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

User:   hao@node065.cluster
Date:   Fri Jun  4 23:24:16 2021
Arch:   x86_64
Pid:    32649
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  40

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for N as LCAO basis

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for C as LCAO basis

Reference energy: -1627016.293425

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 84.54 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                 
             Cu    Cu    CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823630    3.121011   17.982613    ( 0.0000,  0.0000,  0.0000)
  37 O      2.248534    1.768208   19.903099    ( 0.0000,  0.0000,  0.0000)
  38 C      2.532422    2.427361   18.959659    ( 0.0000,  0.0000,  0.0000)
  39 N      1.116256    0.624782   17.431520    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -179.233946    3      1      
iter:   2  23:28:10  -0.33  -1.21  -175.059352    35     1      
iter:   3  23:29:50  -0.84  -1.22  -158.964279    34     1      
iter:   4  23:31:32  -0.64  -1.34  -148.442837    35     1      
iter:   5  23:33:13  -1.68  -1.54  -150.215097    32     1      
iter:   6  23:34:54  -1.31  -1.52  -147.394672    4      1      
iter:   7  23:36:36  -1.19  -1.68  -146.695852    4      1      
iter:   8  23:38:17  -1.69  -1.89  -146.595798    33     1      
iter:   9  23:39:58  -1.84  -1.89  -146.493531    4      1      
iter:  10  23:41:39  -2.47  -2.14  -146.568318    3      1      
iter:  11  23:43:21  -2.19  -2.16  -145.965533    3      1      
iter:  12  23:45:02  -2.42  -2.35  -145.951249    3      1      
iter:  13  23:46:42  -2.46  -2.46  -146.061486    3      1      
iter:  14  23:48:24  -2.64  -2.53  -145.988448    4      1      
iter:  15  23:50:05  -3.06  -2.79  -145.902865    3      1      
iter:  16  23:51:46  -3.89  -2.79  -145.892728    3      1      
iter:  17  23:53:26  -3.18  -2.82  -145.873790    3      1      
iter:  18  23:55:07  -3.15  -2.99  -145.869788    3      1      
iter:  19  23:56:49  -4.15  -3.17  -145.865281    2      1      
iter:  20  23:58:30  -4.88  -3.23  -145.864499    2      1      
iter:  21  00:00:11  -3.77  -3.23  -145.861896    3      1      
iter:  22  00:01:51  -4.30  -3.44  -145.861330    2      1      
iter:  23  00:03:32  -5.19  -3.50  -145.860617    2      1      
iter:  24  00:05:14  -5.33  -3.56  -145.860028    2      1      
iter:  25  00:06:55  -5.55  -3.59  -145.859669    2      1      
iter:  26  00:08:35  -4.91  -3.60  -145.859354    2      1      
iter:  27  00:10:15  -5.08  -3.65  -145.859602    2      1      
iter:  28  00:11:55  -4.85  -3.69  -145.859703    3      1      
iter:  29  00:13:35  -5.59  -4.12  -145.859752    2      1      
iter:  30  00:15:14  -6.17  -4.16  -145.859517    2      1      
iter:  31  00:16:54  -6.16  -4.13  -145.859424    2      1      
iter:  32  00:18:33  -6.94  -4.12  -145.859462    2      1      
iter:  33  00:20:13  -7.04  -4.11  -145.859417    2      1      
iter:  34  00:21:53  -7.63  -4.13  -145.859421    2      1      

Converged after 34 iterations.

Dipole moment: (-0.406593, -5.014674, -0.538699) |e|*Ang

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

Kinetic:       -457.605687
Potential:     +336.326626
External:        +0.000000
XC:             -31.248583
Entropy (-ST):   -0.368500
Local:           +6.852474
--------------------------
Free energy:   -146.043671
Extrapolated:  -145.859421

Fermi level: -5.22619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79434    0.22147
  0   207     -5.65307    0.21915
  0   208     -5.54354    0.21329
  0   209     -5.36704    0.17856

  1   206     -5.54682    0.42714
  1   207     -5.29595    0.29673
  1   208     -5.18578    0.17793
  1   209     -5.02860    0.05412



Forces in eV/Ang:
  0 Cu    0.01346    0.00817    0.07207
  1 Cu   -0.00910   -0.03776   -0.17677
  2 Cu   -0.00755    0.00534    0.02327
  3 Cu   -0.07113   -0.04091   -0.08872
  4 Cu   -0.06335    0.08565   -0.02146
  5 Cu    0.05207   -0.06246   -0.12016
  6 Cu    0.00511   -0.00160    0.01393
  7 Cu   -0.02442   -0.00340    0.00526
  8 Cu    0.05967   -0.09004   -0.00388
  9 Cu   -0.13096    0.09373   -0.08639
 10 Cu    0.00524    0.00247    0.00125
 11 Cu    0.00609   -0.02045    0.00058
 12 Cu    0.07960   -0.00427    0.01572
 13 Cu   -0.00418    0.11658    0.01668
 14 Cu   -0.00342   -0.00251    0.01551
 15 Cu    0.05221   -0.01778   -0.06209
 16 Cu    0.03866    0.05351    0.03523
 17 Cu    0.03876   -0.01858    0.05056
 18 Cu   -0.00651    0.01472   -0.00149
 19 Cu   -0.01037    0.05157   -0.12081
 20 Cu    0.00701    0.01633    0.04607
 21 Cu    0.09908    0.06060   -0.09673
 22 Cu    0.01065   -0.01477    0.02249
 23 Cu   -0.01946    0.01091   -0.01245
 24 Cu   -0.09107   -0.01189    0.00354
 25 Cu    0.02254   -0.03523   -0.03861
 26 Cu    0.01752   -0.01052   -0.00884
 27 Cu   -0.02688    0.03208    0.00284
 28 Cu    0.02761   -0.00197    0.06011
 29 Cu   -0.04949   -0.00198   -0.01258
 30 Cu   -0.00161    0.00050    0.01958
 31 Cu   -0.18313    0.16691    0.11577
 32 Cu   -0.06062   -0.05850    0.05313
 33 Cu    0.00428    0.08081   -0.12976
 34 Cu   -0.01656   -0.01479    0.01124
 35 Cu   -0.03639    0.02424    0.06179
 36 N    -0.09121    0.28099    0.08641
 37 O     0.17646    0.26558   -0.09662
 38 C     0.06488    0.27066    0.07004
 39 N     0.02807    0.02397    0.03444

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823237    3.120356   17.983619    ( 0.0000,  0.0000,  0.0000)
  37 O      2.249135    1.769028   19.901669    ( 0.0000,  0.0000,  0.0000)
  38 C      2.532543    2.427143   18.960316    ( 0.0000,  0.0000,  0.0000)
  39 N      1.116834    0.624165   17.432239    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:09:31  -3.63   +inf  -145.874943    3      1      
iter:   2  01:11:13  -4.89  -3.32  -145.867912    3      1      
iter:   3  01:12:53  -4.81  -3.52  -145.862001    3      1      
iter:   4  01:14:33  -4.64  -3.76  -145.859997    3      1      
iter:   5  01:16:13  -4.90  -3.74  -145.859542    2      1      
iter:   6  01:17:53  -4.99  -3.87  -145.859434    2      1      
iter:   7  01:19:33  -5.48  -4.12  -145.859349    2      1      
iter:   8  01:21:13  -6.30  -4.45  -145.859311    2      1      
iter:   9  01:22:53  -6.59  -4.46  -145.859299    2      1      
iter:  10  01:24:32  -6.14  -4.60  -145.859325    2      1      
iter:  11  01:26:10  -7.00  -4.71  -145.859318    2      1      
iter:  12  01:27:47  -6.76  -4.76  -145.859294    2      1      
iter:  13  01:29:23  -6.82  -4.90  -145.859292    2      1      
iter:  14  01:30:58  -7.34  -5.04  -145.859301    2      1      
iter:  15  01:32:32  -7.75  -5.15  -145.859308    2      1      

Converged after 15 iterations.

Dipole moment: (-0.402706, -5.021172, -0.536352) |e|*Ang

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

Kinetic:       -458.635760
Potential:     +337.371702
External:        +0.000000
XC:             -31.259581
Entropy (-ST):   -0.368527
Local:           +6.848595
--------------------------
Free energy:   -146.043572
Extrapolated:  -145.859308

Fermi level: -5.21946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78735    0.22147
  0   207     -5.64658    0.21916
  0   208     -5.53757    0.21336
  0   209     -5.36103    0.17882

  1   206     -5.54017    0.42716
  1   207     -5.28936    0.29688
  1   208     -5.17882    0.17768
  1   209     -5.02181    0.05409



Forces in eV/Ang:
  0 Cu    0.01340    0.00828    0.07895
  1 Cu   -0.00963   -0.03781   -0.16743
  2 Cu    0.00057    0.00447    0.01342
  3 Cu   -0.05820   -0.03675   -0.07345
  4 Cu   -0.06318    0.08561   -0.01448
  5 Cu    0.05125   -0.06135   -0.11338
  6 Cu    0.00543   -0.00077    0.00156
  7 Cu   -0.02492    0.00188    0.00966
  8 Cu    0.05941   -0.09003    0.00334
  9 Cu   -0.12863    0.09326   -0.07851
 10 Cu    0.00245    0.00618   -0.00922
 11 Cu    0.00602   -0.02292    0.00440
 12 Cu    0.07921   -0.00382    0.02273
 13 Cu   -0.00216    0.11517    0.02393
 14 Cu   -0.00654    0.00075    0.00995
 15 Cu    0.04818   -0.02041   -0.06402
 16 Cu    0.03885    0.05357    0.04165
 17 Cu    0.03884   -0.01702    0.05753
 18 Cu   -0.00144    0.00484   -0.00570
 19 Cu   -0.01347    0.04158   -0.12467
 20 Cu    0.00719    0.01602    0.05302
 21 Cu    0.09881    0.06150   -0.09026
 22 Cu    0.00538   -0.01012    0.00757
 23 Cu   -0.02066    0.00844   -0.00749
 24 Cu   -0.09068   -0.01197    0.01098
 25 Cu    0.02091   -0.03558   -0.03042
 26 Cu    0.01307   -0.01092   -0.01734
 27 Cu   -0.02705    0.03045    0.00812
 28 Cu    0.02713   -0.00173    0.06735
 29 Cu   -0.04881   -0.00293   -0.00731
 30 Cu   -0.00732    0.00123    0.01600
 31 Cu   -0.18180    0.17140    0.11077
 32 Cu   -0.06074   -0.05866    0.05982
 33 Cu    0.00244    0.08061   -0.12349
 34 Cu   -0.00918   -0.01683    0.00232
 35 Cu   -0.03367    0.02267    0.06344
 36 N    -0.05932    0.33161    0.02044
 37 O     0.12380    0.13918    0.08142
 38 C     0.09254    0.33648   -0.05620
 39 N    -0.00100    0.01894   -0.01574

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823063    3.120056   17.984215    ( 0.0000,  0.0000,  0.0000)
  37 O      2.249376    1.768831   19.901634    ( 0.0000,  0.0000,  0.0000)
  38 C      2.532965    2.427528   18.959909    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117267    0.623368   17.432633    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:36:44  -5.03   +inf  -145.859570    3      1      
iter:   2  01:38:25  -6.01  -4.06  -145.859399    2      1      
iter:   3  01:40:06  -6.51  -4.18  -145.859323    2      1      
iter:   4  01:41:47  -5.58  -4.27  -145.859388    2      1      
iter:   5  01:43:27  -6.21  -4.36  -145.859373    2      1      
iter:   6  01:45:07  -6.79  -4.47  -145.859328    2      1      
iter:   7  01:46:48  -6.62  -4.75  -145.859309    2      1      
iter:   8  01:48:28  -6.92  -4.88  -145.859303    2      1      
iter:   9  01:50:07  -7.13  -4.84  -145.859313    2      1      
iter:  10  01:51:47  -7.25  -5.01  -145.859329    2      1      
iter:  11  01:53:23  -8.02  -5.28  -145.859328    1      1      

Converged after 11 iterations.

Dipole moment: (-0.398751, -5.027159, -0.539251) |e|*Ang

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

Kinetic:       -458.535874
Potential:     +337.294606
External:        +0.000000
XC:             -31.274494
Entropy (-ST):   -0.368486
Local:           +6.840678
--------------------------
Free energy:   -146.043571
Extrapolated:  -145.859328

Fermi level: -5.22252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79067    0.22147
  0   207     -5.64961    0.21916
  0   208     -5.54065    0.21336
  0   209     -5.36451    0.17896

  1   206     -5.54335    0.42718
  1   207     -5.29244    0.29689
  1   208     -5.18177    0.17756
  1   209     -5.02483    0.05407



Forces in eV/Ang:
  0 Cu    0.01335    0.00828    0.07947
  1 Cu   -0.00968   -0.03781   -0.16775
  2 Cu    0.00107    0.00415    0.01471
  3 Cu   -0.05546   -0.03355   -0.07154
  4 Cu   -0.06318    0.08563   -0.01398
  5 Cu    0.05129   -0.06136   -0.11402
  6 Cu    0.00551   -0.00081    0.00220
  7 Cu   -0.02419    0.00167    0.00992
  8 Cu    0.05937   -0.09010    0.00372
  9 Cu   -0.12855    0.09333   -0.07910
 10 Cu    0.00236    0.00679   -0.00842
 11 Cu    0.00516   -0.02342    0.00459
 12 Cu    0.07923   -0.00380    0.02325
 13 Cu   -0.00211    0.11513    0.02345
 14 Cu   -0.00698    0.00079    0.01116
 15 Cu    0.05021   -0.02079   -0.06573
 16 Cu    0.03884    0.05363    0.04210
 17 Cu    0.03880   -0.01699    0.05700
 18 Cu   -0.00118    0.00417   -0.00456
 19 Cu   -0.01450    0.03517   -0.12197
 20 Cu    0.00724    0.01599    0.05343
 21 Cu    0.09884    0.06155   -0.09097
 22 Cu    0.00511   -0.00985    0.00819
 23 Cu   -0.02021    0.00759   -0.00746
 24 Cu   -0.09066   -0.01201    0.01144
 25 Cu    0.02090   -0.03563   -0.03105
 26 Cu    0.01297   -0.01100   -0.01661
 27 Cu   -0.02623    0.03030    0.00802
 28 Cu    0.02713   -0.00165    0.06783
 29 Cu   -0.04879   -0.00300   -0.00797
 30 Cu   -0.00767    0.00111    0.01716
 31 Cu   -0.18244    0.17328    0.10935
 32 Cu   -0.06075   -0.05868    0.06028
 33 Cu    0.00236    0.08071   -0.12406
 34 Cu   -0.00875   -0.01671    0.00302
 35 Cu   -0.03216    0.01926    0.06480
 36 N    -0.03313    0.39329   -0.06912
 37 O     0.13473    0.16714    0.04470
 38 C     0.06029    0.26292    0.05365
 39 N    -0.01373    0.03942   -0.03460

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823426    3.120732   17.983318    ( 0.0000,  0.0000,  0.0000)
  37 O      2.249397    1.768127   19.902288    ( 0.0000,  0.0000,  0.0000)
  38 C      2.533173    2.427385   18.960018    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117381    0.622757   17.432486    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:01:18  -4.79   +inf  -145.859916    3      1      
iter:   2  02:02:52  -5.71  -3.66  -145.859683    2      1      
iter:   3  02:04:30  -6.10  -3.95  -145.859718    2      1      
iter:   4  02:06:11  -5.65  -4.13  -145.859475    3      1      
iter:   5  02:07:52  -5.84  -4.27  -145.859444    2      1      
iter:   6  02:09:32  -6.41  -4.30  -145.859395    2      1      
iter:   7  02:11:11  -6.61  -4.67  -145.859405    2      1      
iter:   8  02:12:51  -6.80  -4.85  -145.859423    2      1      
iter:   9  02:14:29  -7.65  -5.00  -145.859421    2      1      

Converged after 9 iterations.

Dipole moment: (-0.395105, -5.033096, -0.538176) |e|*Ang

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

Kinetic:       -458.668650
Potential:     +337.406588
External:        +0.000000
XC:             -31.237315
Entropy (-ST):   -0.368450
Local:           +6.824182
--------------------------
Free energy:   -146.043646
Extrapolated:  -145.859421

Fermi level: -5.22112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78922    0.22147
  0   207     -5.64834    0.21916
  0   208     -5.53928    0.21336
  0   209     -5.36293    0.17890

  1   206     -5.54199    0.42718
  1   207     -5.29108    0.29694
  1   208     -5.18031    0.17750
  1   209     -5.02334    0.05403



Forces in eV/Ang:
  0 Cu    0.01350    0.00828    0.07983
  1 Cu   -0.00953   -0.03794   -0.16632
  2 Cu    0.00051    0.00364    0.01335
  3 Cu   -0.05725   -0.03588   -0.07352
  4 Cu   -0.06323    0.08576   -0.01358
  5 Cu    0.05126   -0.06123   -0.11280
  6 Cu    0.00544   -0.00070    0.00167
  7 Cu   -0.02503    0.00161    0.00932
  8 Cu    0.05934   -0.09015    0.00405
  9 Cu   -0.12863    0.09333   -0.07788
 10 Cu    0.00236    0.00656   -0.00885
 11 Cu    0.00493   -0.02181    0.00505
 12 Cu    0.07919   -0.00374    0.02369
 13 Cu   -0.00221    0.11505    0.02474
 14 Cu   -0.00675    0.00023    0.00994
 15 Cu    0.05242   -0.02038   -0.06436
 16 Cu    0.03887    0.05353    0.04235
 17 Cu    0.03886   -0.01706    0.05816
 18 Cu   -0.00146    0.00455   -0.00572
 19 Cu   -0.01378    0.03319   -0.12011
 20 Cu    0.00721    0.01598    0.05375
 21 Cu    0.09874    0.06162   -0.08956
 22 Cu    0.00505   -0.00976    0.00752
 23 Cu   -0.01929    0.00742   -0.00701
 24 Cu   -0.09079   -0.01201    0.01183
 25 Cu    0.02086   -0.03571   -0.03006
 26 Cu    0.01341   -0.01146   -0.01802
 27 Cu   -0.02639    0.03057    0.00821
 28 Cu    0.02715   -0.00163    0.06816
 29 Cu   -0.04884   -0.00282   -0.00651
 30 Cu   -0.00737    0.00168    0.01546
 31 Cu   -0.18081    0.17000    0.10816
 32 Cu   -0.06069   -0.05871    0.06058
 33 Cu    0.00252    0.08071   -0.12268
 34 Cu   -0.00860   -0.01630    0.00227
 35 Cu   -0.03357    0.02371    0.06154
 36 N    -0.06566    0.32447    0.01377
 37 O     0.15298    0.20472   -0.00993
 38 C     0.07070    0.27920    0.03040
 39 N    -0.00722    0.04481   -0.02819

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823734    3.121238   17.982564    ( 0.0000,  0.0000,  0.0000)
  37 O      2.249952    1.767117   19.902804    ( 0.0000,  0.0000,  0.0000)
  38 C      2.533974    2.427310   18.960001    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117859    0.621171   17.432211    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:20:15  -4.70   +inf  -145.859626    3      1      
iter:   2  02:21:56  -5.64  -3.72  -145.859473    2      1      
iter:   3  02:23:36  -6.17  -4.03  -145.859527    2      1      
iter:   4  02:25:18  -5.54  -4.20  -145.859277    3      1      
iter:   5  02:26:59  -6.11  -4.40  -145.859292    2      1      
iter:   6  02:28:39  -6.64  -4.44  -145.859275    2      1      
iter:   7  02:30:19  -6.69  -4.71  -145.859262    2      1      
iter:   8  02:32:00  -6.78  -4.73  -145.859271    2      1      
iter:   9  02:33:39  -7.34  -4.95  -145.859274    2      1      
iter:  10  02:35:15  -6.94  -5.00  -145.859275    2      1      
iter:  11  02:36:51  -7.24  -5.10  -145.859283    2      1      
iter:  12  02:38:27  -7.75  -5.13  -145.859281    1      1      

Converged after 12 iterations.

