 30 Cu   -0.00462    0.00155    0.00290
 31 Cu   -0.18979    0.14142    0.13161
 32 Cu   -0.06071   -0.05866    0.05845
 33 Cu    0.00203    0.08202   -0.12565
 34 Cu   -0.01021   -0.02217    0.00679
 35 Cu   -0.05309    0.26017   -0.16660
 36 N    -0.01799   -0.00291   -0.00969
 37 O     0.00289    0.16596    0.04416
 38 C    -0.00760    0.07406    0.05241
 39 N     0.01180   -0.00005    0.03016

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      2.820597    3.166821   17.942937    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440155    2.414034   20.197363    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622943    2.788201   19.091259    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118733    0.629633   17.436640    ( 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  23:08:48  -5.35   +inf  -146.079455    2      1      
iter:   2  23:10:14  -6.39  -4.44  -146.079477    2      1      
iter:   3  23:11:40  -6.89  -4.53  -146.079480    2      1      
iter:   4  23:13:06  -6.01  -4.59  -146.079456    2      1      
iter:   5  23:14:32  -6.46  -4.85  -146.079472    2      1      
iter:   6  23:15:57  -7.28  -4.92  -146.079469    2      1      
iter:   7  23:17:23  -7.65  -5.11  -146.079465    2      1      

Converged after 7 iterations.

Dipole moment: (-0.428753, -4.999387, -0.571587) |e|*Ang

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

Kinetic:       -458.100631
Potential:     +336.834654
External:        +0.000000
XC:             -31.438909
Entropy (-ST):   -0.368488
Local:           +6.809665
--------------------------
Free energy:   -146.263709
Extrapolated:  -146.079465

Fermi level: -5.25662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82102    0.22144
  0   207     -5.70353    0.21971
  0   208     -5.57857    0.21368
  0   209     -5.40244    0.18028

  1   206     -5.57954    0.42752
  1   207     -5.32577    0.29613
  1   208     -5.21669    0.17844
  1   209     -5.05772    0.05350



Forces in eV/Ang:
  0 Cu    0.01323    0.00822    0.07879
  1 Cu   -0.00985   -0.03845   -0.16657
  2 Cu   -0.00138    0.00686    0.01032
  3 Cu    0.00739    0.00412   -0.03366
  4 Cu   -0.06348    0.08600   -0.01253
  5 Cu    0.05068   -0.05923   -0.11432
  6 Cu    0.00654   -0.00102    0.00448
  7 Cu   -0.02480   -0.00187    0.01315
  8 Cu    0.05880   -0.09062    0.00334
  9 Cu   -0.12858    0.09208   -0.07927
 10 Cu    0.00048    0.00184   -0.00728
 11 Cu    0.01347   -0.01964   -0.00117
 12 Cu    0.07862   -0.00406    0.02232
 13 Cu   -0.00131    0.11506    0.02497
 14 Cu   -0.00580    0.00270    0.01148
 15 Cu    0.01519    0.02268   -0.00844
 16 Cu    0.03913    0.05361    0.04334
 17 Cu    0.03871   -0.01807    0.05705
 18 Cu   -0.00506    0.00624   -0.01520
 19 Cu    0.01248    0.01063   -0.01254
 20 Cu    0.00788    0.01619    0.05386
 21 Cu    0.09847    0.06306   -0.09464
 22 Cu    0.00738   -0.01457    0.00736
 23 Cu   -0.03431    0.01304   -0.01685
 24 Cu   -0.08976   -0.01293    0.01075
 25 Cu    0.01957   -0.03795   -0.02965
 26 Cu    0.01344   -0.00876   -0.01559
 27 Cu   -0.03038    0.04290    0.00324
 28 Cu    0.02735   -0.00019    0.06855
 29 Cu   -0.04875   -0.00235   -0.00854
 30 Cu   -0.00413    0.00182    0.00228
 31 Cu   -0.18975    0.14189    0.13078
 32 Cu   -0.06070   -0.05879    0.05919
 33 Cu    0.00202    0.08202   -0.12537
 34 Cu   -0.01038   -0.02213    0.00685
 35 Cu   -0.05289    0.26048   -0.16792
 36 N    -0.01108   -0.00336   -0.01886
 37 O    -0.00543    0.16415    0.04396
 38 C    -0.01174    0.06983    0.04970
 39 N     0.00963   -0.00077    0.02789

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      2.820670    3.166614   17.942354    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439388    2.414379   20.196620    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622984    2.788049   19.090939    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118667    0.630026   17.436510    ( 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  -5.17   +inf  -146.079582    2      1      
iter:   2  23:25:05  -6.13  -4.28  -146.079486    2      1      
iter:   3  23:26:31  -6.60  -4.48  -146.079423    2      1      
iter:   4  23:27:57  -6.05  -4.65  -146.079451    2      1      
iter:   5  23:29:23  -6.79  -4.87  -146.079451    2      1      
iter:   6  23:30:49  -7.66  -4.85  -146.079442    2      1      

Converged after 6 iterations.

Dipole moment: (-0.430190, -4.996215, -0.570746) |e|*Ang

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

Kinetic:       -458.049527
Potential:     +336.791227
External:        +0.000000
XC:             -31.449916
Entropy (-ST):   -0.368474
Local:           +6.813011
--------------------------
Free energy:   -146.263679
Extrapolated:  -146.079442

Fermi level: -5.25533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81955    0.22144
  0   207     -5.70221    0.21970
  0   208     -5.57735    0.21369
  0   209     -5.40102    0.18024

  1   206     -5.57824    0.42752
  1   207     -5.32451    0.29617
  1   208     -5.21540    0.17844
  1   209     -5.05644    0.05350



Forces in eV/Ang:
  0 Cu    0.01319    0.00821    0.07949
  1 Cu   -0.00980   -0.03849   -0.16598
  2 Cu   -0.00122    0.00649    0.01018
  3 Cu    0.00888    0.00472   -0.03289
  4 Cu   -0.06352    0.08599   -0.01183
  5 Cu    0.05072   -0.05923   -0.11372
  6 Cu    0.00639   -0.00076    0.00420
  7 Cu   -0.02431   -0.00243    0.01320
  8 Cu    0.05879   -0.09065    0.00406
  9 Cu   -0.12860    0.09213   -0.07866
 10 Cu    0.00041    0.00189   -0.00729
 11 Cu    0.01278   -0.01965   -0.00175
 12 Cu    0.07863   -0.00406    0.02306
 13 Cu   -0.00142    0.11498    0.02555
 14 Cu   -0.00579    0.00245    0.01131
 15 Cu    0.01393    0.02334   -0.00870
 16 Cu    0.03913    0.05359    0.04404
 17 Cu    0.03871   -0.01811    0.05765
 18 Cu   -0.00488    0.00654   -0.01550
 19 Cu    0.01258    0.01238   -0.01472
 20 Cu    0.00788    0.01620    0.05456
 21 Cu    0.09842    0.06306   -0.09403
 22 Cu    0.00724   -0.01447    0.00728
 23 Cu   -0.03419    0.01346   -0.01753
 24 Cu   -0.08973   -0.01294    0.01142
 25 Cu    0.01962   -0.03798   -0.02913
 26 Cu    0.01329   -0.00886   -0.01607
 27 Cu   -0.03015    0.04274    0.00296
 28 Cu    0.02740   -0.00021    0.06925
 29 Cu   -0.04877   -0.00227   -0.00796
 30 Cu   -0.00420    0.00201    0.00214
 31 Cu   -0.18965    0.14195    0.12984
 32 Cu   -0.06069   -0.05873    0.05985
 33 Cu    0.00210    0.08201   -0.12478
 34 Cu   -0.01012   -0.02217    0.00660
 35 Cu   -0.05241    0.26175   -0.17001
 36 N    -0.01104   -0.00812   -0.01306
 37 O    -0.01371    0.15652    0.06660
 38 C    -0.01374    0.07985    0.01257
 39 N     0.00434   -0.00629    0.02349