Dipole moment: (-0.387153, -5.047084, -0.538679) |e|*Ang

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

Kinetic:       -458.914882
Potential:     +337.599540
External:        +0.000000
XC:             -31.192511
Entropy (-ST):   -0.368385
Local:           +6.832765
--------------------------
Free energy:   -146.043473
Extrapolated:  -145.859281

Fermi level: -5.22191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79003    0.22147
  0   207     -5.64925    0.21917
  0   208     -5.54017    0.21337
  0   209     -5.36356    0.17884

  1   206     -5.54292    0.42721
  1   207     -5.29192    0.29698
  1   208     -5.18098    0.17737
  1   209     -5.02398    0.05395



Forces in eV/Ang:
  0 Cu    0.01348    0.00824    0.07906
  1 Cu   -0.00950   -0.03805   -0.16669
  2 Cu    0.00023    0.00375    0.01459
  3 Cu   -0.06425   -0.03675   -0.07872
  4 Cu   -0.06321    0.08580   -0.01445
  5 Cu    0.05115   -0.06116   -0.11299
  6 Cu    0.00532   -0.00067    0.00265
  7 Cu   -0.02473    0.00154    0.00722
  8 Cu    0.05940   -0.09010    0.00335
  9 Cu   -0.12855    0.09340   -0.07802
 10 Cu    0.00231    0.00611   -0.00842
 11 Cu    0.00539   -0.02228    0.00281
 12 Cu    0.07922   -0.00374    0.02291
 13 Cu   -0.00211    0.11498    0.02443
 14 Cu   -0.00634    0.00024    0.01024
 15 Cu    0.06186   -0.02510   -0.07268
 16 Cu    0.03896    0.05360    0.04155
 17 Cu    0.03894   -0.01696    0.05787
 18 Cu   -0.00155    0.00503   -0.00489
 19 Cu   -0.01510    0.02587   -0.11597
 20 Cu    0.00711    0.01595    0.05304
 21 Cu    0.09871    0.06172   -0.08969
 22 Cu    0.00562   -0.00992    0.00863
 23 Cu   -0.01980    0.00795   -0.00950
 24 Cu   -0.09080   -0.01194    0.01120
 25 Cu    0.02074   -0.03571   -0.03011
 26 Cu    0.01320   -0.01144   -0.01673
 27 Cu   -0.02568    0.02990    0.00549
 28 Cu    0.02702   -0.00165    0.06751
 29 Cu   -0.04880   -0.00288   -0.00688
 30 Cu   -0.00717    0.00165    0.01644
 31 Cu   -0.17951    0.17057    0.10584
 32 Cu   -0.06066   -0.05879    0.05995
 33 Cu    0.00246    0.08073   -0.12289
 34 Cu   -0.00911   -0.01650    0.00340
 35 Cu   -0.03420    0.02770    0.05716
 36 N    -0.08903    0.27845    0.08669
 37 O     0.17216    0.26769   -0.09686
 38 C     0.05386    0.26043    0.05480
 39 N    -0.01385    0.08669   -0.02965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823652    3.120999   17.982885    ( 0.0000,  0.0000,  0.0000)
  37 O      2.250356    1.767451   19.902079    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534048    2.426985   18.960388    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117925    0.621098   17.432027    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:44:11  -4.97   +inf  -145.860388    3      1      
iter:   2  02:45:53  -5.97  -3.76  -145.859748    2      1      
iter:   3  02:47:34  -6.17  -3.99  -145.859430    2      1      
iter:   4  02:49:15  -5.58  -4.16  -145.859399    3      1      
iter:   5  02:50:55  -5.99  -4.31  -145.859365    2      1      
iter:   6  02:52:34  -6.56  -4.42  -145.859353    2      1      
iter:   7  02:54:07  -6.20  -4.73  -145.859319    2      1      
iter:   8  02:55:47  -6.68  -4.90  -145.859318    2      1      
iter:   9  02:57:25  -6.64  -4.87  -145.859326    2      1      
iter:  10  02:59:01  -7.00  -5.08  -145.859331    2      1      
iter:  11  03:00:38  -7.70  -5.13  -145.859330    2      1      

Converged after 11 iterations.

Dipole moment: (-0.387043, -5.048482, -0.536831) |e|*Ang

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

Kinetic:       -458.833126
Potential:     +337.528421
External:        +0.000000
XC:             -31.217195
Entropy (-ST):   -0.368404
Local:           +6.846772
--------------------------
Free energy:   -146.043532
Extrapolated:  -145.859330

Fermi level: -5.21996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78791    0.22147
  0   207     -5.64729    0.21917
  0   208     -5.53826    0.21338
  0   209     -5.36153    0.17881

  1   206     -5.54096    0.42720
  1   207     -5.28998    0.29699
  1   208     -5.17898    0.17731
  1   209     -5.02205    0.05396



Forces in eV/Ang:
  0 Cu    0.01339    0.00818    0.07865
  1 Cu   -0.00966   -0.03805   -0.16752
  2 Cu    0.00047    0.00389    0.01446
  3 Cu   -0.06531   -0.03804   -0.07725
  4 Cu   -0.06318    0.08575   -0.01495
  5 Cu    0.05122   -0.06133   -0.11381
  6 Cu    0.00542   -0.00087    0.00238
  7 Cu   -0.02530    0.00200    0.00946
  8 Cu    0.05943   -0.09004    0.00290
  9 Cu   -0.12864    0.09348   -0.07891
 10 Cu    0.00201    0.00634   -0.00891
 11 Cu    0.00647   -0.02218    0.00580
 12 Cu    0.07924   -0.00386    0.02236
 13 Cu   -0.00211    0.11499    0.02348
 14 Cu   -0.00640    0.00047    0.00998
 15 Cu    0.06333   -0.02771   -0.07204
 16 Cu    0.03891    0.05365    0.04112
 17 Cu    0.03884   -0.01692    0.05721
 18 Cu   -0.00138    0.00477   -0.00484
 19 Cu   -0.01516    0.02792   -0.11659
 20 Cu    0.00708    0.01599    0.05253
 21 Cu    0.09886    0.06170   -0.09070
 22 Cu    0.00562   -0.00975    0.00830
 23 Cu   -0.02046    0.00810   -0.00665
 24 Cu   -0.09070   -0.01199    0.01071
 25 Cu    0.02092   -0.03575   -0.03066
 26 Cu    0.01311   -0.01142   -0.01625
 27 Cu   -0.02570    0.03016    0.00838
 28 Cu    0.02705   -0.00163    0.06700
 29 Cu   -0.04878   -0.00291   -0.00793
 30 Cu   -0.00746    0.00158    0.01643
 31 Cu   -0.17918    0.17066    0.10890
 32 Cu   -0.06067   -0.05870    0.05951
 33 Cu    0.00239    0.08087   -0.12371
 34 Cu   -0.00895   -0.01658    0.00336
 35 Cu   -0.03479    0.02727    0.06059
 36 N    -0.08271    0.28445    0.08356
 37 O     0.14598    0.20404   -0.00711
 38 C     0.07662    0.31019   -0.02662
 39 N    -0.01367    0.08197   -0.02774

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823447    3.120424   17.983776    ( 0.0000,  0.0000,  0.0000)
  37 O      2.250535    1.767948   19.901421    ( 0.0000,  0.0000,  0.0000)
  38 C      2.533961    2.426880   18.960312    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117719    0.621919   17.431739    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:04:51  -4.78   +inf  -145.860975    3      1      
iter:   2  03:06:32  -5.71  -3.63  -145.859774    2      1      
iter:   3  03:08:12  -6.05  -3.93  -145.859399    2      1      
iter:   4  03:09:53  -5.48  -4.11  -145.859408    3      1      
iter:   5  03:11:33  -5.88  -4.26  -145.859388    2      1      
iter:   6  03:13:13  -6.24  -4.30  -145.859339    2      1      
iter:   7  03:14:55  -6.41  -4.67  -145.859316    2      1      
iter:   8  03:16:35  -6.78  -4.83  -145.859293    2      1      
iter:   9  03:18:15  -7.53  -4.94  -145.859290    2      1      

Converged after 9 iterations.

Dipole moment: (-0.391685, -5.040453, -0.537450) |e|*Ang

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

Kinetic:       -458.602212
Potential:     +337.334801
External:        +0.000000
XC:             -31.264105
Entropy (-ST):   -0.368486
Local:           +6.856469
--------------------------
Free energy:   -146.043533
Extrapolated:  -145.859290

Fermi level: -5.22076

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78879    0.22147
  0   207     -5.64804    0.21917
  0   208     -5.53906    0.21337
  0   209     -5.36223    0.17878

  1   206     -5.54164    0.42718
  1   207     -5.29074    0.29695
  1   208     -5.17995    0.17749
  1   209     -5.02293    0.05400



Forces in eV/Ang:
  0 Cu    0.01323    0.00832    0.07825
  1 Cu   -0.00960   -0.03744   -0.16829
  2 Cu    0.00053    0.00632    0.01457
  3 Cu   -0.06637   -0.03933   -0.07993
  4 Cu   -0.06317    0.08552   -0.01477
  5 Cu    0.05126   -0.06136   -0.11412
  6 Cu    0.00577   -0.00143    0.00354
  7 Cu   -0.02588    0.00389    0.00746
  8 Cu    0.05928   -0.09014    0.00297
  9 Cu   -0.12828    0.09314   -0.07946
 10 Cu    0.00335    0.00586   -0.00857
 11 Cu    0.00703   -0.02437    0.00399
 12 Cu    0.07934   -0.00367    0.02232
 13 Cu   -0.00193    0.11537    0.02313
 14 Cu   -0.00588    0.00199    0.01135
 15 Cu    0.06129   -0.02650   -0.07289
 16 Cu    0.03892    0.05382    0.04121
 17 Cu    0.03880   -0.01701    0.05683
 18 Cu   -0.00154    0.00393   -0.00379
 19 Cu   -0.01269    0.03273   -0.11947
 20 Cu    0.00740    0.01587    0.05282
 21 Cu    0.09878    0.06145   -0.09130
 22 Cu    0.00550   -0.01012    0.00922
 23 Cu   -0.02094    0.00743   -0.00883
 24 Cu   -0.09063   -0.01188    0.01067
 25 Cu    0.02062   -0.03533   -0.03167
 26 Cu    0.01253   -0.01022   -0.01566
 27 Cu   -0.02775    0.03017    0.00577
 28 Cu    0.02706   -0.00171    0.06712
 29 Cu   -0.04882   -0.00334   -0.00822
 30 Cu   -0.00752   -0.00021    0.01818
 31 Cu   -0.18208    0.17321    0.11016
 32 Cu   -0.06083   -0.05882    0.05955
 33 Cu    0.00214    0.08045   -0.12464
 34 Cu   -0.01036   -0.01724    0.00357
 35 Cu   -0.03407    0.02138    0.06276
 36 N    -0.05619    0.33538    0.01487
 37 O     0.12829    0.16314    0.05095
 38 C     0.07719    0.31005   -0.02582
 39 N    -0.01135    0.07857   -0.02621

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823526    3.120391   17.983859    ( 0.0000,  0.0000,  0.0000)
  37 O      2.250560    1.767572   19.901782    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534199    2.427047   18.959861    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117733    0.622086   17.431556    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:23:53  -4.98   +inf  -145.859919    3      1      
iter:   2  03:25:33  -6.16  -4.08  -145.859797    2      1      
iter:   3  03:27:13  -6.22  -4.17  -145.859598    2      1      
iter:   4  03:28:54  -5.28  -4.31  -145.859294    3      1      
iter:   5  03:30:34  -6.12  -4.38  -145.859291    2      1      
iter:   6  03:32:14  -6.34  -4.44  -145.859309    2      1      
iter:   7  03:33:53  -6.93  -4.80  -145.859310    2      1      
iter:   8  03:35:30  -7.16  -4.88  -145.859322    2      1      
iter:   9  03:37:06  -7.55  -4.92  -145.859330    2      1      

Converged after 9 iterations.

Dipole moment: (-0.392340, -5.038903, -0.538228) |e|*Ang

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

Kinetic:       -458.596903
Potential:     +337.347788
External:        +0.000000
XC:             -31.257772
Entropy (-ST):   -0.368408
Local:           +6.831761
--------------------------
Free energy:   -146.043534
Extrapolated:  -145.859330

Fermi level: -5.22173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79000    0.22147
  0   207     -5.64897    0.21917
  0   208     -5.54005    0.21338
  0   209     -5.36386    0.17901

  1   206     -5.54281    0.42722
  1   207     -5.29160    0.29685
  1   208     -5.18076    0.17733
  1   209     -5.02405    0.05407



Forces in eV/Ang:
  0 Cu    0.01343    0.00820    0.07857
  1 Cu   -0.00965   -0.03804   -0.16767
  2 Cu    0.00063    0.00337    0.01358
  3 Cu   -0.06339   -0.03871   -0.07586
  4 Cu   -0.06317    0.08575   -0.01507
  5 Cu    0.05129   -0.06135   -0.11402
  6 Cu    0.00532   -0.00066    0.00148
  7 Cu   -0.02481    0.00160    0.01092
  8 Cu    0.05942   -0.09007    0.00267
  9 Cu   -0.12871    0.09350   -0.07908
 10 Cu    0.00182    0.00661   -0.00912
 11 Cu    0.00526   -0.02164    0.00633
 12 Cu    0.07918   -0.00389    0.02229
 13 Cu   -0.00220    0.11503    0.02338
 14 Cu   -0.00690    0.00030    0.00992
 15 Cu    0.05961   -0.02509   -0.06769
 16 Cu    0.03882    0.05359    0.04102
 17 Cu    0.03881   -0.01703    0.05704
 18 Cu   -0.00116    0.00461   -0.00526
 19 Cu   -0.01479    0.03271   -0.11899
 20 Cu    0.00711    0.01602    0.05235
 21 Cu    0.09889    0.06169   -0.09079
 22 Cu    0.00517   -0.00968    0.00754
 23 Cu   -0.02002    0.00797   -0.00555
 24 Cu   -0.09068   -0.01207    0.01047
 25 Cu    0.02102   -0.03581   -0.03085
 26 Cu    0.01331   -0.01147   -0.01724
 27 Cu   -0.02561    0.03016    0.01001
 28 Cu    0.02712   -0.00159    0.06677
 29 Cu   -0.04875   -0.00283   -0.00802
 30 Cu   -0.00759    0.00178    0.01607
 31 Cu   -0.18027    0.17053    0.10968
 32 Cu   -0.06067   -0.05865    0.05926
 33 Cu    0.00247    0.08091   -0.12385
 34 Cu   -0.00822   -0.01631    0.00285
 35 Cu   -0.03303    0.02385    0.06298
 36 N    -0.05404    0.34799   -0.00864
 37 O     0.13853    0.18068    0.02768
 38 C     0.06431    0.26934    0.03919
 39 N    -0.00814    0.06242   -0.00944

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823902    3.120829   17.983379    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251000    1.766368   19.902761    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535006    2.426931   18.959631    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118069    0.621619   17.431365    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:20  -4.62   +inf  -145.859854    3      1      
iter:   2  03:45:02  -5.60  -3.64  -145.859581    2      1      
iter:   3  03:46:43  -5.86  -3.85  -145.859548    2      1      
iter:   4  03:48:24  -5.47  -4.04  -145.859259    3      1      
iter:   5  03:50:05  -5.73  -4.19  -145.859208    2      1      
iter:   6  03:51:46  -6.28  -4.28  -145.859129    2      1      
iter:   7  03:53:26  -6.32  -4.60  -145.859116    2      1      
iter:   8  03:54:59  -6.70  -4.80  -145.859123    2      1      
iter:   9  03:56:39  -6.75  -4.80  -145.859132    2      1      
iter:  10  03:58:18  -7.03  -5.00  -145.859140    2      1      
iter:  11  03:59:54  -8.03  -4.97  -145.859138    2      1      

Converged after 11 iterations.

Dipole moment: (-0.390213, -5.042009, -0.540656) |e|*Ang

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

Kinetic:       -458.756952
Potential:     +337.473331
External:        +0.000000
XC:             -31.218246
Entropy (-ST):   -0.368386
Local:           +6.826922
--------------------------
Free energy:   -146.043331
Extrapolated:  -145.859138

Fermi level: -5.22387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79228    0.22147
  0   207     -5.65122    0.21917
  0   208     -5.54213    0.21337
  0   209     -5.36595    0.17899

  1   206     -5.54498    0.42722
  1   207     -5.29380    0.29690
  1   208     -5.18287    0.17729
  1   209     -5.02612    0.05404



Forces in eV/Ang:
  0 Cu    0.01337    0.00813    0.08034
  1 Cu   -0.00984   -0.03818   -0.16684
  2 Cu   -0.00026    0.00321    0.01345
  3 Cu   -0.06470   -0.03828   -0.07924
  4 Cu   -0.06319    0.08577   -0.01318
  5 Cu    0.05114   -0.06129   -0.11319
  6 Cu    0.00512   -0.00093    0.00152
  7 Cu   -0.02490    0.00108    0.00725
  8 Cu    0.05939   -0.09007    0.00451
  9 Cu   -0.12867    0.09341   -0.07827
 10 Cu    0.00157    0.00621   -0.00931
 11 Cu    0.00437   -0.02181    0.00342
 12 Cu    0.07919   -0.00392    0.02410
 13 Cu   -0.00196    0.11488    0.02427
 14 Cu   -0.00653    0.00034    0.00933
 15 Cu    0.06346   -0.02612   -0.07347
 16 Cu    0.03879    0.05360    0.04268
 17 Cu    0.03887   -0.01681    0.05769
 18 Cu   -0.00137    0.00503   -0.00569
 19 Cu   -0.01491    0.03099   -0.11957
 20 Cu    0.00713    0.01602    0.05415
 21 Cu    0.09895    0.06184   -0.08986
 22 Cu    0.00574   -0.00983    0.00738
 23 Cu   -0.01935    0.00750   -0.00930
 24 Cu   -0.09062   -0.01211    0.01242
 25 Cu    0.02093   -0.03593   -0.03014
 26 Cu    0.01378   -0.01157   -0.01767
 27 Cu   -0.02465    0.03021    0.00567
 28 Cu    0.02719   -0.00158    0.06857
 29 Cu   -0.04869   -0.00282   -0.00702
 30 Cu   -0.00719    0.00194    0.01568
 31 Cu   -0.17970    0.17145    0.10574
 32 Cu   -0.06067   -0.05853    0.06112
 33 Cu    0.00236    0.08099   -0.12299
 34 Cu   -0.00845   -0.01604    0.00265
 35 Cu   -0.03262    0.02425    0.05988
 36 N    -0.06717    0.32769    0.01326
 37 O     0.17690    0.27932   -0.11372
 38 C     0.03242    0.20477    0.13790
 39 N    -0.01363    0.06975   -0.01361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823842    3.120715   17.983484    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251066    1.766908   19.902102    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534737    2.426626   18.960081    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117959    0.621847   17.431353    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:04:08  -4.93   +inf  -145.860235    3      1      
iter:   2  04:05:48  -5.97  -3.79  -145.859672    2      1      
iter:   3  04:07:29  -6.20  -3.97  -145.859387    2      1      
iter:   4  04:09:09  -5.36  -4.11  -145.859366    3      1      
iter:   5  04:10:49  -5.90  -4.26  -145.859331    2      1      
iter:   6  04:12:29  -6.43  -4.35  -145.859276    2      1      
iter:   7  04:14:09  -6.25  -4.70  -145.859238    2      1      
iter:   8  04:15:46  -6.56  -4.83  -145.859234    2      1      
iter:   9  04:17:23  -6.59  -4.79  -145.859249    2      1      
iter:  10  04:18:59  -7.21  -5.09  -145.859250    2      1      
iter:  11  04:20:35  -7.53  -5.07  -145.859249    2      1      

Converged after 11 iterations.