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      2.820699    3.166650   17.942592    ( 0.0000,  0.0000,  0.0000)
  37 O      2.439671    2.414253   20.196953    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622960    2.788112   19.091067    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118626    0.629806   17.436489    ( 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  23:38:37  -5.39   +inf  -146.079442    2      1      
iter:   2  23:40:03  -6.42  -3.99  -146.079450    2      1      
iter:   3  23:41:29  -6.83  -4.39  -146.079487    2      1      
iter:   4  23:42:54  -5.75  -4.55  -146.079471    2      1      
iter:   5  23:44:20  -6.66  -4.90  -146.079478    2      1      
iter:   6  23:45:45  -6.91  -4.93  -146.079456    2      1      
iter:   7  23:47:11  -7.32  -5.10  -146.079445    2      1      
iter:   8  23:48:36  -7.37  -5.12  -146.079446    2      1      
iter:   9  23:50:01  -7.84  -5.28  -146.079447    2      1      

Converged after 9 iterations.

Dipole moment: (-0.429555, -4.998025, -0.570392) |e|*Ang

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

Kinetic:       -458.093793
Potential:     +336.834390
External:        +0.000000
XC:             -31.440903
Entropy (-ST):   -0.368497
Local:           +6.805108
--------------------------
Free energy:   -146.263696
Extrapolated:  -146.079447

Fermi level: -5.25505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81946    0.22144
  0   207     -5.70195    0.21970
  0   208     -5.57689    0.21367
  0   209     -5.40070    0.18022

  1   206     -5.57791    0.42751
  1   207     -5.32422    0.29615
  1   208     -5.21520    0.17852
  1   209     -5.05613    0.05349



Forces in eV/Ang:
  0 Cu    0.01343    0.00814    0.08016
  1 Cu   -0.01005   -0.03869   -0.16633
  2 Cu   -0.00174    0.00717    0.00917
  3 Cu    0.00453    0.00309   -0.03384
  4 Cu   -0.06349    0.08624   -0.01113
  5 Cu    0.05045   -0.05917   -0.11416
  6 Cu    0.00641   -0.00142    0.00360
  7 Cu   -0.02510   -0.00144    0.01519
  8 Cu    0.05892   -0.09062    0.00461
  9 Cu   -0.12871    0.09197   -0.07921
 10 Cu    0.00036    0.00170   -0.00870
 11 Cu    0.01336   -0.02072    0.00028
 12 Cu    0.07855   -0.00420    0.02350
 13 Cu   -0.00107    0.11489    0.02535
 14 Cu   -0.00550    0.00347    0.01152
 15 Cu    0.01641    0.02387   -0.00641
 16 Cu    0.03906    0.05366    0.04452
 17 Cu    0.03879   -0.01786    0.05736
 18 Cu   -0.00466    0.00596   -0.01518
 19 Cu    0.01178    0.01283   -0.01273
 20 Cu    0.00781    0.01618    0.05517
 21 Cu    0.09855    0.06319   -0.09426
 22 Cu    0.00784   -0.01444    0.00647
 23 Cu   -0.03311    0.01178   -0.01455
 24 Cu   -0.08986   -0.01306    0.01208
 25 Cu    0.01954   -0.03808   -0.02928
 26 Cu    0.01351   -0.00872   -0.01637
 27 Cu   -0.03108    0.04337    0.00520
 28 Cu    0.02744   -0.00010    0.06973
 29 Cu   -0.04864   -0.00227   -0.00813
 30 Cu   -0.00437    0.00141    0.00195
 31 Cu   -0.18846    0.14044    0.13081
 32 Cu   -0.06075   -0.05879    0.06049
 33 Cu    0.00205    0.08212   -0.12493
 34 Cu   -0.01089   -0.02220    0.00552
 35 Cu   -0.05411    0.26203   -0.16900
 36 N    -0.02250   -0.00077    0.00805
 37 O     0.00427    0.15158    0.08464
 38 C    -0.00544    0.09215    0.00316
 39 N     0.01408   -0.00816    0.03798

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      2.821418    3.171048   17.961105    ( 0.0000,  0.0000,  0.0000)
  37 O      2.462219    2.403941   20.221736    ( 0.0000,  0.0000,  0.0000)
  38 C      2.621780    2.793306   19.100679    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117856    0.614139   17.436919    ( 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  -2.20   +inf  -146.135666    3      1      
iter:   2  23:54:58  -3.15  -2.78  -146.107812    3      1      
iter:   3  23:56:24  -3.72  -3.00  -146.095110    3      1      
iter:   4  23:57:49  -3.29  -3.11  -146.068474    4      1      
iter:   5  23:59:15  -3.97  -3.23  -146.067613    3      1      
iter:   6  00:00:40  -4.48  -3.24  -146.065254    3      1      
iter:   7  00:02:05  -4.28  -3.46  -146.063414    3      1      
iter:   8  00:03:30  -4.36  -3.54  -146.063505    2      1      
iter:   9  00:04:55  -4.46  -3.70  -146.064196    2      1      
iter:  10  00:06:21  -4.79  -3.73  -146.062213    3      1      
iter:  11  00:07:46  -4.95  -3.87  -146.062075    2      1      
iter:  12  00:09:12  -5.25  -3.90  -146.062105    2      1      
iter:  13  00:10:38  -5.11  -4.01  -146.062239    2      1      
iter:  14  00:12:03  -5.71  -4.16  -146.062027    2      1      
iter:  15  00:13:29  -6.36  -4.29  -146.062006    2      1      
iter:  16  00:14:54  -6.06  -4.32  -146.061954    2      1      
iter:  17  00:16:20  -6.56  -4.43  -146.061952    2      1      
iter:  18  00:17:46  -6.58  -4.49  -146.061957    2      1      
iter:  19  00:19:11  -7.19  -4.42  -146.061954    2      1      
iter:  20  00:20:37  -6.33  -4.44  -146.061962    2      1      
iter:  21  00:22:02  -7.13  -4.75  -146.061965    2      1      
iter:  22  00:23:28  -7.42  -4.76  -146.061963    2      1      

Converged after 22 iterations.

Dipole moment: (-0.365271, -5.126223, -0.625719) |e|*Ang

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

Kinetic:       -459.319180
Potential:     +337.827079
External:        +0.000000
XC:             -31.183184
Entropy (-ST):   -0.368220
Local:           +6.797433
--------------------------
Free energy:   -146.246073
Extrapolated:  -146.061963

Fermi level: -5.31632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.88472    0.22147
  0   207     -5.76380    0.21972
  0   208     -5.63662    0.21354
  0   209     -5.46557    0.18143

  1   206     -5.64034    0.42770
  1   207     -5.38500    0.29567
  1   208     -5.27555    0.17754
  1   209     -5.11743    0.05350