Dipole moment: (-0.391385, -5.040780, -0.538681) |e|*Ang

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

Kinetic:       -458.766741
Potential:     +337.476302
External:        +0.000000
XC:             -31.231079
Entropy (-ST):   -0.368435
Local:           +6.846486
--------------------------
Free energy:   -146.043467
Extrapolated:  -145.859249

Fermi level: -5.22192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79011    0.22147
  0   207     -5.64923    0.21917
  0   208     -5.54022    0.21338
  0   209     -5.36370    0.17889

  1   206     -5.54294    0.42721
  1   207     -5.29186    0.29691
  1   208     -5.18097    0.17735
  1   209     -5.02417    0.05404



Forces in eV/Ang:
  0 Cu    0.01331    0.00820    0.07884
  1 Cu   -0.00971   -0.03791   -0.16759
  2 Cu    0.00042    0.00426    0.01387
  3 Cu   -0.06632   -0.03948   -0.07879
  4 Cu   -0.06318    0.08568   -0.01461
  5 Cu    0.05124   -0.06138   -0.11383
  6 Cu    0.00542   -0.00102    0.00219
  7 Cu   -0.02556    0.00227    0.00899
  8 Cu    0.05936   -0.09008    0.00317
  9 Cu   -0.12863    0.09340   -0.07894
 10 Cu    0.00211    0.00633   -0.00908
 11 Cu    0.00642   -0.02236    0.00537
 12 Cu    0.07926   -0.00386    0.02264
 13 Cu   -0.00205    0.11509    0.02351
 14 Cu   -0.00642    0.00072    0.00990
 15 Cu    0.06404   -0.02776   -0.07293
 16 Cu    0.03885    0.05370    0.04141
 17 Cu    0.03880   -0.01694    0.05716
 18 Cu   -0.00139    0.00456   -0.00507
 19 Cu   -0.01444    0.03381   -0.12090
 20 Cu    0.00717    0.01597    0.05285
 21 Cu    0.09891    0.06164   -0.09077
 22 Cu    0.00549   -0.00978    0.00799
 23 Cu   -0.02049    0.00800   -0.00698
 24 Cu   -0.09062   -0.01201    0.01097
 25 Cu    0.02091   -0.03569   -0.03080
 26 Cu    0.01314   -0.01118   -0.01661
 27 Cu   -0.02594    0.03023    0.00809
 28 Cu    0.02712   -0.00161    0.06726
 29 Cu   -0.04877   -0.00300   -0.00791
 30 Cu   -0.00743    0.00129    0.01624
 31 Cu   -0.17969    0.17102    0.10920
 32 Cu   -0.06070   -0.05867    0.05975
 33 Cu    0.00232    0.08083   -0.12381
 34 Cu   -0.00899   -0.01660    0.00301
 35 Cu   -0.03406    0.02450    0.06231
 36 N    -0.06976    0.31823    0.03274
 37 O     0.14911    0.22117   -0.03156
 38 C     0.05681    0.26599    0.04082
 39 N    -0.01272    0.06532   -0.01530

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823552    3.120300   17.984117    ( 0.0000,  0.0000,  0.0000)
  37 O      2.250935    1.767604   19.901488    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534387    2.426584   18.960156    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117729    0.622278   17.431543    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:25:18  -4.92   +inf  -145.860371    3      1      
iter:   2  04:26:58  -5.85  -3.71  -145.859542    2      1      
iter:   3  04:28:37  -6.24  -4.00  -145.859283    2      1      
iter:   4  04:30:17  -5.60  -4.15  -145.859308    3      1      
iter:   5  04:31:58  -6.08  -4.29  -145.859276    2      1      
iter:   6  04:33:37  -6.44  -4.36  -145.859240    2      1      
iter:   7  04:35:17  -6.53  -4.72  -145.859214    2      1      
iter:   8  04:36:56  -7.06  -4.92  -145.859198    2      1      
iter:   9  04:38:36  -7.75  -4.98  -145.859196    2      1      

Converged after 9 iterations.

Dipole moment: (-0.393725, -5.037017, -0.538633) |e|*Ang

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

Kinetic:       -458.596430
Potential:     +337.333357
External:        +0.000000
XC:             -31.266718
Entropy (-ST):   -0.368506
Local:           +6.854847
--------------------------
Free energy:   -146.043449
Extrapolated:  -145.859196

Fermi level: -5.22217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79029    0.22147
  0   207     -5.64946    0.21917
  0   208     -5.54042    0.21337
  0   209     -5.36376    0.17882

  1   206     -5.54308    0.42719
  1   207     -5.29209    0.29689
  1   208     -5.18136    0.17750
  1   209     -5.02443    0.05405



Forces in eV/Ang:
  0 Cu    0.01328    0.00825    0.07786
  1 Cu   -0.00959   -0.03767   -0.16830
  2 Cu    0.00029    0.00564    0.01490
  3 Cu   -0.06673   -0.03982   -0.07930
  4 Cu   -0.06320    0.08556   -0.01535
  5 Cu    0.05124   -0.06126   -0.11429
  6 Cu    0.00566   -0.00122    0.00364
  7 Cu   -0.02609    0.00338    0.00849
  8 Cu    0.05933   -0.09007    0.00243
  9 Cu   -0.12832    0.09323   -0.07959
 10 Cu    0.00298    0.00589   -0.00814
 11 Cu    0.00664   -0.02414    0.00495
 12 Cu    0.07935   -0.00374    0.02179
 13 Cu   -0.00192    0.11519    0.02296
 14 Cu   -0.00594    0.00159    0.01142
 15 Cu    0.06220   -0.02703   -0.07269
 16 Cu    0.03894    0.05376    0.04067
 17 Cu    0.03883   -0.01691    0.05665
 18 Cu   -0.00156    0.00437   -0.00356
 19 Cu   -0.01294    0.03648   -0.12137
 20 Cu    0.00732    0.01597    0.05223
 21 Cu    0.09877    0.06154   -0.09132
 22 Cu    0.00570   -0.01016    0.00949
 23 Cu   -0.02069    0.00774   -0.00781
 24 Cu   -0.09069   -0.01193    0.01019
 25 Cu    0.02062   -0.03549   -0.03164
 26 Cu    0.01283   -0.01062   -0.01545
 27 Cu   -0.02713    0.03015    0.00710
 28 Cu    0.02705   -0.00174    0.06655
 29 Cu   -0.04881   -0.00321   -0.00839
 30 Cu   -0.00747    0.00032    0.01826
 31 Cu   -0.18160    0.17320    0.11088
 32 Cu   -0.06079   -0.05875    0.05906
 33 Cu    0.00218    0.08052   -0.12457
 34 Cu   -0.01010   -0.01701    0.00384
 35 Cu   -0.03360    0.02049    0.06457
 36 N    -0.05175    0.35479   -0.01676
 37 O     0.12758    0.17614    0.03533
 38 C     0.06320    0.28743    0.01302
 39 N    -0.01290    0.06354   -0.01677

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823779    3.120582   17.983721    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251146    1.767096   19.901807    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534706    2.426437   18.960169    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117881    0.622001   17.431403    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:47:26  -4.98   +inf  -145.859821    3      1      
iter:   2  04:49:07  -6.09  -3.89  -145.859693    2      1      
iter:   3  04:50:47  -6.40  -4.05  -145.859575    2      1      
iter:   4  04:52:28  -5.46  -4.17  -145.859219    3      1      
iter:   5  04:54:08  -6.13  -4.50  -145.859210    2      1      
iter:   6  04:55:49  -6.66  -4.55  -145.859205    2      1      
iter:   7  04:57:28  -6.97  -4.80  -145.859201    2      1      
iter:   8  04:59:08  -7.05  -4.93  -145.859220    2      1      
iter:   9  05:00:49  -7.77  -5.06  -145.859223    2      1      

Converged after 9 iterations.

Dipole moment: (-0.391970, -5.039872, -0.537437) |e|*Ang

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

Kinetic:       -458.689765
Potential:     +337.429491
External:        +0.000000
XC:             -31.244796
Entropy (-ST):   -0.368438
Local:           +6.830066
--------------------------
Free energy:   -146.043442
Extrapolated:  -145.859223

Fermi level: -5.22049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78861    0.22147
  0   207     -5.64775    0.21917
  0   208     -5.53873    0.21337
  0   209     -5.36226    0.17889

  1   206     -5.54147    0.42720
  1   207     -5.29044    0.29692
  1   208     -5.17953    0.17735
  1   209     -5.02277    0.05406



Forces in eV/Ang:
  0 Cu    0.01340    0.00821    0.07959
  1 Cu   -0.00966   -0.03794   -0.16696
  2 Cu    0.00038    0.00380    0.01270
  3 Cu   -0.06518   -0.03878   -0.07665
  4 Cu   -0.06323    0.08574   -0.01384
  5 Cu    0.05131   -0.06135   -0.11340
  6 Cu    0.00556   -0.00096    0.00120
  7 Cu   -0.02513    0.00206    0.01152
  8 Cu    0.05930   -0.09017    0.00370
  9 Cu   -0.12869    0.09341   -0.07852
 10 Cu    0.00220    0.00659   -0.00996
 11 Cu    0.00536   -0.02258    0.00726
 12 Cu    0.07919   -0.00383    0.02340
 13 Cu   -0.00218    0.11508    0.02411
 14 Cu   -0.00671    0.00052    0.00939
 15 Cu    0.06270   -0.02512   -0.06861
 16 Cu    0.03880    0.05364    0.04210
 17 Cu    0.03876   -0.01704    0.05766
 18 Cu   -0.00142    0.00437   -0.00583
 19 Cu   -0.01415    0.03439   -0.11855
 20 Cu    0.00725    0.01597    0.05341
 21 Cu    0.09885    0.06164   -0.09018
 22 Cu    0.00518   -0.00965    0.00692
 23 Cu   -0.01929    0.00699   -0.00442
 24 Cu   -0.09068   -0.01206    0.01152
 25 Cu    0.02095   -0.03575   -0.03051
 26 Cu    0.01349   -0.01146   -0.01809
 27 Cu   -0.02616    0.03054    0.01062
 28 Cu    0.02723   -0.00153    0.06782
 29 Cu   -0.04878   -0.00289   -0.00724
 30 Cu   -0.00750    0.00145    0.01522
 31 Cu   -0.17994    0.17050    0.10960
 32 Cu   -0.06071   -0.05864    0.06032
 33 Cu    0.00245    0.08087   -0.12328
 34 Cu   -0.00869   -0.01620    0.00195
 35 Cu   -0.03391    0.02275    0.06376
 36 N    -0.06394    0.32343    0.01172
 37 O     0.13984    0.17756    0.02933
 38 C     0.07874    0.29929   -0.00492
 39 N    -0.00668    0.05982   -0.00843

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824018    3.120661   17.983398    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251766    1.766149   19.902365    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535615    2.426449   18.959800    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118256    0.621467   17.431295    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:08:08  -4.87   +inf  -145.859250    3      1      
iter:   2  05:09:49  -5.85  -3.94  -145.859281    2      1      
iter:   3  05:11:29  -6.22  -4.12  -145.859308    2      1      
iter:   4  05:13:10  -5.67  -4.29  -145.859151    3      1      
iter:   5  05:14:51  -6.18  -4.46  -145.859142    2      1      
iter:   6  05:16:32  -6.69  -4.53  -145.859095    2      1      
iter:   7  05:18:09  -6.77  -4.75  -145.859086    2      1      
iter:   8  05:19:44  -6.70  -4.77  -145.859089    2      1      
iter:   9  05:21:24  -7.16  -4.79  -145.859091    2      1      
iter:  10  05:23:02  -7.10  -4.88  -145.859101    2      1      
iter:  11  05:24:38  -7.72  -5.05  -145.859103    2      1      

Converged after 11 iterations.

Dipole moment: (-0.389287, -5.043606, -0.539667) |e|*Ang

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

Kinetic:       -458.695855
Potential:     +337.419851
External:        +0.000000
XC:             -31.230032
Entropy (-ST):   -0.368397
Local:           +6.831131
--------------------------
Free energy:   -146.043302
Extrapolated:  -145.859103

Fermi level: -5.22279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79106    0.22147
  0   207     -5.65009    0.21917
  0   208     -5.54113    0.21338
  0   209     -5.36470    0.17893

  1   206     -5.54388    0.42722
  1   207     -5.29276    0.29694
  1   208     -5.18177    0.17727
  1   209     -5.02504    0.05404



Forces in eV/Ang:
  0 Cu    0.01337    0.00823    0.08021
  1 Cu   -0.00969   -0.03790   -0.16693
  2 Cu    0.00042    0.00394    0.01315
  3 Cu   -0.06473   -0.03748   -0.07887
  4 Cu   -0.06320    0.08575   -0.01314
  5 Cu    0.05123   -0.06134   -0.11328
  6 Cu    0.00548   -0.00109    0.00138
  7 Cu   -0.02445    0.00174    0.00788
  8 Cu    0.05934   -0.09018    0.00444
  9 Cu   -0.12863    0.09335   -0.07839
 10 Cu    0.00220    0.00659   -0.00976
 11 Cu    0.00503   -0.02237    0.00394
 12 Cu    0.07922   -0.00382    0.02411
 13 Cu   -0.00210    0.11509    0.02416
 14 Cu   -0.00677    0.00062    0.00957
 15 Cu    0.06541   -0.02658   -0.07425
 16 Cu    0.03881    0.05367    0.04277
 17 Cu    0.03876   -0.01702    0.05764
 18 Cu   -0.00146    0.00422   -0.00561
 19 Cu   -0.01449    0.03061   -0.11805
 20 Cu    0.00721    0.01592    0.05417
 21 Cu    0.09884    0.06165   -0.09013
 22 Cu    0.00521   -0.00972    0.00701
 23 Cu   -0.01946    0.00686   -0.00835
 24 Cu   -0.09066   -0.01202    0.01227
 25 Cu    0.02090   -0.03568   -0.03042
 26 Cu    0.01340   -0.01120   -0.01781
 27 Cu   -0.02556    0.03025    0.00636
 28 Cu    0.02718   -0.00155    0.06858
 29 Cu   -0.04870   -0.00295   -0.00720
 30 Cu   -0.00740    0.00128    0.01555
 31 Cu   -0.18027    0.17134    0.10612
 32 Cu   -0.06071   -0.05868    0.06103
 33 Cu    0.00242    0.08087   -0.12330
 34 Cu   -0.00868   -0.01624    0.00223
 35 Cu   -0.03336    0.02319    0.06048
 36 N    -0.07083    0.32120    0.02304
 37 O     0.16344    0.25190   -0.07134
 38 C     0.04248    0.23795    0.08800
 39 N    -0.01558    0.07383   -0.01344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823943    3.120562   17.983547    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251773    1.766456   19.902029    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535436    2.426271   18.960016    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118148    0.621662   17.431337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:28:41  -5.46   +inf  -145.859434    3      1      
iter:   2  05:30:21  -6.48  -4.05  -145.859209    2      1      
iter:   3  05:32:02  -6.79  -4.21  -145.859121    2      1      
iter:   4  05:33:42  -5.90  -4.32  -145.859183    3      1      
iter:   5  05:35:22  -6.54  -4.54  -145.859170    2      1      
iter:   6  05:37:02  -6.96  -4.62  -145.859142    2      1      
iter:   7  05:38:39  -7.04  -4.95  -145.859122    2      1      
iter:   8  05:40:15  -7.40  -5.10  -145.859114    2      1      
iter:   9  05:41:49  -7.58  -5.07  -145.859120    2      1      

Converged after 9 iterations.

Dipole moment: (-0.390364, -5.042249, -0.538936) |e|*Ang

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

Kinetic:       -458.763659
Potential:     +337.475712
External:        +0.000000
XC:             -31.231967
Entropy (-ST):   -0.368455
Local:           +6.845022
--------------------------
Free energy:   -146.043347
Extrapolated:  -145.859120

Fermi level: -5.22259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79084    0.22147
  0   207     -5.64992    0.21917
  0   208     -5.54091    0.21338
  0   209     -5.36432    0.17887

  1   206     -5.54364    0.42721
  1   207     -5.29252    0.29689
  1   208     -5.18165    0.17735
  1   209     -5.02486    0.05405



Forces in eV/Ang:
  0 Cu    0.01332    0.00823    0.07794
  1 Cu   -0.00963   -0.03783   -0.16808
  2 Cu    0.00037    0.00467    0.01387
  3 Cu   -0.06646   -0.03916   -0.07839
  4 Cu   -0.06318    0.08563   -0.01545
  5 Cu    0.05127   -0.06133   -0.11428
  6 Cu    0.00556   -0.00109    0.00241
  7 Cu   -0.02571    0.00276    0.00945
  8 Cu    0.05931   -0.09010    0.00232
  9 Cu   -0.12854    0.09336   -0.07945
 10 Cu    0.00255    0.00621   -0.00905
 11 Cu    0.00643   -0.02299    0.00594
 12 Cu    0.07928   -0.00378    0.02182
 13 Cu   -0.00205    0.11516    0.02306
 14 Cu   -0.00625    0.00099    0.01026
 15 Cu    0.06607   -0.02813   -0.07349
 16 Cu    0.03889    0.05373    0.04062
 17 Cu    0.03881   -0.01698    0.05674
 18 Cu   -0.00147    0.00441   -0.00474
 19 Cu   -0.01418    0.03321   -0.11969
 20 Cu    0.00728    0.01595    0.05205
 21 Cu    0.09884    0.06160   -0.09117
 22 Cu    0.00544   -0.00984    0.00821
 23 Cu   -0.02019    0.00759   -0.00653
 24 Cu   -0.09066   -0.01198    0.01011
 25 Cu    0.02079   -0.03561   -0.03142
 26 Cu    0.01304   -0.01104   -0.01662
 27 Cu   -0.02652    0.03021    0.00840
 28 Cu    0.02708   -0.00164    0.06645
 29 Cu   -0.04880   -0.00306   -0.00835
 30 Cu   -0.00746    0.00091    0.01655
 31 Cu   -0.17976    0.17137    0.10908
 32 Cu   -0.06074   -0.05873    0.05898
 33 Cu    0.00231    0.08073   -0.12435
 34 Cu   -0.00941   -0.01667    0.00303
 35 Cu   -0.03405    0.02323    0.06274
 36 N    -0.06716    0.32512    0.02085
 37 O     0.14869    0.22484   -0.03413
 38 C     0.05070    0.26038    0.04985
 39 N    -0.01610    0.07050   -0.01525

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.822518    3.119035   17.985899    ( 0.0000,  0.0000,  0.0000)
  37 O      2.250348    1.771986   19.897216    ( 0.0000,  0.0000,  0.0000)
  38 C      2.531442    2.424267   18.962863    ( 0.0000,  0.0000,  0.0000)
  39 N      1.115868    0.625737   17.432442    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:51  -3.22   +inf  -145.888487    3      1      
iter:   2  05:47:31  -4.17  -2.93  -145.870060    3      1      
iter:   3  05:49:07  -4.59  -3.19  -145.864031    3      1      
iter:   4  05:50:43  -3.90  -3.33  -145.856503    3      1      
iter:   5  05:52:23  -4.43  -3.44  -145.855198    3      1      
iter:   6  05:54:03  -4.93  -3.53  -145.854520    3      1      
iter:   7  05:55:43  -4.83  -3.83  -145.854009    3      1      
iter:   8  05:57:24  -5.12  -4.02  -145.853941    2      1      
iter:   9  05:59:05  -5.83  -4.05  -145.853883    2      1      
iter:  10  06:00:45  -5.04  -4.07  -145.854056    3      1      
iter:  11  06:02:25  -5.64  -4.17  -145.854103    2      1      
iter:  12  06:04:05  -5.81  -4.20  -145.853864    2      1      
iter:  13  06:05:45  -6.28  -4.51  -145.853854    2      1      
iter:  14  06:07:24  -6.83  -4.54  -145.853818    2      1      
iter:  15  06:09:04  -6.48  -4.59  -145.853775    2      1      
iter:  16  06:10:43  -6.75  -4.69  -145.853783    2      1      
iter:  17  06:12:22  -7.33  -4.81  -145.853783    2      1      
iter:  18  06:14:00  -7.71  -4.85  -145.853784    2      1      

Converged after 18 iterations.

Dipole moment: (-0.410605, -5.013990, -0.521112) |e|*Ang

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

Kinetic:       -457.695698
Potential:     +336.614920
External:        +0.000000
XC:             -31.449621
Entropy (-ST):   -0.368791
Local:           +6.861011
--------------------------
Free energy:   -146.038180
Extrapolated:  -145.853784

Fermi level: -5.20263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76896    0.22145
  0   207     -5.62977    0.21916
  0   208     -5.52066    0.21335
  0   209     -5.34286    0.17835

  1   206     -5.52265    0.42704
  1   207     -5.27275    0.29709
  1   208     -5.16215    0.17784
  1   209     -5.00500    0.05410



Forces in eV/Ang:
  0 Cu    0.01343    0.00825    0.07876
  1 Cu   -0.00970   -0.03787   -0.16724
  2 Cu    0.00057    0.00504    0.01284
  3 Cu   -0.05834   -0.03961   -0.07237
  4 Cu   -0.06320    0.08551   -0.01445
  5 Cu    0.05111   -0.06131   -0.11355
  6 Cu    0.00557   -0.00092    0.00119
  7 Cu   -0.02494    0.00240    0.01210
  8 Cu    0.05936   -0.08990    0.00315
  9 Cu   -0.12850    0.09320   -0.07881
 10 Cu    0.00235    0.00619   -0.01020
 11 Cu    0.00545   -0.02387    0.00736
 12 Cu    0.07915   -0.00377    0.02253
 13 Cu   -0.00197    0.11489    0.02378
 14 Cu   -0.00644    0.00148    0.00949
 15 Cu    0.03858   -0.01662   -0.05553
 16 Cu    0.03887    0.05349    0.04137
 17 Cu    0.03894   -0.01685    0.05740
 18 Cu   -0.00105    0.00446   -0.00575
 19 Cu   -0.00678    0.05487   -0.12185
 20 Cu    0.00724    0.01607    0.05295
 21 Cu    0.09878    0.06169   -0.09043
 22 Cu    0.00545   -0.01001    0.00667
 23 Cu   -0.02002    0.00723   -0.00407
 24 Cu   -0.09065   -0.01199    0.01093
 25 Cu    0.02075   -0.03570   -0.03070
 26 Cu    0.01314   -0.01088   -0.01793
 27 Cu   -0.02718    0.03070    0.01111
 28 Cu    0.02716   -0.00186    0.06707
 29 Cu   -0.04884   -0.00297   -0.00748
 30 Cu   -0.00780    0.00112    0.01694
 31 Cu   -0.18817    0.17365    0.12437
 32 Cu   -0.06076   -0.05852    0.05968
 33 Cu    0.00229    0.08049   -0.12354
 34 Cu   -0.00916   -0.01682    0.00136
 35 Cu   -0.03460    0.01475    0.07561
 36 N    -0.04835    0.32701    0.01050
 37 O    -0.06706   -0.32419    0.76367
 38 C     0.29983    0.81507   -0.75294
 39 N     0.02311   -0.02056   -0.00473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823837    3.120400   17.983758    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251764    1.766798   19.901676    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535232    2.426096   18.960131    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117959    0.622005   17.431406    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -3.25   +inf  -145.883947    3      1      
iter:   2  06:21:19  -4.21  -2.99  -145.873506    3      1      
iter:   3  06:22:59  -4.65  -3.22  -145.869523    3      1      
iter:   4  06:24:39  -3.95  -3.35  -145.861168    3      1      
iter:   5  06:26:19  -4.47  -3.48  -145.860244    3      1      
iter:   6  06:27:59  -4.86  -3.54  -145.859787    3      1      
iter:   7  06:29:39  -4.89  -3.82  -145.859352    3      1      
iter:   8  06:31:20  -5.03  -4.02  -145.859605    2      1      
iter:   9  06:32:55  -5.76  -4.05  -145.859501    2      1      
iter:  10  06:34:31  -5.09  -4.08  -145.859108    3      1      
iter:  11  06:36:11  -5.59  -4.23  -145.859138    2      1      
iter:  12  06:37:51  -6.24  -4.21  -145.859126    2      1      
iter:  13  06:39:31  -6.57  -4.27  -145.859129    2      1      
iter:  14  06:41:10  -6.69  -4.35  -145.859121    2      1      
iter:  15  06:42:48  -6.08  -4.50  -145.859121    2      1      
iter:  16  06:44:26  -6.18  -4.57  -145.859144    2      1      
iter:  17  06:46:04  -6.23  -4.69  -145.859190    2      1      
iter:  18  06:47:39  -6.95  -4.70  -145.859141    2      1      
iter:  19  06:49:13  -7.40  -4.85  -145.859125    2      1      

Converged after 19 iterations.