Forces in eV/Ang:
  0 Cu    0.01341    0.00808    0.08016
  1 Cu   -0.00974   -0.03789   -0.16628
  2 Cu   -0.00250    0.00647    0.01045
  3 Cu   -0.06252   -0.02181   -0.07884
  4 Cu   -0.06363    0.08642   -0.01183
  5 Cu    0.05155   -0.05928   -0.11386
  6 Cu    0.00755   -0.00307    0.00357
  7 Cu   -0.02865    0.00083    0.01777
  8 Cu    0.05873   -0.09087    0.00362
  9 Cu   -0.12838    0.09252   -0.07927
 10 Cu    0.00050    0.00367   -0.00976
 11 Cu    0.01442   -0.01853    0.01039
 12 Cu    0.07847   -0.00424    0.02309
 13 Cu   -0.00132    0.11556    0.02530
 14 Cu   -0.00472    0.00450    0.01308
 15 Cu    0.05081    0.01252   -0.02033
 16 Cu    0.03888    0.05381    0.04376
 17 Cu    0.03846   -0.01795    0.05751
 18 Cu   -0.00415    0.00471   -0.01213
 19 Cu    0.01394   -0.07068    0.03959
 20 Cu    0.00800    0.01621    0.05450
 21 Cu    0.09868    0.06263   -0.09467
 22 Cu    0.00888   -0.01366    0.00792
 23 Cu   -0.03171    0.00990   -0.01023
 24 Cu   -0.08982   -0.01319    0.01173
 25 Cu    0.01961   -0.03796   -0.02937
 26 Cu    0.01369   -0.00937   -0.01548
 27 Cu   -0.03173    0.04437    0.00957
 28 Cu    0.02761    0.00040    0.06882
 29 Cu   -0.04927   -0.00266   -0.00802
 30 Cu   -0.00600   -0.00100    0.00355
 31 Cu   -0.20477    0.15188    0.14352
 32 Cu   -0.06072   -0.05885    0.05955
 33 Cu    0.00173    0.08215   -0.12485
 34 Cu   -0.01268   -0.02161    0.00536
 35 Cu   -0.04779    0.20058   -0.11213
 36 N     0.04395    0.13331   -0.61303
 37 O     0.12828    0.50952   -1.11665
 38 C    -0.08844   -0.54595    1.67713
 39 N     0.12420    0.35474    0.00537

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      2.820638    3.167018   17.942889    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440319    2.414177   20.197151    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622998    2.788322   19.090947    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118276    0.629529   17.435618    ( 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  -2.24   +inf  -146.173765    4      1      
iter:   2  00:35:18  -3.19  -2.73  -146.129152    3      1      
iter:   3  00:36:44  -3.74  -2.98  -146.112326    3      1      
iter:   4  00:38:09  -3.28  -3.10  -146.087766    3      1      
iter:   5  00:39:35  -3.88  -3.18  -146.085430    3      1      
iter:   6  00:41:00  -4.39  -3.23  -146.082015    3      1      
iter:   7  00:42:26  -4.45  -3.50  -146.080620    3      1      
iter:   8  00:43:51  -4.26  -3.63  -146.080648    2      1      
iter:   9  00:45:17  -4.83  -3.71  -146.080565    2      1      
iter:  10  00:46:42  -4.71  -3.69  -146.079563    3      1      
iter:  11  00:48:08  -5.06  -3.91  -146.079726    2      1      
iter:  12  00:49:34  -5.63  -3.91  -146.079601    2      1      
iter:  13  00:50:59  -5.58  -3.97  -146.079692    2      1      
iter:  14  00:52:24  -5.71  -4.03  -146.079471    2      1      
iter:  15  00:53:50  -5.89  -4.29  -146.079440    2      1      
iter:  16  00:55:15  -6.37  -4.36  -146.079426    2      1      
iter:  17  00:56:40  -6.04  -4.42  -146.079423    2      1      
iter:  18  00:58:06  -6.64  -4.58  -146.079446    2      1      
iter:  19  00:59:31  -7.27  -4.59  -146.079453    2      1      
iter:  20  01:00:56  -6.76  -4.61  -146.079453    2      1      
iter:  21  01:02:22  -7.42  -4.69  -146.079448    2      1      

Converged after 21 iterations.

Dipole moment: (-0.428954, -5.000203, -0.571604) |e|*Ang

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

Kinetic:       -458.337753
Potential:     +337.048608
External:        +0.000000
XC:             -31.423209
Entropy (-ST):   -0.368430
Local:           +6.817121
--------------------------
Free energy:   -146.263663
Extrapolated:  -146.079448

Fermi level: -5.25636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82116    0.22144
  0   207     -5.70337    0.21971
  0   208     -5.57819    0.21367
  0   209     -5.40218    0.18028

  1   206     -5.57931    0.42753
  1   207     -5.32545    0.29608
  1   208     -5.21654    0.17855
  1   209     -5.05742    0.05348