Dipole moment: (-0.391863, -5.040249, -0.537647) |e|*Ang

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

Kinetic:       -458.603738
Potential:     +337.359009
External:        +0.000000
XC:             -31.252271
Entropy (-ST):   -0.368430
Local:           +6.822090
--------------------------
Free energy:   -146.043340
Extrapolated:  -145.859125

Fermi level: -5.22067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78876    0.22147
  0   207     -5.64794    0.21917
  0   208     -5.53899    0.21338
  0   209     -5.36246    0.17889

  1   206     -5.54167    0.42720
  1   207     -5.29069    0.29698
  1   208     -5.17969    0.17731
  1   209     -5.02294    0.05405



Forces in eV/Ang:
  0 Cu    0.01338    0.00825    0.08046
  1 Cu   -0.00958   -0.03780   -0.16631
  2 Cu    0.00103    0.00376    0.01379
  3 Cu   -0.06459   -0.03911   -0.07936
  4 Cu   -0.06320    0.08578   -0.01306
  5 Cu    0.05145   -0.06147   -0.11285
  6 Cu    0.00554   -0.00071    0.00262
  7 Cu   -0.02612    0.00223    0.00781
  8 Cu    0.05939   -0.09017    0.00473
  9 Cu   -0.12870    0.09346   -0.07800
 10 Cu    0.00248    0.00677   -0.00812
 11 Cu    0.00581   -0.02191    0.00429
 12 Cu    0.07926   -0.00384    0.02432
 13 Cu   -0.00238    0.11520    0.02461
 14 Cu   -0.00676    0.00028    0.01036
 15 Cu    0.06358   -0.02720   -0.07333
 16 Cu    0.03885    0.05368    0.04299
 17 Cu    0.03871   -0.01710    0.05827
 18 Cu   -0.00102    0.00427   -0.00493
 19 Cu   -0.01389    0.03359   -0.12139
 20 Cu    0.00710    0.01590    0.05430
 21 Cu    0.09893    0.06144   -0.08988
 22 Cu    0.00488   -0.00947    0.00866
 23 Cu   -0.02042    0.00900   -0.00808
 24 Cu   -0.09073   -0.01194    0.01242
 25 Cu    0.02105   -0.03562   -0.03023
 26 Cu    0.01276   -0.01138   -0.01654
 27 Cu   -0.02651    0.02980    0.00720
 28 Cu    0.02713   -0.00157    0.06886
 29 Cu   -0.04888   -0.00290   -0.00683
 30 Cu   -0.00778    0.00150    0.01633
 31 Cu   -0.17992    0.17129    0.10728
 32 Cu   -0.06065   -0.05878    0.06118
 33 Cu    0.00244    0.08079   -0.12279
 34 Cu   -0.00851   -0.01669    0.00335
 35 Cu   -0.03261    0.02284    0.06229
 36 N    -0.06186    0.33542   -0.00122
 37 O     0.13432    0.18050    0.03125
 38 C     0.07009    0.30414   -0.00330
 39 N    -0.01286    0.06035   -0.02311

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823909    3.120396   17.983478    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251946    1.766545   19.901833    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535446    2.426051   18.960101    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118001    0.621927   17.431303    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:53:17  -5.23   +inf  -145.859073    2      1      
iter:   2  06:54:58  -6.33  -4.00  -145.859087    2      1      
iter:   3  06:56:39  -6.84  -4.33  -145.859112    2      1      
iter:   4  06:58:19  -5.57  -4.47  -145.859119    2      1      
iter:   5  07:00:00  -6.42  -4.71  -145.859129    2      1      
iter:   6  07:01:40  -7.01  -4.81  -145.859096    2      1      
iter:   7  07:03:19  -7.51  -5.24  -145.859089    2      1      

Converged after 7 iterations.

Dipole moment: (-0.391566, -5.040623, -0.537374) |e|*Ang

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

Kinetic:       -458.698333
Potential:     +337.430185
External:        +0.000000
XC:             -31.240958
Entropy (-ST):   -0.368426
Local:           +6.834229
--------------------------
Free energy:   -146.043302
Extrapolated:  -145.859089

Fermi level: -5.22074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78884    0.22147
  0   207     -5.64803    0.21917
  0   208     -5.53915    0.21339
  0   209     -5.36256    0.17890

  1   206     -5.54180    0.42722
  1   207     -5.29069    0.29693
  1   208     -5.17974    0.17730
  1   209     -5.02301    0.05405



Forces in eV/Ang:
  0 Cu    0.01338    0.00829    0.07819
  1 Cu   -0.00956   -0.03785   -0.16744
  2 Cu    0.00088    0.00389    0.01374
  3 Cu   -0.06477   -0.03949   -0.07781
  4 Cu   -0.06319    0.08571   -0.01529
  5 Cu    0.05135   -0.06138   -0.11388
  6 Cu    0.00551   -0.00076    0.00214
  7 Cu   -0.02536    0.00239    0.01008
  8 Cu    0.05936   -0.09017    0.00245
  9 Cu   -0.12866    0.09341   -0.07892
 10 Cu    0.00240    0.00661   -0.00859
 11 Cu    0.00529   -0.02214    0.00624
 12 Cu    0.07926   -0.00381    0.02207
 13 Cu   -0.00229    0.11517    0.02359
 14 Cu   -0.00672    0.00058    0.01060
 15 Cu    0.06327   -0.02657   -0.07129
 16 Cu    0.03881    0.05366    0.04081
 17 Cu    0.03874   -0.01711    0.05725
 18 Cu   -0.00109    0.00423   -0.00471
 19 Cu   -0.01330    0.03437   -0.11982
 20 Cu    0.00720    0.01593    0.05211
 21 Cu    0.09881    0.06152   -0.09070
 22 Cu    0.00486   -0.00961    0.00795
 23 Cu   -0.01954    0.00756   -0.00569
 24 Cu   -0.09072   -0.01197    0.01016
 25 Cu    0.02094   -0.03559   -0.03104
 26 Cu    0.01301   -0.01123   -0.01698
 27 Cu   -0.02625    0.02993    0.00931
 28 Cu    0.02717   -0.00160    0.06657
 29 Cu   -0.04879   -0.00292   -0.00778
 30 Cu   -0.00773    0.00143    0.01668
 31 Cu   -0.18072    0.17108    0.10920
 32 Cu   -0.06071   -0.05873    0.05899
 33 Cu    0.00250    0.08077   -0.12381
 34 Cu   -0.00858   -0.01663    0.00301
 35 Cu   -0.03365    0.02296    0.06280
 36 N    -0.06703    0.31877    0.02293
 37 O     0.14256    0.19115    0.01267
 38 C     0.07128    0.29193    0.00229
 39 N    -0.01076    0.06138   -0.01656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824065    3.120346   17.983158    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252483    1.765927   19.902110    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536053    2.425889   18.959912    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118149    0.621661   17.431062    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:11:02  -5.15   +inf  -145.858966    3      1      
iter:   2  07:12:43  -6.16  -4.14  -145.859005    2      1      
iter:   3  07:14:23  -6.60  -4.28  -145.859029    2      1      
iter:   4  07:16:03  -5.92  -4.40  -145.858982    2      1      
iter:   5  07:17:42  -6.21  -4.55  -145.858994    2      1      
iter:   6  07:19:22  -7.02  -4.72  -145.858970    2      1      
iter:   7  07:21:01  -6.78  -5.01  -145.858946    2      1      
iter:   8  07:22:39  -6.92  -5.11  -145.858943    2      1      
iter:   9  07:24:18  -7.43  -5.09  -145.858953    2      1      

Converged after 9 iterations.

Dipole moment: (-0.390404, -5.042402, -0.538418) |e|*Ang

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

Kinetic:       -458.714326
Potential:     +337.438266
External:        +0.000000
XC:             -31.232281
Entropy (-ST):   -0.368435
Local:           +6.833606
--------------------------
Free energy:   -146.043170
Extrapolated:  -145.858953

Fermi level: -5.22137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78950    0.22147
  0   207     -5.64875    0.21917
  0   208     -5.53961    0.21337
  0   209     -5.36299    0.17883

  1   206     -5.54238    0.42721
  1   207     -5.29137    0.29697
  1   208     -5.18041    0.17734
  1   209     -5.02361    0.05403



Forces in eV/Ang:
  0 Cu    0.01332    0.00816    0.07995
  1 Cu   -0.00966   -0.03784   -0.16691
  2 Cu   -0.00017    0.00481    0.01343
  3 Cu   -0.06869   -0.03937   -0.07956
  4 Cu   -0.06328    0.08569   -0.01327
  5 Cu    0.05123   -0.06126   -0.11316
  6 Cu    0.00561   -0.00137    0.00220
  7 Cu   -0.02537    0.00264    0.00975
  8 Cu    0.05926   -0.09017    0.00427
  9 Cu   -0.12849    0.09329   -0.07848
 10 Cu    0.00254    0.00604   -0.00963
 11 Cu    0.00600   -0.02357    0.00579
 12 Cu    0.07928   -0.00379    0.02386
 13 Cu   -0.00196    0.11508    0.02423
 14 Cu   -0.00616    0.00115    0.00985
 15 Cu    0.06772   -0.02780   -0.07357
 16 Cu    0.03887    0.05375    0.04256
 17 Cu    0.03879   -0.01691    0.05784
 18 Cu   -0.00172    0.00439   -0.00499
 19 Cu   -0.01467    0.03442   -0.11878
 20 Cu    0.00735    0.01597    0.05406
 21 Cu    0.09882    0.06165   -0.08998
 22 Cu    0.00569   -0.00994    0.00786
 23 Cu   -0.01959    0.00671   -0.00617
 24 Cu   -0.09066   -0.01205    0.01213
 25 Cu    0.02073   -0.03568   -0.03050
 26 Cu    0.01345   -0.01107   -0.01720
 27 Cu   -0.02616    0.03038    0.00845
 28 Cu    0.02720   -0.00159    0.06841
 29 Cu   -0.04878   -0.00307   -0.00702
 30 Cu   -0.00727    0.00085    0.01617
 31 Cu   -0.17877    0.17087    0.10739
 32 Cu   -0.06077   -0.05864    0.06092
 33 Cu    0.00227    0.08075   -0.12329
 34 Cu   -0.00954   -0.01636    0.00262
 35 Cu   -0.03424    0.02368    0.06126
 36 N    -0.07252    0.31205    0.03956
 37 O     0.15360    0.22569   -0.03382
 38 C     0.05763    0.27012    0.03597
 39 N    -0.01182    0.06977   -0.00842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824027    3.120219   17.983295    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252574    1.765998   19.901946    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536055    2.425814   18.959877    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118107    0.621758   17.431076    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:28:23  -5.67   +inf  -145.859112    2      1      
iter:   2  07:30:03  -6.87  -4.25  -145.859060    2      1      
iter:   3  07:31:43  -6.40  -4.37  -145.858959    2      1      
iter:   4  07:33:21  -7.33  -4.93  -145.858953    2      1      
iter:   5  07:35:00  -6.69  -4.88  -145.858936    2      1      
iter:   6  07:36:38  -7.00  -5.00  -145.858938    2      1      
iter:   7  07:38:12  -7.83  -5.29  -145.858940    2      1      

Converged after 7 iterations.

Dipole moment: (-0.391059, -5.041260, -0.538829) |e|*Ang

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

Kinetic:       -458.665222
Potential:     +337.388679
External:        +0.000000
XC:             -31.242589
Entropy (-ST):   -0.368437
Local:           +6.844410
--------------------------
Free energy:   -146.043158
Extrapolated:  -145.858940

Fermi level: -5.22194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79006    0.22147
  0   207     -5.64929    0.21917
  0   208     -5.54022    0.21337
  0   209     -5.36360    0.17885

  1   206     -5.54296    0.42721
  1   207     -5.29192    0.29694
  1   208     -5.18099    0.17734
  1   209     -5.02420    0.05404



Forces in eV/Ang:
  0 Cu    0.01326    0.00817    0.07966
  1 Cu   -0.00972   -0.03783   -0.16743
  2 Cu   -0.00018    0.00500    0.01394
  3 Cu   -0.06786   -0.03902   -0.08071
  4 Cu   -0.06323    0.08564   -0.01353
  5 Cu    0.05112   -0.06125   -0.11346
  6 Cu    0.00561   -0.00140    0.00241
  7 Cu   -0.02524    0.00251    0.00763
  8 Cu    0.05931   -0.09010    0.00409
  9 Cu   -0.12840    0.09322   -0.07874
 10 Cu    0.00253    0.00607   -0.00930
 11 Cu    0.00663   -0.02339    0.00404
 12 Cu    0.07930   -0.00382    0.02355
 13 Cu   -0.00182    0.11507    0.02379
 14 Cu   -0.00624    0.00102    0.00989
 15 Cu    0.06655   -0.02828   -0.07545
 16 Cu    0.03891    0.05376    0.04229
 17 Cu    0.03882   -0.01687    0.05735
 18 Cu   -0.00192    0.00450   -0.00503
 19 Cu   -0.01443    0.03401   -0.12027
 20 Cu    0.00727    0.01597    0.05384
 21 Cu    0.09882    0.06169   -0.09043
 22 Cu    0.00574   -0.01002    0.00804
 23 Cu   -0.02051    0.00729   -0.00869
 24 Cu   -0.09061   -0.01200    0.01195
 25 Cu    0.02065   -0.03560   -0.03063
 26 Cu    0.01340   -0.01093   -0.01667
 27 Cu   -0.02615    0.03041    0.00625
 28 Cu    0.02711   -0.00162    0.06820
 29 Cu   -0.04868   -0.00315   -0.00752
 30 Cu   -0.00705    0.00080    0.01623
 31 Cu   -0.17936    0.17136    0.10777
 32 Cu   -0.06074   -0.05867    0.06071
 33 Cu    0.00221    0.08073   -0.12376
 34 Cu   -0.00959   -0.01638    0.00287
 35 Cu   -0.03386    0.02323    0.06127
 36 N    -0.06871    0.32391    0.02919
 37 O     0.14781    0.22801   -0.03668
 38 C     0.04922    0.26347    0.04439
 39 N    -0.01557    0.07108   -0.01043

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.818082    3.099586   18.005321    ( 0.0000,  0.0000,  0.0000)
  37 O      2.267896    1.776879   19.875711    ( 0.0000,  0.0000,  0.0000)
  38 C      2.537218    2.413586   18.954092    ( 0.0000,  0.0000,  0.0000)
  39 N      1.111679    0.637103   17.433001    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:42:15  -1.85   +inf  -146.865417    35     1      
iter:   2  07:43:55  -2.78  -2.11  -146.108885    3      1      
iter:   3  07:45:36  -3.15  -2.47  -145.961904    3      1      
iter:   4  07:47:16  -2.88  -2.62  -145.821367    4      1      
iter:   5  07:48:56  -3.04  -2.91  -145.800378    3      1      
iter:   6  07:50:36  -3.21  -2.83  -145.767618    3      1      
iter:   7  07:52:16  -3.98  -3.19  -145.765580    3      1      
iter:   8  07:53:56  -3.71  -3.22  -145.761446    3      1      
iter:   9  07:55:36  -4.22  -3.49  -145.760846    3      1      
iter:  10  07:57:16  -4.96  -3.52  -145.760274    2      1      
iter:  11  07:58:56  -5.18  -3.52  -145.759936    2      1      
iter:  12  08:00:36  -4.27  -3.51  -145.760217    2      1      
iter:  13  08:02:09  -4.77  -3.73  -145.760603    2      1      
iter:  14  08:03:48  -5.54  -3.85  -145.760341    2      1      
iter:  15  08:05:28  -4.61  -3.88  -145.759426    3      1      
iter:  16  08:07:08  -5.54  -4.01  -145.759385    2      1      
iter:  17  08:08:48  -6.04  -4.06  -145.759251    2      1      
iter:  18  08:10:27  -5.60  -4.15  -145.759128    2      1      
iter:  19  08:12:07  -5.95  -4.26  -145.759108    2      1      
iter:  20  08:13:47  -6.32  -4.29  -145.759104    2      1      
iter:  21  08:15:27  -6.68  -4.34  -145.759113    2      1      
iter:  22  08:17:07  -6.76  -4.40  -145.759136    2      1      
iter:  23  08:18:46  -6.78  -4.51  -145.759142    2      1      
iter:  24  08:20:24  -6.34  -4.55  -145.759167    2      1      
iter:  25  08:22:00  -6.56  -4.64  -145.759186    2      1      
iter:  26  08:23:36  -7.48  -4.75  -145.759178    2      1      

Converged after 26 iterations.

Dipole moment: (-0.471128, -4.912447, -0.532927) |e|*Ang

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

Kinetic:       -451.990372
Potential:     +332.158237
External:        +0.000000
XC:             -32.633659
Entropy (-ST):   -0.369114
Local:           +6.891173
--------------------------
Free energy:   -145.943735
Extrapolated:  -145.759178

Fermi level: -5.21570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78399    0.22147
  0   207     -5.64176    0.21913
  0   208     -5.53212    0.21321
  0   209     -5.35972    0.17966

  1   206     -5.53507    0.42693
  1   207     -5.28527    0.29654
  1   208     -5.17612    0.17880
  1   209     -5.01973    0.05488



Forces in eV/Ang:
  0 Cu    0.01358    0.00830    0.08009
  1 Cu   -0.00943   -0.03756   -0.16637
  2 Cu    0.00103    0.00348    0.01224
  3 Cu   -0.03391   -0.04058   -0.05551
  4 Cu   -0.06341    0.08529   -0.01354
  5 Cu    0.05155   -0.06160   -0.11260
  6 Cu    0.00508    0.00122    0.00201
  7 Cu   -0.02479    0.00119    0.01440
  8 Cu    0.05950   -0.08983    0.00415
  9 Cu   -0.12846    0.09343   -0.07799
 10 Cu    0.00253    0.00640   -0.00752
 11 Cu   -0.00181   -0.02578    0.00618
 12 Cu    0.07916   -0.00390    0.02352
 13 Cu   -0.00239    0.11505    0.02514
 14 Cu   -0.00797    0.00075    0.01039
 15 Cu   -0.01680    0.00466   -0.02721
 16 Cu    0.03873    0.05307    0.04252
 17 Cu    0.03888   -0.01708    0.05808
 18 Cu    0.00040    0.00544   -0.00355
 19 Cu    0.00221    0.11375   -0.15377
 20 Cu    0.00716    0.01655    0.05373
 21 Cu    0.09886    0.06128   -0.08899
 22 Cu    0.00370   -0.01041    0.00849
 23 Cu   -0.01794    0.01049   -0.00410
 24 Cu   -0.09079   -0.01204    0.01176
 25 Cu    0.02090   -0.03551   -0.02976
 26 Cu    0.01372   -0.01114   -0.01718
 27 Cu   -0.02646    0.02708    0.01342
 28 Cu    0.02747   -0.00213    0.06751
 29 Cu   -0.04906   -0.00315   -0.00637
 30 Cu   -0.00859    0.00263    0.02060
 31 Cu   -0.20753    0.19310    0.14052
 32 Cu   -0.06073   -0.05825    0.06037
 33 Cu    0.00236    0.08001   -0.12213
 34 Cu   -0.00702   -0.01602    0.00240
 35 Cu   -0.01133   -0.07223    0.15399
 36 N     0.65810    1.93663   -2.15607
 37 O    -0.68084   -1.62881    2.72420
 38 C     0.29334    0.78608   -0.60303
 39 N     0.11801   -0.29239   -0.01904

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824043    3.120149   17.983366    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252892    1.766026   19.901566    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536087    2.425392   18.959927    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118007    0.621928   17.431159    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:30:48  -1.79   +inf  -146.769612    34     1      
iter:   2  08:32:28  -2.71  -2.19  -146.215087    3      1      
iter:   3  08:34:09  -3.12  -2.46  -146.072833    3      1      
iter:   4  08:35:50  -2.89  -2.63  -145.936590    4      1      
iter:   5  08:37:29  -2.93  -2.85  -145.902245    4      1      
iter:   6  08:39:09  -3.23  -2.79  -145.867479    3      1      
iter:   7  08:40:49  -3.96  -3.16  -145.866583    3      1      
iter:   8  08:42:29  -4.20  -3.18  -145.863590    3      1      
iter:   9  08:44:07  -3.68  -3.28  -145.863755    2      1      
iter:  10  08:45:48  -4.58  -3.42  -145.861737    3      1      
iter:  11  08:47:27  -4.95  -3.52  -145.860497    2      1      
iter:  12  08:49:06  -4.00  -3.56  -145.860530    3      1      
iter:  13  08:50:46  -4.52  -3.73  -145.861106    3      1      
iter:  14  08:52:26  -4.96  -3.77  -145.860178    2      1      
iter:  15  08:54:05  -5.08  -3.88  -145.859636    2      1      
iter:  16  08:55:45  -5.66  -3.91  -145.859379    2      1      
iter:  17  08:57:26  -5.61  -3.95  -145.859088    2      1      
iter:  18  08:59:06  -5.41  -4.01  -145.858938    2      1      
iter:  19  09:00:46  -5.48  -4.09  -145.858893    2      1      
iter:  20  09:02:22  -6.07  -4.15  -145.858888    2      1      
iter:  21  09:03:58  -6.04  -4.17  -145.858833    2      1      
iter:  22  09:05:37  -6.72  -4.22  -145.858816    2      1      
iter:  23  09:07:16  -5.92  -4.26  -145.858888    2      1      
iter:  24  09:08:53  -6.56  -4.34  -145.858893    2      1      
iter:  25  09:10:29  -6.86  -4.42  -145.858870    2      1      
iter:  26  09:12:06  -6.09  -4.46  -145.858862    2      1      
iter:  27  09:13:40  -5.96  -4.54  -145.858916    2      1      
iter:  28  09:15:14  -6.54  -4.61  -145.858890    2      1      
iter:  29  09:16:47  -6.97  -4.68  -145.858872    2      1      
iter:  30  09:18:20  -7.58  -4.72  -145.858860    2      1      

Converged after 30 iterations.

Dipole moment: (-0.391809, -5.040715, -0.537900) |e|*Ang

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

Kinetic:       -458.676940
Potential:     +337.428994
External:        +0.000000
XC:             -31.241424
Entropy (-ST):   -0.368439
Local:           +6.814729
--------------------------
Free energy:   -146.043079
Extrapolated:  -145.858860

Fermi level: -5.22086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78887    0.22147
  0   207     -5.64816    0.21917
  0   208     -5.53912    0.21337
  0   209     -5.36242    0.17881

  1   206     -5.54181    0.42720
  1   207     -5.29089    0.29701
  1   208     -5.17989    0.17733
  1   209     -5.02309    0.05403



Forces in eV/Ang:
  0 Cu    0.01336    0.00823    0.08021
  1 Cu   -0.00970   -0.03797   -0.16657
  2 Cu    0.00095    0.00406    0.01347
  3 Cu   -0.06724   -0.03973   -0.08226
  4 Cu   -0.06317    0.08574   -0.01329
  5 Cu    0.05128   -0.06144   -0.11305
  6 Cu    0.00551   -0.00096    0.00195
  7 Cu   -0.02552    0.00216    0.00559
  8 Cu    0.05937   -0.09011    0.00454
  9 Cu   -0.12868    0.09344   -0.07812
 10 Cu    0.00234    0.00672   -0.00895
 11 Cu    0.00617   -0.02183    0.00329
 12 Cu    0.07924   -0.00381    0.02405
 13 Cu   -0.00222    0.11500    0.02425
 14 Cu   -0.00651    0.00049    0.00955
 15 Cu    0.06538   -0.02905   -0.07729
 16 Cu    0.03889    0.05370    0.04264
 17 Cu    0.03871   -0.01699    0.05784
 18 Cu   -0.00103    0.00426   -0.00523
 19 Cu   -0.01342    0.03508   -0.12026
 20 Cu    0.00711    0.01588    0.05413
 21 Cu    0.09884    0.06158   -0.09011
 22 Cu    0.00520   -0.00941    0.00793
 23 Cu   -0.02030    0.00864   -0.00950
 24 Cu   -0.09068   -0.01193    0.01231
 25 Cu    0.02103   -0.03564   -0.03031
 26 Cu    0.01266   -0.01123   -0.01682
 27 Cu   -0.02581    0.02934    0.00462
 28 Cu    0.02709   -0.00162    0.06856
 29 Cu   -0.04873   -0.00292   -0.00722
 30 Cu   -0.00774    0.00135    0.01603
 31 Cu   -0.17960    0.17096    0.10822
 32 Cu   -0.06067   -0.05877    0.06098
 33 Cu    0.00248    0.08090   -0.12303
 34 Cu   -0.00874   -0.01689    0.00258
 35 Cu   -0.03383    0.02472    0.06121
 36 N    -0.07196    0.31857    0.02481
 37 O     0.13355    0.19470    0.01184
 38 C     0.06945    0.29943   -0.00784
 39 N    -0.01835    0.06014   -0.02552

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823986    3.120228   17.983203    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252635    1.766040   19.901628    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535959    2.425488   18.959816    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117862    0.621846   17.430973    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:22:25  -5.46   +inf  -145.859005    2      1      
iter:   2  09:24:05  -6.66  -4.14  -145.858973    2      1      
iter:   3  09:25:45  -6.17  -4.27  -145.858920    2      1      
iter:   4  09:27:24  -6.56  -4.76  -145.858884    2      1      
iter:   5  09:29:03  -6.90  -4.92  -145.858883    2      1      
iter:   6  09:30:43  -6.93  -5.00  -145.858895    2      1      
iter:   7  09:32:23  -7.58  -5.26  -145.858877    2      1      

Converged after 7 iterations.

Dipole moment: (-0.391170, -5.041442, -0.537145) |e|*Ang

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

Kinetic:       -458.696462
Potential:     +337.427091
External:        +0.000000
XC:             -31.242037
Entropy (-ST):   -0.368427
Local:           +6.836744
--------------------------
Free energy:   -146.043091
Extrapolated:  -145.858877

Fermi level: -5.22029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78839    0.22147
  0   207     -5.64765    0.21917
  0   208     -5.53863    0.21338
  0   209     -5.36197    0.17885

  1   206     -5.54132    0.42721
  1   207     -5.29026    0.29694
  1   208     -5.17935    0.17735
  1   209     -5.02254    0.05403



Forces in eV/Ang:
  0 Cu    0.01334    0.00823    0.07889
  1 Cu   -0.00958   -0.03781   -0.16716
  2 Cu    0.00035    0.00434    0.01342
  3 Cu   -0.06950   -0.04123   -0.08034
  4 Cu   -0.06323    0.08571   -0.01455
  5 Cu    0.05134   -0.06135   -0.11345
  6 Cu    0.00554   -0.00093    0.00221
  7 Cu   -0.02558    0.00255    0.01019
  8 Cu    0.05932   -0.09017    0.00314
  9 Cu   -0.12859    0.09337   -0.07865
 10 Cu    0.00249    0.00623   -0.00923
 11 Cu    0.00578   -0.02283    0.00623
 12 Cu    0.07928   -0.00380    0.02272
 13 Cu   -0.00216    0.11516    0.02394
 14 Cu   -0.00639    0.00079    0.01007
 15 Cu    0.06561   -0.02757   -0.07232
 16 Cu    0.03884    0.05371    0.04151
 17 Cu    0.03877   -0.01702    0.05766
 18 Cu   -0.00139    0.00450   -0.00500
 19 Cu   -0.01408    0.03572   -0.12074
 20 Cu    0.00727    0.01593    0.05288
 21 Cu    0.09884    0.06155   -0.09028
 22 Cu    0.00530   -0.00983    0.00799
 23 Cu   -0.01976    0.00755   -0.00588
 24 Cu   -0.09070   -0.01199    0.01089
 25 Cu    0.02083   -0.03560   -0.03072
 26 Cu    0.01314   -0.01116   -0.01701
 27 Cu   -0.02664    0.03023    0.00926
 28 Cu    0.02718   -0.00161    0.06729
 29 Cu   -0.04882   -0.00299   -0.00738
 30 Cu   -0.00750    0.00119    0.01637
 31 Cu   -0.17928    0.17087    0.10812
 32 Cu   -0.06073   -0.05870    0.05976
 33 Cu    0.00239    0.08070   -0.12346
 34 Cu   -0.00916   -0.01654    0.00256
 35 Cu   -0.03393    0.02355    0.06200
 36 N    -0.07554    0.31651    0.03621
 37 O     0.13004    0.19770    0.01192
 38 C     0.06209    0.30159   -0.00354
 39 N    -0.00772    0.06407   -0.00821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823868    3.120180   17.983253    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252473    1.766042   19.901661    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535842    2.425554   18.959725    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117868    0.621823   17.431046    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:41:19  -6.18   +inf  -145.858847    2      1      
iter:   2  09:42:58  -7.28  -4.77  -145.858852    2      1      
iter:   3  09:44:38  -6.60  -4.86  -145.858876    2      1      
iter:   4  09:46:15  -7.32  -4.95  -145.858867    2      1      
iter:   5  09:47:51  -7.71  -5.08  -145.858865    2      1      

Converged after 5 iterations.

Dipole moment: (-0.391066, -5.041462, -0.537558) |e|*Ang

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

Kinetic:       -458.641409
Potential:     +337.375169
External:        +0.000000
XC:             -31.247272
Entropy (-ST):   -0.368415
Local:           +6.838853
--------------------------
Free energy:   -146.043073
Extrapolated:  -145.858865

Fermi level: -5.22063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78877    0.22147
  0   207     -5.64797    0.21917
  0   208     -5.53896    0.21338
  0   209     -5.36240    0.17888

  1   206     -5.54166    0.42721
  1   207     -5.29060    0.29694
  1   208     -5.17967    0.17734
  1   209     -5.02287    0.05403



Forces in eV/Ang:
  0 Cu    0.01337    0.00826    0.07953
  1 Cu   -0.00963   -0.03790   -0.16696
  2 Cu    0.00079    0.00405    0.01335
  3 Cu   -0.06886   -0.04151   -0.08238
  4 Cu   -0.06315    0.08574   -0.01396
  5 Cu    0.05130   -0.06141   -0.11330
  6 Cu    0.00542   -0.00079    0.00194
  7 Cu   -0.02522    0.00231    0.00707
  8 Cu    0.05938   -0.09013    0.00383
  9 Cu   -0.12868    0.09343   -0.07840
 10 Cu    0.00235    0.00642   -0.00928
 11 Cu    0.00600   -0.02184    0.00356
 12 Cu    0.07924   -0.00380    0.02338
 13 Cu   -0.00224    0.11512    0.02405
 14 Cu   -0.00667    0.00047    0.00949
 15 Cu    0.06443   -0.02760   -0.07386
 16 Cu    0.03888    0.05368    0.04205
 17 Cu    0.03876   -0.01704    0.05766
 18 Cu   -0.00131    0.00439   -0.00537
 19 Cu   -0.01362    0.03514   -0.12101
 20 Cu    0.00712    0.01589    0.05351
 21 Cu    0.09886    0.06157   -0.09021
 22 Cu    0.00506   -0.00966    0.00771
 23 Cu   -0.02034    0.00813   -0.00878
 24 Cu   -0.09069   -0.01193    0.01162
 25 Cu    0.02098   -0.03563   -0.03037
 26 Cu    0.01294   -0.01114   -0.01692
 27 Cu   -0.02607    0.02978    0.00619
 28 Cu    0.02706   -0.00159    0.06794
 29 Cu   -0.04877   -0.00294   -0.00744
 30 Cu   -0.00749    0.00145    0.01587
 31 Cu   -0.18009    0.17073    0.10772
 32 Cu   -0.06065   -0.05879    0.06033
 33 Cu    0.00244    0.08082   -0.12329
 34 Cu   -0.00872   -0.01662    0.00277
 35 Cu   -0.03387    0.02414    0.06084
 36 N    -0.07153    0.32143    0.03648
 37 O     0.13577    0.20462   -0.00184
 38 C     0.05826    0.28909    0.01313
 39 N    -0.00485    0.06553   -0.00259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823238    3.119828   17.983773    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251835    1.766032   19.901654    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535310    2.425721   18.959245    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117990    0.621789   17.431654    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:53:29  -5.08   +inf  -145.858814    3      1      
iter:   2  09:55:08  -6.06  -4.12  -145.858685    2      1      
iter:   3  09:56:48  -6.47  -4.21  -145.858617    2      1      
iter:   4  09:58:29  -5.71  -4.32  -145.858704    2      1      
iter:   5  10:00:09  -6.48  -4.54  -145.858704    2      1      
iter:   6  10:01:49  -6.85  -4.56  -145.858654    2      1      
iter:   7  10:03:29  -6.72  -4.86  -145.858652    2      1      
iter:   8  10:05:08  -7.12  -4.87  -145.858645    2      1      
iter:   9  10:06:48  -7.59  -5.04  -145.858641    2      1      

Converged after 9 iterations.

Dipole moment: (-0.391067, -5.040846, -0.540275) |e|*Ang

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

Kinetic:       -458.586014
Potential:     +337.327654
External:        +0.000000
XC:             -31.256956
Entropy (-ST):   -0.368437
Local:           +6.840893
--------------------------
Free energy:   -146.042860
Extrapolated:  -145.858641

Fermi level: -5.22375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79200    0.22147
  0   207     -5.65103    0.21917
  0   208     -5.54196    0.21337
  0   209     -5.36563    0.17892

  1   206     -5.54476    0.42721
  1   207     -5.29373    0.29696
  1   208     -5.18285    0.17740
  1   209     -5.02594    0.05401



Forces in eV/Ang:
  0 Cu    0.01328    0.00823    0.07867
  1 Cu   -0.00964   -0.03766   -0.16755
  2 Cu    0.00050    0.00503    0.01498
  3 Cu   -0.06584   -0.03916   -0.07824
  4 Cu   -0.06325    0.08561   -0.01462
  5 Cu    0.05131   -0.06126   -0.11372
  6 Cu    0.00565   -0.00137    0.00297
  7 Cu   -0.02584    0.00282    0.00903
  8 Cu    0.05930   -0.09012    0.00310
  9 Cu   -0.12835    0.09324   -0.07903
 10 Cu    0.00252    0.00638   -0.00816
 11 Cu    0.00560   -0.02331    0.00532
 12 Cu    0.07932   -0.00376    0.02258
 13 Cu   -0.00189    0.11520    0.02359
 14 Cu   -0.00642    0.00156    0.01152
 15 Cu    0.06417   -0.02750   -0.07277
 16 Cu    0.03886    0.05372    0.04139
 17 Cu    0.03876   -0.01688    0.05735
 18 Cu   -0.00133    0.00406   -0.00368
 19 Cu   -0.01461    0.03290   -0.12115
 20 Cu    0.00733    0.01598    0.05292
 21 Cu    0.09885    0.06151   -0.09071
 22 Cu    0.00573   -0.01007    0.00874
 23 Cu   -0.02041    0.00728   -0.00771
 24 Cu   -0.09066   -0.01198    0.01087
 25 Cu    0.02065   -0.03554   -0.03109
 26 Cu    0.01297   -0.01069   -0.01590
 27 Cu   -0.02634    0.03048    0.00798
 28 Cu    0.02716   -0.00169    0.06724
 29 Cu   -0.04881   -0.00320   -0.00771
 30 Cu   -0.00768    0.00046    0.01811
 31 Cu   -0.18024    0.17222    0.10811
 32 Cu   -0.06080   -0.05865    0.05969
 33 Cu    0.00215    0.08060   -0.12392
 34 Cu   -0.00956   -0.01678    0.00360
 35 Cu   -0.03260    0.02158    0.06221
 36 N    -0.04528    0.36778   -0.02898
 37 O     0.14001    0.21752   -0.02377
 38 C     0.03287    0.22969    0.10049
 39 N    -0.01365    0.06733   -0.01866

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823638    3.120048   17.983505    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252251    1.765997   19.901648    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535639    2.425560   18.959561    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117963    0.621837   17.431333    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:15:34  -5.27   +inf  -145.859055    2      1      
iter:   2  10:17:14  -6.31  -4.19  -145.859021    2      1      
iter:   3  10:18:54  -6.87  -4.34  -145.858984    2      1      
iter:   4  10:20:34  -5.86  -4.40  -145.858773    2      1      
iter:   5  10:22:14  -6.68  -4.83  -145.858782    2      1      
iter:   6  10:23:54  -7.06  -4.88  -145.858794    2      1      
iter:   7  10:25:34  -7.56  -5.00  -145.858782    2      1      

Converged after 7 iterations.

Dipole moment: (-0.391217, -5.040419, -0.538854) |e|*Ang

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

Kinetic:       -458.658666
Potential:     +337.394281
External:        +0.000000
XC:             -31.249752
Entropy (-ST):   -0.368413
Local:           +6.839562
--------------------------
Free energy:   -146.042988
Extrapolated:  -145.858782

Fermi level: -5.22210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79024    0.22147
  0   207     -5.64936    0.21917
  0   208     -5.54043    0.21338
  0   209     -5.36401    0.17893

  1   206     -5.54314    0.42721
  1   207     -5.29203    0.29691
  1   208     -5.18114    0.17734
  1   209     -5.02434    0.05403



Forces in eV/Ang:
  0 Cu    0.01335    0.00820    0.07944
  1 Cu   -0.00971   -0.03794   -0.16780
  2 Cu    0.00020    0.00435    0.01258
  3 Cu   -0.06481   -0.03792   -0.07833
  4 Cu   -0.06319    0.08571   -0.01386
  5 Cu    0.05114   -0.06137   -0.11396
  6 Cu    0.00552   -0.00102    0.00117
  7 Cu   -0.02486    0.00231    0.00841
  8 Cu    0.05936   -0.09012    0.00374
  9 Cu   -0.12862    0.09334   -0.07910
 10 Cu    0.00248    0.00634   -0.01023
 11 Cu    0.00591   -0.02286    0.00483
 12 Cu    0.07924   -0.00387    0.02335
 13 Cu   -0.00206    0.11508    0.02341
 14 Cu   -0.00645    0.00058    0.00908
 15 Cu    0.06279   -0.02561   -0.07220
 16 Cu    0.03882    0.05368    0.04209
 17 Cu    0.03881   -0.01706    0.05695
 18 Cu   -0.00166    0.00435   -0.00616
 19 Cu   -0.01405    0.03249   -0.11894
 20 Cu    0.00720    0.01597    0.05346
 21 Cu    0.09880    0.06171   -0.09084
 22 Cu    0.00518   -0.00963    0.00703
 23 Cu   -0.01937    0.00702   -0.00734
 24 Cu   -0.09065   -0.01204    0.01159
 25 Cu    0.02087   -0.03563   -0.03104
 26 Cu    0.01341   -0.01132   -0.01811
 27 Cu   -0.02640    0.03011    0.00713
 28 Cu    0.02718   -0.00159    0.06787
 29 Cu   -0.04865   -0.00299   -0.00796
 30 Cu   -0.00724    0.00124    0.01479
 31 Cu   -0.18060    0.17157    0.10764
 32 Cu   -0.06072   -0.05865    0.06041
 33 Cu    0.00245    0.08089   -0.12408
 34 Cu   -0.00901   -0.01621    0.00189
 35 Cu   -0.03381    0.02088    0.06370
 36 N    -0.04756    0.35101   -0.01403
 37 O     0.15108    0.21864   -0.02518
 38 C     0.05459    0.25458    0.06537
 39 N    -0.01233    0.06963   -0.01567

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824190    3.120303   17.982959    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252765    1.765824   19.901551    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536059    2.425168   18.959879    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117921    0.621907   17.431032    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.16   +inf  -145.859122    2      1      
iter:   2  10:37:26  -6.15  -4.03  -145.858885    2      1      
iter:   3  10:39:06  -6.75  -4.25  -145.858827    2      1      
iter:   4  10:40:46  -5.71  -4.35  -145.858809    2      1      
iter:   5  10:42:24  -6.70  -4.49  -145.858751    2      1      
iter:   6  10:44:03  -6.92  -4.76  -145.858752    2      1      
iter:   7  10:45:42  -7.07  -4.93  -145.858760    2      1      
iter:   8  10:47:20  -6.71  -4.99  -145.858742    2      1      
iter:   9  10:48:56  -7.59  -4.92  -145.858743    2      1      

Converged after 9 iterations.