Forces in eV/Ang:
  0 Cu    0.01328    0.00819    0.07894
  1 Cu   -0.00990   -0.03866   -0.16605
  2 Cu   -0.00329    0.00624    0.01032
  3 Cu   -0.00525   -0.00241   -0.04266
  4 Cu   -0.06347    0.08617   -0.01231
  5 Cu    0.05043   -0.05909   -0.11359
  6 Cu    0.00595   -0.00017    0.00551
  7 Cu   -0.02527   -0.00194    0.01255
  8 Cu    0.05886   -0.09071    0.00356
  9 Cu   -0.12850    0.09203   -0.07807
 10 Cu    0.00080    0.00042   -0.00700
 11 Cu    0.01354   -0.02087   -0.00317
 12 Cu    0.07865   -0.00407    0.02236
 13 Cu   -0.00116    0.11481    0.02593
 14 Cu   -0.00491    0.00159    0.01158
 15 Cu    0.01930    0.02071   -0.01075
 16 Cu    0.03916    0.05371    0.04346
 17 Cu    0.03885   -0.01787    0.05722
 18 Cu   -0.00588    0.00846   -0.01515
 19 Cu    0.01261    0.01529   -0.01542
 20 Cu    0.00782    0.01612    0.05412
 21 Cu    0.09841    0.06323   -0.09346
 22 Cu    0.00794   -0.01525    0.00878
 23 Cu   -0.03512    0.01462   -0.01811
 24 Cu   -0.08982   -0.01293    0.01109
 25 Cu    0.01947   -0.03804   -0.02849
 26 Cu    0.01461   -0.00951   -0.01517
 27 Cu   -0.03021    0.04219    0.00175
 28 Cu    0.02731   -0.00013    0.06885
 29 Cu   -0.04869   -0.00227   -0.00757
 30 Cu   -0.00281    0.00274    0.00351
 31 Cu   -0.18903    0.14254    0.12999
 32 Cu   -0.06068   -0.05891    0.05949
 33 Cu    0.00200    0.08199   -0.12420
 34 Cu   -0.01126   -0.02128    0.00774
 35 Cu   -0.05283    0.26209   -0.17032
 36 N    -0.01020   -0.00681   -0.02378
 37 O    -0.01255    0.16647    0.03519
 38 C    -0.01422    0.06417    0.07058
 39 N     0.03079    0.01207    0.05917

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      2.820579    3.166931   17.943013    ( 0.0000,  0.0000,  0.0000)
  37 O      2.440288    2.414167   20.197116    ( 0.0000,  0.0000,  0.0000)
  38 C      2.622985    2.788324   19.091075    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118682    0.629654   17.435638    ( 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  01:15:42  -5.23   +inf  -146.079753    3      1      
iter:   2  01:17:08  -6.54  -3.91  -146.079628    2      1      
iter:   3  01:18:33  -6.23  -4.08  -146.079498    2      1      
iter:   4  01:19:59  -6.22  -4.37  -146.079418    2      1      
iter:   5  01:21:25  -6.39  -4.59  -146.079419    2      1      
iter:   6  01:22:51  -6.76  -4.98  -146.079430    2      1      
iter:   7  01:24:17  -7.59  -5.28  -146.079431    2      1      

Converged after 7 iterations.

Dipole moment: (-0.429438, -4.999067, -0.571502) |e|*Ang

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

Kinetic:       -458.016919
Potential:     +336.767450
External:        +0.000000
XC:             -31.454601
Entropy (-ST):   -0.368482
Local:           +6.808880
--------------------------
Free energy:   -146.263672
Extrapolated:  -146.079431

Fermi level: -5.25642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82099    0.22144
  0   207     -5.70333    0.21970
  0   208     -5.57838    0.21368
  0   209     -5.40230    0.18030

  1   206     -5.57938    0.42753
  1   207     -5.32551    0.29607
  1   208     -5.21651    0.17846
  1   209     -5.05759    0.05353