Dipole moment: (-0.391185, -5.041313, -0.536554) |e|*Ang

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

Kinetic:       -458.691855
Potential:     +337.418027
External:        +0.000000
XC:             -31.239405
Entropy (-ST):   -0.368461
Local:           +6.838720
--------------------------
Free energy:   -146.042974
Extrapolated:  -145.858743

Fermi level: -5.22016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78818    0.22147
  0   207     -5.64763    0.21917
  0   208     -5.53861    0.21339
  0   209     -5.36166    0.17879

  1   206     -5.54122    0.42721
  1   207     -5.29011    0.29692
  1   208     -5.17924    0.17737
  1   209     -5.02241    0.05404



Forces in eV/Ang:
  0 Cu    0.01337    0.00836    0.07624
  1 Cu   -0.00948   -0.03760   -0.16748
  2 Cu   -0.00005    0.00452    0.01458
  3 Cu   -0.06957   -0.04176   -0.08017
  4 Cu   -0.06316    0.08569   -0.01719
  5 Cu    0.05146   -0.06137   -0.11390
  6 Cu    0.00537   -0.00083    0.00368
  7 Cu   -0.02588    0.00280    0.00980
  8 Cu    0.05926   -0.09025    0.00064
  9 Cu   -0.12856    0.09330   -0.07901
 10 Cu    0.00264    0.00563   -0.00774
 11 Cu    0.00634   -0.02260    0.00597
 12 Cu    0.07931   -0.00353    0.02013
 13 Cu   -0.00219    0.11541    0.02348
 14 Cu   -0.00579    0.00084    0.01079
 15 Cu    0.06614   -0.02822   -0.07256
 16 Cu    0.03901    0.05377    0.03892
 17 Cu    0.03885   -0.01700    0.05721
 18 Cu   -0.00141    0.00495   -0.00392
 19 Cu   -0.01391    0.03723   -0.11957
 20 Cu    0.00737    0.01578    0.05029
 21 Cu    0.09893    0.06137   -0.09043
 22 Cu    0.00553   -0.00997    0.00976
 23 Cu   -0.01963    0.00795   -0.00540
 24 Cu   -0.09079   -0.01186    0.00839
 25 Cu    0.02078   -0.03550   -0.03118
 26 Cu    0.01311   -0.01119   -0.01588
 27 Cu   -0.02647    0.02957    0.00893
 28 Cu    0.02693   -0.00165    0.06484
 29 Cu   -0.04903   -0.00303   -0.00772
 30 Cu   -0.00735    0.00129    0.01724
 31 Cu   -0.17854    0.17006    0.10827
 32 Cu   -0.06077   -0.05898    0.05732
 33 Cu    0.00225    0.08043   -0.12366
 34 Cu   -0.00943   -0.01673    0.00407
 35 Cu   -0.03496    0.02512    0.06249
 36 N    -0.08447    0.29616    0.06436
 37 O     0.13530    0.19687    0.00964
 38 C     0.07357    0.32025   -0.03095
 39 N    -0.00787    0.06386   -0.00674

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823950    3.120090   17.983271    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252620    1.765829   19.901497    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535940    2.425254   18.959644    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117945    0.621942   17.431218    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:53:05  -5.11   +inf  -145.859057    2      1      
iter:   2  10:54:39  -6.29  -4.09  -145.858991    2      1      
iter:   3  10:56:16  -6.80  -4.20  -145.858921    2      1      
iter:   4  10:57:55  -5.51  -4.28  -145.858696    2      1      
iter:   5  10:59:34  -6.21  -4.65  -145.858704    2      1      
iter:   6  11:01:13  -6.75  -4.76  -145.858713    2      1      
iter:   7  11:02:49  -7.38  -4.96  -145.858717    2      1      
iter:   8  11:04:23  -7.37  -5.06  -145.858724    2      1      
iter:   9  11:05:58  -8.03  -5.18  -145.858725    2      1      

Converged after 9 iterations.

Dipole moment: (-0.391716, -5.040430, -0.537459) |e|*Ang

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

Kinetic:       -458.622922
Potential:     +337.355897
External:        +0.000000
XC:             -31.249301
Entropy (-ST):   -0.368428
Local:           +6.841816
--------------------------
Free energy:   -146.042939
Extrapolated:  -145.858725

Fermi level: -5.22057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78860    0.22147
  0   207     -5.64787    0.21917
  0   208     -5.53892    0.21338
  0   209     -5.36225    0.17885

  1   206     -5.54157    0.42720
  1   207     -5.29055    0.29696
  1   208     -5.17962    0.17735
  1   209     -5.02281    0.05403



Forces in eV/Ang:
  0 Cu    0.01332    0.00826    0.07915
  1 Cu   -0.00963   -0.03778   -0.16739
  2 Cu    0.00078    0.00451    0.01384
  3 Cu   -0.06664   -0.03984   -0.07999
  4 Cu   -0.06316    0.08567   -0.01422
  5 Cu    0.05127   -0.06138   -0.11360
  6 Cu    0.00556   -0.00109    0.00218
  7 Cu   -0.02504    0.00234    0.00784
  8 Cu    0.05937   -0.09011    0.00354
  9 Cu   -0.12856    0.09335   -0.07876
 10 Cu    0.00237    0.00649   -0.00907
 11 Cu    0.00612   -0.02236    0.00408
 12 Cu    0.07926   -0.00379    0.02305
 13 Cu   -0.00209    0.11517    0.02370
 14 Cu   -0.00673    0.00090    0.01009
 15 Cu    0.06383   -0.02758   -0.07337
 16 Cu    0.03887    0.05370    0.04181
 17 Cu    0.03875   -0.01702    0.05738
 18 Cu   -0.00136    0.00415   -0.00492
 19 Cu   -0.01368    0.03492   -0.12016
 20 Cu    0.00716    0.01591    0.05326
 21 Cu    0.09885    0.06157   -0.09056
 22 Cu    0.00523   -0.00979    0.00782
 23 Cu   -0.02055    0.00766   -0.00839
 24 Cu   -0.09064   -0.01194    0.01128
 25 Cu    0.02085   -0.03558   -0.03073
 26 Cu    0.01295   -0.01088   -0.01661
 27 Cu   -0.02614    0.03016    0.00683
 28 Cu    0.02708   -0.00163    0.06766
 29 Cu   -0.04873   -0.00307   -0.00775
 30 Cu   -0.00752    0.00103    0.01656
 31 Cu   -0.18008    0.17084    0.10847
 32 Cu   -0.06071   -0.05875    0.06006
 33 Cu    0.00234    0.08076   -0.12374
 34 Cu   -0.00895   -0.01669    0.00301
 35 Cu   -0.03387    0.02414    0.06090
 36 N    -0.07571    0.31485    0.04712
 37 O     0.13084    0.19546    0.01019
 38 C     0.06067    0.29906   -0.00164
 39 N    -0.01050    0.06356   -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                 
             Cu    Cu    CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.821847    3.118638   17.985913    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251021    1.765689   19.901339    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534514    2.425861   18.957981    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118179    0.622043   17.433068    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:10:03  -3.99   +inf  -145.858993    3      1      
iter:   2  11:11:43  -4.92  -3.60  -145.858224    2      1      
iter:   3  11:13:23  -5.47  -3.74  -145.857777    2      1      
iter:   4  11:15:03  -4.72  -3.81  -145.857481    3      1      
iter:   5  11:16:43  -5.54  -4.07  -145.857487    2      1      
iter:   6  11:18:22  -5.91  -4.07  -145.857540    2      1      
iter:   7  11:20:02  -5.17  -4.04  -145.857272    3      1      
iter:   8  11:21:41  -6.03  -4.27  -145.857270    2      1      
iter:   9  11:23:20  -5.97  -4.36  -145.857271    2      1      
iter:  10  11:24:58  -6.32  -4.43  -145.857246    2      1      
iter:  11  11:26:35  -6.60  -4.57  -145.857243    2      1      
iter:  12  11:28:14  -7.41  -4.81  -145.857249    2      1      

Converged after 12 iterations.

Dipole moment: (-0.392587, -5.036527, -0.547581) |e|*Ang

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

Kinetic:       -458.496543
Potential:     +337.266798
External:        +0.000000
XC:             -31.289559
Entropy (-ST):   -0.368394
Local:           +6.846252
--------------------------
Free energy:   -146.041446
Extrapolated:  -145.857249

Fermi level: -5.23165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80036    0.22147
  0   207     -5.65865    0.21916
  0   208     -5.54953    0.21334
  0   209     -5.37447    0.17925

  1   206     -5.55275    0.42722
  1   207     -5.30161    0.29693
  1   208     -5.19072    0.17736
  1   209     -5.03394    0.05406



Forces in eV/Ang:
  0 Cu    0.01327    0.00821    0.07952
  1 Cu   -0.00965   -0.03782   -0.16808
  2 Cu    0.00150    0.00423    0.01631
  3 Cu   -0.05067   -0.03224   -0.06714
  4 Cu   -0.06328    0.08558   -0.01418
  5 Cu    0.05137   -0.06127   -0.11412
  6 Cu    0.00577   -0.00101    0.00252
  7 Cu   -0.02580    0.00260    0.01128
  8 Cu    0.05930   -0.09011    0.00376
  9 Cu   -0.12838    0.09344   -0.07933
 10 Cu    0.00253    0.00745   -0.00718
 11 Cu    0.00288   -0.02387    0.00821
 12 Cu    0.07930   -0.00387    0.02319
 13 Cu   -0.00199    0.11505    0.02337
 14 Cu   -0.00719    0.00117    0.01342
 15 Cu    0.05580   -0.02541   -0.06918
 16 Cu    0.03878    0.05366    0.04208
 17 Cu    0.03871   -0.01687    0.05707
 18 Cu   -0.00094    0.00398   -0.00235
 19 Cu   -0.01581    0.02688   -0.12472
 20 Cu    0.00735    0.01614    0.05347
 21 Cu    0.09877    0.06151   -0.09123
 22 Cu    0.00553   -0.00997    0.00873
 23 Cu   -0.02015    0.00775   -0.00706
 24 Cu   -0.09064   -0.01209    0.01141
 25 Cu    0.02079   -0.03558   -0.03108
 26 Cu    0.01265   -0.01085   -0.01555
 27 Cu   -0.02632    0.03021    0.01016
 28 Cu    0.02725   -0.00164    0.06774
 29 Cu   -0.04878   -0.00312   -0.00816
 30 Cu   -0.00829    0.00030    0.01959
 31 Cu   -0.18331    0.17831    0.10933
 32 Cu   -0.06079   -0.05854    0.06023
 33 Cu    0.00229    0.08073   -0.12424
 34 Cu   -0.00928   -0.01673    0.00365
 35 Cu   -0.02734    0.01087    0.06930
 36 N     0.05656    0.55160   -0.28131
 37 O     0.16124    0.24990   -0.07842
 38 C    -0.02873    0.05261    0.36769
 39 N    -0.03494    0.05901   -0.06024

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823694    3.119931   17.983592    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252429    1.765703   19.901475    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535761    2.425239   18.959440    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117970    0.621950   17.431467    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:33:52  -4.09   +inf  -145.860124    3      1      
iter:   2  11:35:32  -5.00  -3.58  -145.859774    2      1      
iter:   3  11:37:13  -5.54  -3.77  -145.859587    2      1      
iter:   4  11:38:53  -4.82  -3.87  -145.858672    2      1      
iter:   5  11:40:33  -5.57  -4.20  -145.858673    2      1      
iter:   6  11:42:13  -6.24  -4.20  -145.858701    2      1      
iter:   7  11:43:40  -5.48  -4.33  -145.858736    2      1      
iter:   8  11:45:06  -6.22  -4.39  -145.858661    2      1      
iter:   9  11:46:31  -6.15  -4.58  -145.858608    2      1      
iter:  10  11:47:54  -6.74  -4.79  -145.858610    2      1      
iter:  11  11:49:17  -6.50  -4.88  -145.858603    2      1      
iter:  12  11:50:40  -7.10  -4.99  -145.858613    2      1      
iter:  13  11:52:02  -7.47  -5.02  -145.858618    2      1      

Converged after 13 iterations.

Dipole moment: (-0.392064, -5.039653, -0.539042) |e|*Ang

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

Kinetic:       -458.679192
Potential:     +337.415542
External:        +0.000000
XC:             -31.248251
Entropy (-ST):   -0.368427
Local:           +6.837496
--------------------------
Free energy:   -146.042832
Extrapolated:  -145.858618

Fermi level: -5.22199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79005    0.22147
  0   207     -5.64923    0.21917
  0   208     -5.54028    0.21337
  0   209     -5.36378    0.17889

  1   206     -5.54300    0.42720
  1   207     -5.29199    0.29697
  1   208     -5.18106    0.17737
  1   209     -5.02418    0.05401



Forces in eV/Ang:
  0 Cu    0.01346    0.00811    0.08037
  1 Cu   -0.00975   -0.03816   -0.16749
  2 Cu    0.00087    0.00435    0.01324
  3 Cu   -0.06616   -0.03975   -0.07887
  4 Cu   -0.06316    0.08575   -0.01295
  5 Cu    0.05116   -0.06133   -0.11399
  6 Cu    0.00544   -0.00097    0.00198
  7 Cu   -0.02608    0.00250    0.00824
  8 Cu    0.05944   -0.08992    0.00477
  9 Cu   -0.12867    0.09348   -0.07914
 10 Cu    0.00224    0.00650   -0.00939
 11 Cu    0.00532   -0.02297    0.00474
 12 Cu    0.07913   -0.00401    0.02433
 13 Cu   -0.00216    0.11479    0.02349
 14 Cu   -0.00665    0.00117    0.00996
 15 Cu    0.06385   -0.02595   -0.07229
 16 Cu    0.03875    0.05358    0.04293
 17 Cu    0.03875   -0.01693    0.05711
 18 Cu   -0.00105    0.00386   -0.00515
 19 Cu   -0.01217    0.03458   -0.11675
 20 Cu    0.00702    0.01602    0.05443
 21 Cu    0.09883    0.06179   -0.09083
 22 Cu    0.00510   -0.00961    0.00774
 23 Cu   -0.01980    0.00721   -0.00715
 24 Cu   -0.09063   -0.01206    0.01257
 25 Cu    0.02103   -0.03590   -0.03136
 26 Cu    0.01312   -0.01117   -0.01736
 27 Cu   -0.02604    0.03039    0.00718
 28 Cu    0.02722   -0.00162    0.06878
 29 Cu   -0.04865   -0.00284   -0.00804
 30 Cu   -0.00773    0.00120    0.01674
 31 Cu   -0.18061    0.17045    0.10927
 32 Cu   -0.06064   -0.05850    0.06132
 33 Cu    0.00244    0.08105   -0.12404
 34 Cu   -0.00873   -0.01674    0.00272
 35 Cu   -0.03380    0.02283    0.06329
 36 N    -0.06201    0.34066    0.00550
 37 O     0.13586    0.20506   -0.00474
 38 C     0.04733    0.26552    0.04962
 39 N    -0.01312    0.06546   -0.01147

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823803    3.120093   17.983491    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252436    1.765678   19.901528    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535732    2.425178   18.959630    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117940    0.621988   17.431433    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:55:33  -5.32   +inf  -145.858810    2      1      
iter:   2  11:56:58  -6.50  -4.32  -145.858796    2      1      
iter:   3  11:58:23  -6.67  -4.44  -145.858744    2      1      
iter:   4  11:59:48  -5.70  -4.58  -145.858638    2      1      
iter:   5  12:01:12  -6.56  -5.01  -145.858640    2      1      
iter:   6  12:02:36  -7.45  -5.05  -145.858643    2      1      

Converged after 6 iterations.

Dipole moment: (-0.392097, -5.039642, -0.538435) |e|*Ang

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

Kinetic:       -458.667313
Potential:     +337.400611
External:        +0.000000
XC:             -31.245626
Entropy (-ST):   -0.368445
Local:           +6.837907
--------------------------
Free energy:   -146.042865
Extrapolated:  -145.858643

Fermi level: -5.22151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78956    0.22147
  0   207     -5.64878    0.21917
  0   208     -5.53980    0.21337
  0   209     -5.36319    0.17885

  1   206     -5.54249    0.42720
  1   207     -5.29150    0.29697
  1   208     -5.18060    0.17739
  1   209     -5.02373    0.05402



Forces in eV/Ang:
  0 Cu    0.01341    0.00815    0.07953
  1 Cu   -0.00966   -0.03794   -0.16769
  2 Cu    0.00059    0.00474    0.01358
  3 Cu   -0.06553   -0.03821   -0.07725
  4 Cu   -0.06322    0.08562   -0.01379
  5 Cu    0.05128   -0.06130   -0.11386
  6 Cu    0.00579   -0.00108    0.00183
  7 Cu   -0.02536    0.00274    0.01098
  8 Cu    0.05928   -0.08999    0.00388
  9 Cu   -0.12858    0.09340   -0.07911
 10 Cu    0.00268    0.00657   -0.00962
 11 Cu    0.00505   -0.02430    0.00735
 12 Cu    0.07920   -0.00387    0.02339
 13 Cu   -0.00208    0.11499    0.02356
 14 Cu   -0.00646    0.00124    0.01068
 15 Cu    0.06392   -0.02632   -0.07158
 16 Cu    0.03877    0.05363    0.04222
 17 Cu    0.03874   -0.01691    0.05720
 18 Cu   -0.00135    0.00415   -0.00463
 19 Cu   -0.01432    0.03437   -0.12110
 20 Cu    0.00730    0.01606    0.05359
 21 Cu    0.09881    0.06161   -0.09075
 22 Cu    0.00553   -0.00987    0.00780
 23 Cu   -0.01893    0.00680   -0.00537
 24 Cu   -0.09064   -0.01209    0.01156
 25 Cu    0.02088   -0.03572   -0.03130
 26 Cu    0.01310   -0.01122   -0.01746
 27 Cu   -0.02700    0.03013    0.00977
 28 Cu    0.02726   -0.00167    0.06794
 29 Cu   -0.04878   -0.00298   -0.00773
 30 Cu   -0.00787    0.00072    0.01666
 31 Cu   -0.18028    0.17296    0.10869
 32 Cu   -0.06077   -0.05850    0.06046
 33 Cu    0.00236    0.08079   -0.12400
 34 Cu   -0.00961   -0.01662    0.00203
 35 Cu   -0.03292    0.02049    0.06402
 36 N    -0.05641    0.34002    0.00041
 37 O     0.14190    0.20884   -0.00736
 38 C     0.06000    0.27940    0.03362
 39 N    -0.01441    0.06722   -0.01790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823986    3.120171   17.983230    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252500    1.765577   19.901490    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535806    2.425048   18.959678    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117886    0.622046   17.431335    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:08:13  -5.73   +inf  -145.858652    2      1      
iter:   2  12:09:56  -6.83  -4.31  -145.858679    2      1      
iter:   3  12:11:40  -7.17  -4.55  -145.858680    2      1      
iter:   4  12:13:19  -6.17  -4.69  -145.858609    2      1      
iter:   5  12:14:58  -7.04  -5.22  -145.858611    2      1      
iter:   6  12:16:37  -7.67  -5.27  -145.858616    2      1      

Converged after 6 iterations.

Dipole moment: (-0.392203, -5.039389, -0.537293) |e|*Ang

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

Kinetic:       -458.726071
Potential:     +337.451700
External:        +0.000000
XC:             -31.237171
Entropy (-ST):   -0.368428
Local:           +6.837139
--------------------------
Free energy:   -146.042830
Extrapolated:  -145.858616

Fermi level: -5.22036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78838    0.22147
  0   207     -5.64769    0.21917
  0   208     -5.53870    0.21338
  0   209     -5.36202    0.17885

  1   206     -5.54136    0.42721
  1   207     -5.29034    0.29696
  1   208     -5.17942    0.17736
  1   209     -5.02259    0.05403



Forces in eV/Ang:
  0 Cu    0.01336    0.00821    0.07911
  1 Cu   -0.00962   -0.03783   -0.16722
  2 Cu    0.00038    0.00429    0.01372
  3 Cu   -0.06556   -0.03918   -0.07905
  4 Cu   -0.06320    0.08569   -0.01424
  5 Cu    0.05128   -0.06136   -0.11357
  6 Cu    0.00539   -0.00099    0.00241
  7 Cu   -0.02536    0.00234    0.00859
  8 Cu    0.05936   -0.09009    0.00346
  9 Cu   -0.12856    0.09336   -0.07877
 10 Cu    0.00235    0.00624   -0.00873
 11 Cu    0.00587   -0.02268    0.00465
 12 Cu    0.07924   -0.00382    0.02300
 13 Cu   -0.00213    0.11510    0.02378
 14 Cu   -0.00650    0.00076    0.01008
 15 Cu    0.06266   -0.02633   -0.07228
 16 Cu    0.03885    0.05367    0.04171
 17 Cu    0.03878   -0.01700    0.05747
 18 Cu   -0.00138    0.00439   -0.00516
 19 Cu   -0.01359    0.03445   -0.12005
 20 Cu    0.00719    0.01595    0.05316
 21 Cu    0.09885    0.06162   -0.09043
 22 Cu    0.00525   -0.00976    0.00818
 23 Cu   -0.02008    0.00752   -0.00738
 24 Cu   -0.09067   -0.01199    0.01126
 25 Cu    0.02086   -0.03566   -0.03084
 26 Cu    0.01325   -0.01113   -0.01696
 27 Cu   -0.02614    0.03018    0.00741
 28 Cu    0.02715   -0.00164    0.06756
 29 Cu   -0.04879   -0.00300   -0.00756
 30 Cu   -0.00734    0.00134    0.01633
 31 Cu   -0.18011    0.17111    0.10821
 32 Cu   -0.06071   -0.05867    0.06007
 33 Cu    0.00233    0.08075   -0.12358
 34 Cu   -0.00891   -0.01648    0.00305
 35 Cu   -0.03351    0.02302    0.06183
 36 N    -0.06945    0.31147    0.03265
 37 O     0.13789    0.19951   -0.00138
 38 C     0.06811    0.29447   -0.00064
 39 N    -0.01247    0.06453   -0.01352

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824103    3.120085   17.983017    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252599    1.765370   19.901313    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535931    2.424834   18.959528    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117806    0.622140   17.431275    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:25:46  -6.22   +inf  -145.858430    2      1      
iter:   2  12:27:30  -7.18  -4.76  -145.858463    2      1      
iter:   3  12:29:15  -7.72  -5.08  -145.858486    2      1      

Converged after 3 iterations.

Dipole moment: (-0.392714, -5.038701, -0.537196) |e|*Ang

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

Kinetic:       -458.655379
Potential:     +337.385809
External:        +0.000000
XC:             -31.243278
Entropy (-ST):   -0.368443
Local:           +6.838584
--------------------------
Free energy:   -146.042707
Extrapolated:  -145.858486

Fermi level: -5.22015

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78811    0.22147
  0   207     -5.64748    0.21917
  0   208     -5.53845    0.21338
  0   209     -5.36166    0.17879

  1   206     -5.54112    0.42720
  1   207     -5.29015    0.29698
  1   208     -5.17924    0.17739
  1   209     -5.02238    0.05403



Forces in eV/Ang:
  0 Cu    0.01332    0.00825    0.07925
  1 Cu   -0.00959   -0.03775   -0.16726
  2 Cu    0.00040    0.00476    0.01412
  3 Cu   -0.06688   -0.03896   -0.07839
  4 Cu   -0.06326    0.08570   -0.01405
  5 Cu    0.05125   -0.06129   -0.11349
  6 Cu    0.00570   -0.00120    0.00242
  7 Cu   -0.02515    0.00235    0.01036
  8 Cu    0.05931   -0.09022    0.00361
  9 Cu   -0.12846    0.09326   -0.07872
 10 Cu    0.00261    0.00639   -0.00912
 11 Cu    0.00571   -0.02393    0.00632
 12 Cu    0.07932   -0.00373    0.02312
 13 Cu   -0.00204    0.11516    0.02382
 14 Cu   -0.00637    0.00105    0.01034
 15 Cu    0.06364   -0.02661   -0.07162
 16 Cu    0.03890    0.05377    0.04186
 17 Cu    0.03882   -0.01697    0.05750
 18 Cu   -0.00153    0.00435   -0.00469
 19 Cu   -0.01401    0.03624   -0.12047
 20 Cu    0.00733    0.01589    0.05328
 21 Cu    0.09876    0.06155   -0.09035
 22 Cu    0.00550   -0.00981    0.00827
 23 Cu   -0.01995    0.00740   -0.00629
 24 Cu   -0.09071   -0.01196    0.01134
 25 Cu    0.02074   -0.03553   -0.03081
 26 Cu    0.01309   -0.01108   -0.01691
 27 Cu   -0.02642    0.03026    0.00908
 28 Cu    0.02715   -0.00163    0.06770
 29 Cu   -0.04879   -0.00307   -0.00746
 30 Cu   -0.00754    0.00080    0.01671
 31 Cu   -0.17928    0.17138    0.10933
 32 Cu   -0.06079   -0.05877    0.06018
 33 Cu    0.00232    0.08060   -0.12365
 34 Cu   -0.00942   -0.01657    0.00273
 35 Cu   -0.03369    0.02311    0.06187
 36 N    -0.07094    0.29894    0.04183
 37 O     0.14039    0.19202   -0.00452
 38 C     0.07388    0.29374   -0.01458
 39 N    -0.01480    0.06438   -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                 
             Cu    Cu    CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824762    3.119303   17.981837    ( 0.0000,  0.0000,  0.0000)
  37 O      2.253544    1.763922   19.900017    ( 0.0000,  0.0000,  0.0000)
  38 C      2.537031    2.423486   18.958251    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117253    0.622705   17.430901    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:43:10  -4.54   +inf  -145.857783    2      1      
iter:   2  12:44:54  -5.53  -4.33  -145.857773    2      1      
iter:   3  12:46:37  -6.13  -4.37  -145.857721    2      1      
iter:   4  12:48:21  -6.61  -4.52  -145.857697    2      1      
iter:   5  12:50:05  -6.47  -4.59  -145.857672    2      1      
iter:   6  12:51:48  -6.41  -4.63  -145.857670    2      1      
iter:   7  12:53:31  -6.69  -4.80  -145.857668    2      1      
iter:   8  12:55:14  -6.94  -5.04  -145.857663    2      1      
iter:   9  12:56:58  -7.81  -5.07  -145.857661    2      1      

Converged after 9 iterations.

Dipole moment: (-0.395434, -5.034049, -0.536326) |e|*Ang

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

Kinetic:       -458.654369
Potential:     +337.387406
External:        +0.000000
XC:             -31.245281
Entropy (-ST):   -0.368416
Local:           +6.838791
--------------------------
Free energy:   -146.041869
Extrapolated:  -145.857661

Fermi level: -5.21928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78732    0.22147
  0   207     -5.64651    0.21916
  0   208     -5.53770    0.21339
  0   209     -5.36069    0.17876

  1   206     -5.54026    0.42720
  1   207     -5.28923    0.29692
  1   208     -5.17851    0.17754
  1   209     -5.02146    0.05401



Forces in eV/Ang:
  0 Cu    0.01337    0.00810    0.07954
  1 Cu   -0.00968   -0.03796   -0.16779
  2 Cu    0.00067    0.00516    0.01222
  3 Cu   -0.07161   -0.04441   -0.08122
  4 Cu   -0.06318    0.08556   -0.01371
  5 Cu    0.05129   -0.06143   -0.11397
  6 Cu    0.00544   -0.00127    0.00185
  7 Cu   -0.02548    0.00355    0.00989
  8 Cu    0.05935   -0.08986    0.00403
  9 Cu   -0.12862    0.09348   -0.07934
 10 Cu    0.00245    0.00618   -0.00993
 11 Cu    0.00641   -0.02297    0.00619
 12 Cu    0.07922   -0.00396    0.02350
 13 Cu   -0.00207    0.11503    0.02339
 14 Cu   -0.00621    0.00141    0.00904
 15 Cu    0.05989   -0.02774   -0.07078
 16 Cu    0.03880    0.05363    0.04231
 17 Cu    0.03878   -0.01701    0.05730
 18 Cu   -0.00106    0.00395   -0.00547
 19 Cu   -0.01558    0.04212   -0.12375
 20 Cu    0.00722    0.01610    0.05362
 21 Cu    0.09889    0.06172   -0.09088
 22 Cu    0.00536   -0.00946    0.00756
 23 Cu   -0.01883    0.00689   -0.00417
 24 Cu   -0.09063   -0.01209    0.01167
 25 Cu    0.02087   -0.03575   -0.03159
 26 Cu    0.01267   -0.01087   -0.01740
 27 Cu   -0.02641    0.02877    0.00876
 28 Cu    0.02720   -0.00176    0.06813
 29 Cu   -0.04878   -0.00309   -0.00799
 30 Cu   -0.00771    0.00082    0.01556
 31 Cu   -0.17521    0.17000    0.10262
 32 Cu   -0.06076   -0.05845    0.06063
 33 Cu    0.00235    0.08088   -0.12425
 34 Cu   -0.00928   -0.01701    0.00192
 35 Cu   -0.03547    0.02642    0.06192
 36 N    -0.09037    0.31368    0.07244
 37 O     0.13543    0.21149   -0.00520
 38 C     0.06257    0.30991   -0.00631
 39 N     0.00215    0.04991    0.00268

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824179    3.119929   17.982857    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252685    1.765159   19.901084    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536084    2.424666   18.959268    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117744    0.622171   17.431247    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:05:59  -4.64   +inf  -145.858482    2      1      
iter:   2  13:07:43  -5.65  -4.34  -145.858459    2      1      
iter:   3  13:09:27  -6.14  -4.37  -145.858402    1      1      
iter:   4  13:11:11  -5.85  -4.50  -145.858374    2      1      
iter:   5  13:12:54  -6.14  -4.71  -145.858380    2      1      
iter:   6  13:14:37  -6.57  -4.73  -145.858366    2      1      
iter:   7  13:16:21  -6.81  -4.90  -145.858361    2      1      
iter:   8  13:18:05  -7.25  -5.04  -145.858360    2      1      
iter:   9  13:19:49  -7.62  -5.16  -145.858364    2      1      

Converged after 9 iterations.

Dipole moment: (-0.392861, -5.038395, -0.537063) |e|*Ang

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

Kinetic:       -458.671865
Potential:     +337.400170
External:        +0.000000
XC:             -31.241717
Entropy (-ST):   -0.368424
Local:           +6.839260
--------------------------
Free energy:   -146.042576
Extrapolated:  -145.858364

Fermi level: -5.22012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78816    0.22147
  0   207     -5.64745    0.21917
  0   208     -5.53846    0.21338
  0   209     -5.36174    0.17883

  1   206     -5.54113    0.42721
  1   207     -5.29010    0.29695
  1   208     -5.17922    0.17740
  1   209     -5.02235    0.05403



Forces in eV/Ang:
  0 Cu    0.01330    0.00827    0.07906
  1 Cu   -0.00962   -0.03774   -0.16756
  2 Cu    0.00053    0.00455    0.01448
  3 Cu   -0.06718   -0.03883   -0.07969
  4 Cu   -0.06317    0.08567   -0.01437
  5 Cu    0.05130   -0.06134   -0.11374
  6 Cu    0.00569   -0.00102    0.00243
  7 Cu   -0.02482    0.00210    0.00962
  8 Cu    0.05934   -0.09016    0.00331
  9 Cu   -0.12849    0.09329   -0.07896
 10 Cu    0.00250    0.00635   -0.00880
 11 Cu    0.00565   -0.02359    0.00531
 12 Cu    0.07926   -0.00375    0.02288
 13 Cu   -0.00209    0.11518    0.02353
 14 Cu   -0.00662    0.00100    0.01065
 15 Cu    0.06331   -0.02517   -0.07107
 16 Cu    0.03887    0.05372    0.04162
 17 Cu    0.03876   -0.01697    0.05724
 18 Cu   -0.00157    0.00438   -0.00442
 19 Cu   -0.01395    0.03515   -0.12123
 20 Cu    0.00727    0.01589    0.05311
 21 Cu    0.09885    0.06152   -0.09063
 22 Cu    0.00548   -0.01007    0.00807
 23 Cu   -0.02033    0.00744   -0.00774
 24 Cu   -0.09066   -0.01196    0.01114
 25 Cu    0.02078   -0.03555   -0.03094
 26 Cu    0.01314   -0.01100   -0.01665
 27 Cu   -0.02635    0.03051    0.00858
 28 Cu    0.02706   -0.00161    0.06746
 29 Cu   -0.04878   -0.00305   -0.00784
 30 Cu   -0.00754    0.00102    0.01685
 31 Cu   -0.18037    0.17083    0.11064
 32 Cu   -0.06073   -0.05876    0.05994
 33 Cu    0.00231    0.08066   -0.12390
 34 Cu   -0.00922   -0.01662    0.00308
 35 Cu   -0.03342    0.02314    0.06000
 36 N    -0.07780    0.31102    0.05096
 37 O     0.13408    0.20699    0.00252
 38 C     0.06574    0.30123   -0.00213
 39 N    -0.00592    0.06075   -0.00843

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823973    3.120022   17.983198    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252290    1.765521   19.901387    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535755    2.424972   18.959478    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117940    0.622001   17.431400    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:28:53  -5.62   +inf  -145.858389    2      1      
iter:   2  13:30:37  -6.58  -4.35  -145.858449    2      1      
iter:   3  13:32:20  -7.13  -4.66  -145.858492    2      1      
iter:   4  13:34:04  -6.94  -4.85  -145.858489    2      1      
iter:   5  13:35:48  -7.35  -4.98  -145.858495    2      1      
iter:   6  13:37:29  -7.70  -5.05  -145.858489    2      1      

Converged after 6 iterations.

Dipole moment: (-0.391813, -5.040252, -0.537792) |e|*Ang

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

Kinetic:       -458.660665
Potential:     +337.389841
External:        +0.000000
XC:             -31.243018
Entropy (-ST):   -0.368445
Local:           +6.839576
--------------------------
Free energy:   -146.042711
Extrapolated:  -145.858489

Fermi level: -5.22084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78887    0.22147
  0   207     -5.64815    0.21917
  0   208     -5.53909    0.21337
  0   209     -5.36241    0.17881

  1   206     -5.54180    0.42720
  1   207     -5.29086    0.29699
  1   208     -5.17993    0.17738
  1   209     -5.02305    0.05402



Forces in eV/Ang:
  0 Cu    0.01333    0.00823    0.07950
  1 Cu   -0.00964   -0.03777   -0.16682
  2 Cu    0.00044    0.00457    0.01344
  3 Cu   -0.06613   -0.04050   -0.07909
  4 Cu   -0.06321    0.08568   -0.01387
  5 Cu    0.05130   -0.06135   -0.11313
  6 Cu    0.00550   -0.00117    0.00229
  7 Cu   -0.02592    0.00291    0.00789
  8 Cu    0.05932   -0.09013    0.00388
  9 Cu   -0.12857    0.09330   -0.07837
 10 Cu    0.00245    0.00626   -0.00908
 11 Cu    0.00628   -0.02209    0.00480
 12 Cu    0.07928   -0.00378    0.02338
 13 Cu   -0.00207    0.11519    0.02424
 14 Cu   -0.00635    0.00095    0.00994
 15 Cu    0.06352   -0.02795   -0.07301
 16 Cu    0.03889    0.05372    0.04211
 17 Cu    0.03875   -0.01697    0.05790
 18 Cu   -0.00140    0.00420   -0.00499
 19 Cu   -0.01453    0.03605   -0.12119
 20 Cu    0.00723    0.01593    0.05356
 21 Cu    0.09887    0.06152   -0.09006
 22 Cu    0.00540   -0.00974    0.00789
 23 Cu   -0.01984    0.00745   -0.00705
 24 Cu   -0.09068   -0.01195    0.01160
 25 Cu    0.02082   -0.03557   -0.03034
 26 Cu    0.01297   -0.01094   -0.01648
 27 Cu   -0.02630    0.02998    0.00720
 28 Cu    0.02712   -0.00162    0.06797
 29 Cu   -0.04880   -0.00306   -0.00713
 30 Cu   -0.00742    0.00100    0.01628
 31 Cu   -0.17868    0.17054    0.10665
 32 Cu   -0.06073   -0.05873    0.06039
 33 Cu    0.00231    0.08071   -0.12320
 34 Cu   -0.00913   -0.01658    0.00279
 35 Cu   -0.03450    0.02458    0.06202
 36 N    -0.07983    0.32620    0.04850
 37 O     0.12795    0.21470    0.00463
 38 C     0.05543    0.30522    0.01267
 39 N    -0.00680    0.05688   -0.01133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823659    3.120105   17.983724    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251558    1.765881   19.901805    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535184    2.425312   18.959749    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118216    0.621612   17.431531    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:44:31  -5.30   +inf  -145.858589    2      1      
iter:   2  13:46:15  -6.28  -4.44  -145.858587    2      1      
iter:   3  13:47:59  -6.50  -4.54  -145.858568    2      1      
iter:   4  13:49:43  -7.37  -4.84  -145.858553    2      1      
iter:   5  13:51:28  -7.64  -5.01  -145.858550    2      1      

Converged after 5 iterations.

Dipole moment: (-0.389710, -5.043666, -0.538140) |e|*Ang

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

Kinetic:       -458.684234
Potential:     +337.410812
External:        +0.000000
XC:             -31.239814
Entropy (-ST):   -0.368454
Local:           +6.838912
--------------------------
Free energy:   -146.042777
Extrapolated:  -145.858550

Fermi level: -5.22169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78973    0.22147
  0   207     -5.64900    0.21917
  0   208     -5.53995    0.21337
  0   209     -5.36345    0.17888

  1   206     -5.54270    0.42721
  1   207     -5.29167    0.29695
  1   208     -5.18070    0.17731
  1   209     -5.02391    0.05403



Forces in eV/Ang:
  0 Cu    0.01330    0.00826    0.07847
  1 Cu   -0.00966   -0.03782   -0.16800
  2 Cu    0.00046    0.00448    0.01381
  3 Cu   -0.06408   -0.03915   -0.07715
  4 Cu   -0.06314    0.08564   -0.01497
  5 Cu    0.05124   -0.06130   -0.11425
  6 Cu    0.00572   -0.00115    0.00220
  7 Cu   -0.02622    0.00286    0.00892
  8 Cu    0.05932   -0.09011    0.00276
  9 Cu   -0.12854    0.09329   -0.07934
 10 Cu    0.00244    0.00634   -0.00892
 11 Cu    0.00610   -0.02178    0.00620
 12 Cu    0.07927   -0.00379    0.02235
 13 Cu   -0.00201    0.11516    0.02311
 14 Cu   -0.00653    0.00101    0.01039
 15 Cu    0.06495   -0.02752   -0.07178
 16 Cu    0.03885    0.05369    0.04110
 17 Cu    0.03876   -0.01695    0.05679
 18 Cu   -0.00147    0.00415   -0.00453
 19 Cu   -0.01375    0.03322   -0.11871
 20 Cu    0.00723    0.01594    0.05251
 21 Cu    0.09886    0.06158   -0.09106
 22 Cu    0.00542   -0.00994    0.00764
 23 Cu   -0.02000    0.00731   -0.00652
 24 Cu   -0.09064   -0.01199    0.01058
 25 Cu    0.02075   -0.03557   -0.03125
 26 Cu    0.01310   -0.01099   -0.01649
 27 Cu   -0.02647    0.03057    0.00863
 28 Cu    0.02706   -0.00160    0.06692
 29 Cu   -0.04871   -0.00304   -0.00830
 30 Cu   -0.00757    0.00099    0.01657
 31 Cu   -0.18007    0.17028    0.10954
 32 Cu   -0.06072   -0.05870    0.05940
 33 Cu    0.00232    0.08076   -0.12430
 34 Cu   -0.00912   -0.01655    0.00299
 35 Cu   -0.03434    0.02347    0.06280
 36 N    -0.07763    0.33725    0.03490
 37 O     0.11917    0.21927    0.00031
 38 C     0.04231    0.30022    0.02812
 39 N    -0.00648    0.05471   -0.01543

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.822551    3.120412   17.985297    ( 0.0000,  0.0000,  0.0000)
  37 O      2.248693    1.767043   19.902967    ( 0.0000,  0.0000,  0.0000)
  38 C      2.532912    2.426466   18.960614    ( 0.0000,  0.0000,  0.0000)
  39 N      1.119049    0.620313   17.431857    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:58:54  -4.22   +inf  -145.858866    2      1      
iter:   2  14:00:38  -5.18  -4.04  -145.858683    2      1      
iter:   3  14:02:23  -5.85  -4.23  -145.858620    2      1      
iter:   4  14:04:07  -5.76  -4.34  -145.858617    2      1      
iter:   5  14:05:51  -6.26  -4.41  -145.858595    2      1      
iter:   6  14:07:34  -6.47  -4.50  -145.858583    2      1      
iter:   7  14:09:18  -6.50  -4.68  -145.858591    2      1      
iter:   8  14:11:02  -6.48  -4.84  -145.858582    2      1      
iter:   9  14:12:45  -7.37  -5.08  -145.858581    1      1      
iter:  10  14:14:25  -7.23  -5.11  -145.858578    2      1      
iter:  11  14:16:05  -7.24  -5.21  -145.858577    2      1      
iter:  12  14:17:45  -7.87  -5.23  -145.858580    2      1      

Converged after 12 iterations.

Dipole moment: (-0.383705, -5.053826, -0.541086) |e|*Ang

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

Kinetic:       -458.684812
Potential:     +337.412354
External:        +0.000000
XC:             -31.241174
Entropy (-ST):   -0.368432
Local:           +6.839268
--------------------------
Free energy:   -146.042796
Extrapolated:  -145.858580

Fermi level: -5.22482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79272    0.22147
  0   207     -5.65206    0.21917
  0   208     -5.54310    0.21337
  0   209     -5.36687    0.17898

  1   206     -5.54592    0.42722
  1   207     -5.29487    0.29702
  1   208     -5.18362    0.17708
  1   209     -5.02700    0.05400



Forces in eV/Ang:
  0 Cu    0.01336    0.00826    0.07859
  1 Cu   -0.00968   -0.03772   -0.16791
  2 Cu    0.00033    0.00438    0.01450
  3 Cu   -0.06114   -0.03302   -0.07421
  4 Cu   -0.06319    0.08568   -0.01482
  5 Cu    0.05131   -0.06139   -0.11420
  6 Cu    0.00579   -0.00135    0.00207
  7 Cu   -0.02492    0.00209    0.00961
  8 Cu    0.05930   -0.09015    0.00278
  9 Cu   -0.12853    0.09335   -0.07933
 10 Cu    0.00228    0.00663   -0.00940
 11 Cu    0.00452   -0.02391    0.00615
 12 Cu    0.07920   -0.00374    0.02244
 13 Cu   -0.00205    0.11522    0.02324
 14 Cu   -0.00661    0.00121    0.01068
 15 Cu    0.07240   -0.02842   -0.07649
 16 Cu    0.03880    0.05366    0.04119
 17 Cu    0.03879   -0.01699    0.05679
 18 Cu   -0.00142    0.00398   -0.00442
 19 Cu   -0.01349    0.02312   -0.11290
 20 Cu    0.00728    0.01591    0.05260
 21 Cu    0.09888    0.06157   -0.09102
 22 Cu    0.00566   -0.00993    0.00792
 23 Cu   -0.01916    0.00631   -0.00756
 24 Cu   -0.09064   -0.01200    0.01068
 25 Cu    0.02082   -0.03557   -0.03130
 26 Cu    0.01342   -0.01115   -0.01710
 27 Cu   -0.02558    0.03056    0.00832
 28 Cu    0.02718   -0.00160    0.06697
 29 Cu   -0.04879   -0.00308   -0.00804
 30 Cu   -0.00771    0.00076    0.01719
 31 Cu   -0.18519    0.17456    0.11464
 32 Cu   -0.06076   -0.05864    0.05954
 33 Cu    0.00228    0.08076   -0.12416
 34 Cu   -0.00917   -0.01623    0.00295
 35 Cu   -0.03226    0.01697    0.06622
 36 N    -0.02842    0.36025   -0.05491
 37 O     0.15826    0.21501   -0.03764
 38 C     0.04988    0.22993    0.09692
 39 N    -0.03700    0.09841   -0.03635

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823293    3.120264   17.984283    ( 0.0000,  0.0000,  0.0000)
  37 O      2.250372    1.766390   19.902233    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534228    2.425767   18.960220    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118455    0.621188   17.431533    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:21:54  -4.65   +inf  -145.858873    2      1      
iter:   2  14:23:36  -5.62  -4.12  -145.858721    2      1      
iter:   3  14:25:20  -6.29  -4.30  -145.858667    2      1      
iter:   4  14:27:04  -5.88  -4.40  -145.858647    2      1      
iter:   5  14:28:47  -6.49  -4.49  -145.858617    2      1      
iter:   6  14:30:30  -7.00  -4.67  -145.858623    2      1      
iter:   7  14:32:14  -6.74  -4.77  -145.858625    2      1      
iter:   8  14:33:57  -7.00  -5.01  -145.858615    2      1      
iter:   9  14:35:40  -7.76  -5.09  -145.858613    2      1      

Converged after 9 iterations.

Dipole moment: (-0.387168, -5.047247, -0.539209) |e|*Ang

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

Kinetic:       -458.700823
Potential:     +337.427120
External:        +0.000000
XC:             -31.240682
Entropy (-ST):   -0.368445
Local:           +6.839994
--------------------------
Free energy:   -146.042835
Extrapolated:  -145.858613

Fermi level: -5.22254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79059    0.22147
  0   207     -5.64986    0.21917
  0   208     -5.54071    0.21336
  0   209     -5.36440    0.17892

  1   206     -5.54357    0.42721
  1   207     -5.29251    0.29695
  1   208     -5.18147    0.17722
  1   209     -5.02479    0.05404



Forces in eV/Ang:
  0 Cu    0.01339    0.00820    0.07905
  1 Cu   -0.00945   -0.03804   -0.16718
  2 Cu    0.00034    0.00417    0.01300
  3 Cu   -0.06315   -0.03968   -0.07711
  4 Cu   -0.06319    0.08580   -0.01435
  5 Cu    0.05120   -0.06113   -0.11345
  6 Cu    0.00555   -0.00035    0.00206
  7 Cu   -0.02598    0.00315    0.00783
  8 Cu    0.05937   -0.09015    0.00348
  9 Cu   -0.12854    0.09341   -0.07838
 10 Cu    0.00316    0.00601   -0.00904
 11 Cu    0.00747   -0.02038    0.00521
 12 Cu    0.07928   -0.00385    0.02302
 13 Cu   -0.00225    0.11493    0.02402
 14 Cu   -0.00613   -0.00045    0.00907
 15 Cu    0.06613   -0.03052   -0.07421
 16 Cu    0.03893    0.05373    0.04160
 17 Cu    0.03878   -0.01699    0.05742
 18 Cu   -0.00212    0.00518   -0.00581
 19 Cu   -0.01402    0.03116   -0.11707
 20 Cu    0.00712    0.01595    0.05317
 21 Cu    0.09863    0.06162   -0.09028
 22 Cu    0.00485   -0.00982    0.00801
 23 Cu   -0.02097    0.00893   -0.00655
 24 Cu   -0.09075   -0.01199    0.01129
 25 Cu    0.02082   -0.03566   -0.03034
 26 Cu    0.01303   -0.01146   -0.01704
 27 Cu   -0.02697    0.02948    0.00716
 28 Cu    0.02704   -0.00154    0.06754
 29 Cu   -0.04874   -0.00281   -0.00750
 30 Cu   -0.00682    0.00159    0.01513
 31 Cu   -0.17985    0.17050    0.10737
 32 Cu   -0.06064   -0.05882    0.05992
 33 Cu    0.00252    0.08076   -0.12340
 34 Cu   -0.00931   -0.01637    0.00266
 35 Cu   -0.03468    0.02278    0.06513
 36 N    -0.05622    0.33752    0.00538
 37 O     0.14733    0.20570   -0.01679
 38 C     0.05445    0.26943    0.04693
 39 N    -0.02019    0.07357   -0.02035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824453    3.119965   17.982727    ( 0.0000,  0.0000,  0.0000)
  37 O      2.253435    1.765007   19.900935    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536525    2.424517   18.959368    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117602    0.622475   17.431265    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:41:14  -4.14   +inf  -145.859037    2      1      
iter:   2  14:42:51  -5.12  -3.98  -145.858753    2      1      
iter:   3  14:44:28  -5.78  -4.13  -145.858612    2      1      
iter:   4  14:46:05  -5.04  -4.20  -145.858569    2      1      
iter:   5  14:47:41  -5.83  -4.27  -145.858542    2      1      
iter:   6  14:49:19  -5.98  -4.33  -145.858423    2      1      
iter:   7  14:50:56  -6.35  -4.60  -145.858414    2      1      
iter:   8  14:52:33  -6.34  -4.67  -145.858415    2      1      
iter:   9  14:54:10  -6.86  -4.77  -145.858417    2      1      
iter:  10  14:55:44  -6.93  -4.77  -145.858406    2      1      
iter:  11  14:57:17  -7.21  -5.10  -145.858407    2      1      
iter:  12  14:58:48  -7.94  -5.13  -145.858405    2      1      

Converged after 12 iterations.

Dipole moment: (-0.394052, -5.036282, -0.536489) |e|*Ang

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

Kinetic:       -458.692599
Potential:     +337.419911
External:        +0.000000
XC:             -31.241314
Entropy (-ST):   -0.368442
Local:           +6.839818
--------------------------
Free energy:   -146.042626
Extrapolated:  -145.858405

Fermi level: -5.21941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78743    0.22147
  0   207     -5.64673    0.21917
  0   208     -5.53774    0.21338
  0   209     -5.36090    0.17878

  1   206     -5.54037    0.42720
  1   207     -5.28939    0.29695
  1   208     -5.17855    0.17745
  1   209     -5.02165    0.05403



Forces in eV/Ang:
  0 Cu    0.01336    0.00819    0.07915
  1 Cu   -0.00965   -0.03783   -0.16730
  2 Cu    0.00039    0.00458    0.01298
  3 Cu   -0.06648   -0.04225   -0.07933
  4 Cu   -0.06321    0.08568   -0.01410
  5 Cu    0.05124   -0.06144   -0.11353
  6 Cu    0.00526   -0.00117    0.00226
  7 Cu   -0.02563    0.00305    0.00828
  8 Cu    0.05939   -0.09006    0.00363
  9 Cu   -0.12861    0.09335   -0.07882
 10 Cu    0.00242    0.00621   -0.00878
 11 Cu    0.00725   -0.02124    0.00520
 12 Cu    0.07929   -0.00385    0.02306
 13 Cu   -0.00208    0.11518    0.02383
 14 Cu   -0.00622    0.00069    0.00941
 15 Cu    0.05994   -0.02812   -0.07113
 16 Cu    0.03890    0.05369    0.04184
 17 Cu    0.03881   -0.01704    0.05757
 18 Cu   -0.00145    0.00445   -0.00555
 19 Cu   -0.01429    0.03915   -0.12113
 20 Cu    0.00718    0.01600    0.05320
 21 Cu    0.09888    0.06164   -0.09048
 22 Cu    0.00524   -0.00946    0.00807
 23 Cu   -0.02023    0.00796   -0.00532
 24 Cu   -0.09070   -0.01199    0.01131
 25 Cu    0.02085   -0.03562   -0.03073
 26 Cu    0.01302   -0.01102   -0.01683
 27 Cu   -0.02646    0.02939    0.00758
 28 Cu    0.02711   -0.00168    0.06772
 29 Cu   -0.04879   -0.00309   -0.00749
 30 Cu   -0.00721    0.00115    0.01556
 31 Cu   -0.17694    0.16945    0.10379
 32 Cu   -0.06072   -0.05869    0.06014
 33 Cu    0.00235    0.08075   -0.12366
 34 Cu   -0.00905   -0.01656    0.00263
 35 Cu   -0.03554    0.02597    0.06266
 36 N    -0.08956    0.30662    0.06801
 37 O     0.13199    0.19666    0.01383
 38 C     0.06694    0.32128   -0.02598
 39 N    -0.00512    0.05114   -0.00705

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823968    3.120084   17.983360    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252247    1.765493   19.901462    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535591    2.425040   18.959687    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117942    0.621940   17.431383    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:02:41  -4.98   +inf  -145.858478    2      1      
iter:   2  15:04:17  -5.94  -4.48  -145.858512    2      1      
iter:   3  15:05:55  -6.60  -4.61  -145.858526    2      1      
iter:   4  15:07:32  -6.10  -4.70  -145.858524    2      1      
iter:   5  15:09:08  -7.01  -4.85  -145.858525    2      1      
iter:   6  15:10:45  -6.98  -4.83  -145.858515    2      1      
iter:   7  15:12:22  -6.64  -4.99  -145.858506    2      1      
iter:   8  15:13:59  -7.16  -4.90  -145.858511    2      1      
iter:   9  15:15:33  -7.71  -5.19  -145.858509    2      1      

Converged after 9 iterations.

Dipole moment: (-0.391354, -5.040809, -0.537556) |e|*Ang

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

Kinetic:       -458.674115
Potential:     +337.402666
External:        +0.000000
XC:             -31.241504
Entropy (-ST):   -0.368450
Local:           +6.838670
--------------------------
Free energy:   -146.042734
Extrapolated:  -145.858509

Fermi level: -5.22062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78870    0.22147
  0   207     -5.64798    0.21917
  0   208     -5.53886    0.21337
  0   209     -5.36228    0.17885

  1   206     -5.54161    0.42720
  1   207     -5.29060    0.29696
  1   208     -5.17969    0.17737
  1   209     -5.02287    0.05404



Forces in eV/Ang:
  0 Cu    0.01329    0.00829    0.07929
  1 Cu   -0.00957   -0.03783   -0.16697
  2 Cu    0.00050    0.00431    0.01413
  3 Cu   -0.06611   -0.03923   -0.07890
  4 Cu   -0.06315    0.08570   -0.01424
  5 Cu    0.05132   -0.06121   -0.11324
  6 Cu    0.00575   -0.00025    0.00263
  7 Cu   -0.02489    0.00279    0.00903
  8 Cu    0.05924   -0.09023    0.00360
  9 Cu   -0.12851    0.09328   -0.07823
 10 Cu    0.00307    0.00590   -0.00856
 11 Cu    0.00617   -0.02256    0.00521
 12 Cu    0.07927   -0.00368    0.02310
 13 Cu   -0.00213    0.11506    0.02411
 14 Cu   -0.00645    0.00019    0.01019
 15 Cu    0.06448   -0.02746   -0.07212
 16 Cu    0.03889    0.05377    0.04184
 17 Cu    0.03870   -0.01684    0.05765
 18 Cu   -0.00193    0.00513   -0.00452
 19 Cu   -0.01456    0.03401   -0.12152
 20 Cu    0.00732    0.01581    0.05340
 21 Cu    0.09881    0.06143   -0.09001
 22 Cu    0.00515   -0.01039    0.00864
 23 Cu   -0.02066    0.00871   -0.00765
 24 Cu   -0.09065   -0.01194    0.01139
 25 Cu    0.02081   -0.03559   -0.03035
 26 Cu    0.01306   -0.01130   -0.01675
 27 Cu   -0.02697    0.02910    0.00823
 28 Cu    0.02703   -0.00153    0.06770
 29 Cu   -0.04878   -0.00289   -0.00735
 30 Cu   -0.00730    0.00166    0.01657
 31 Cu   -0.18044    0.17166    0.11008
 32 Cu   -0.06069   -0.05884    0.06014
 33 Cu    0.00232    0.08061   -0.12319
 34 Cu   -0.00945   -0.01674    0.00310
 35 Cu   -0.03346    0.02314    0.06148
 36 N    -0.06764    0.31602    0.03555
 37 O     0.13853    0.19966    0.00197
 38 C     0.07204    0.29525    0.00064
 39 N    -0.01150    0.06459   -0.01571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823713    3.120187   17.983865    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251333    1.765942   19.901935    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535009    2.425460   18.959996    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118253    0.621552   17.431405    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:19:43  -5.09   +inf  -145.858648    2      1      
iter:   2  15:21:20  -6.10  -4.20  -145.858677    2      1      
iter:   3  15:22:57  -6.77  -4.43  -145.858677    1      1      
iter:   4  15:24:34  -5.80  -4.53  -145.858579    2      1      
iter:   5  15:26:10  -6.95  -4.77  -145.858597    2      1      
iter:   6  15:27:48  -7.12  -4.88  -145.858601    2      1      
iter:   7  15:29:21  -7.53  -5.01  -145.858593    2      1      

Converged after 7 iterations.

Dipole moment: (-0.389412, -5.044003, -0.538364) |e|*Ang

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

Kinetic:       -458.674845
Potential:     +337.402928
External:        +0.000000
XC:             -31.240612
Entropy (-ST):   -0.368450
Local:           +6.838162
--------------------------
Free energy:   -146.042818
Extrapolated:  -145.858593

Fermi level: -5.22192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78998    0.22147
  0   207     -5.64922    0.21917
  0   208     -5.54023    0.21338
  0   209     -5.36371    0.17889

  1   206     -5.54296    0.42721
  1   207     -5.29189    0.29694
  1   208     -5.18092    0.17729
  1   209     -5.02419    0.05405



Forces in eV/Ang:
  0 Cu    0.01329    0.00831    0.07827
  1 Cu   -0.00966   -0.03771   -0.16777
  2 Cu    0.00055    0.00454    0.01387
  3 Cu   -0.06476   -0.03916   -0.07736
  4 Cu   -0.06315    0.08565   -0.01520
  5 Cu    0.05136   -0.06129   -0.11403
  6 Cu    0.00582   -0.00102    0.00238
  7 Cu   -0.02589    0.00280    0.00914
  8 Cu    0.05928   -0.09020    0.00255
  9 Cu   -0.12855    0.09323   -0.07916
 10 Cu    0.00247    0.00629   -0.00887
 11 Cu    0.00617   -0.02198    0.00591
 12 Cu    0.07924   -0.00370    0.02214
 13 Cu   -0.00208    0.11522    0.02324
 14 Cu   -0.00666    0.00104    0.01051
 15 Cu    0.06537   -0.02782   -0.07236
 16 Cu    0.03887    0.05373    0.04089
 17 Cu    0.03867   -0.01693    0.05694
 18 Cu   -0.00145    0.00420   -0.00444
 19 Cu   -0.01422    0.03275   -0.11884
 20 Cu    0.00729    0.01584    0.05236
 21 Cu    0.09889    0.06141   -0.09083
 22 Cu    0.00535   -0.01012    0.00796
 23 Cu   -0.01981    0.00724   -0.00651
 24 Cu   -0.09063   -0.01194    0.01032
 25 Cu    0.02084   -0.03556   -0.03116
 26 Cu    0.01313   -0.01099   -0.01625
 27 Cu   -0.02631    0.03033    0.00860
 28 Cu    0.02707   -0.00156    0.06666
 29 Cu   -0.04873   -0.00298   -0.00816
 30 Cu   -0.00768    0.00112    0.01669
 31 Cu   -0.17981    0.17043    0.10894
 32 Cu   -0.06072   -0.05879    0.05918
 33 Cu    0.00229    0.08070   -0.12407
 34 Cu   -0.00909   -0.01669    0.00319
 35 Cu   -0.03423    0.02323    0.06302
 36 N    -0.07507    0.33033    0.03434
 37 O     0.12389    0.21493    0.00194
 38 C     0.05052    0.29735    0.02514
 39 N    -0.00890    0.06211   -0.01520

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823424    3.120228   17.984120    ( 0.0000,  0.0000,  0.0000)
  37 O      2.250703    1.766140   19.902074    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534427    2.425609   18.960256    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118322    0.621389   17.431476    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:34:06  -5.47   +inf  -145.858771    2      1      
iter:   2  15:35:43  -6.45  -4.23  -145.858627    2      1      
iter:   3  15:37:20  -7.03  -4.50  -145.858585    2      1      
iter:   4  15:38:57  -6.67  -4.66  -145.858577    2      1      
iter:   5  15:40:33  -7.24  -5.10  -145.858571    2      1      
iter:   6  15:42:09  -7.24  -5.20  -145.858575    2      1      
iter:   7  15:43:46  -7.84  -5.36  -145.858577    2      1      

Converged after 7 iterations.

Dipole moment: (-0.388556, -5.045374, -0.538594) |e|*Ang

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

Kinetic:       -458.678917
Potential:     +337.405606
External:        +0.000000
XC:             -31.241294
Entropy (-ST):   -0.368446
Local:           +6.840251
--------------------------
Free energy:   -146.042800
Extrapolated:  -145.858577

Fermi level: -5.22190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78987    0.22147
  0   207     -5.64920    0.21917
  0   208     -5.54020    0.21337
  0   209     -5.36370    0.17889

  1   206     -5.54293    0.42721
  1   207     -5.29191    0.29698
  1   208     -5.18087    0.17726
  1   209     -5.02415    0.05404



Forces in eV/Ang:
  0 Cu    0.01326    0.00838    0.07871
  1 Cu   -0.00970   -0.03760   -0.16743
  2 Cu    0.00060    0.00449    0.01416
  3 Cu   -0.06441   -0.03836   -0.07765
  4 Cu   -0.06314    0.08565   -0.01481
  5 Cu    0.05142   -0.06136   -0.11368
  6 Cu    0.00591   -0.00076    0.00261
  7 Cu   -0.02530    0.00282    0.00861
  8 Cu    0.05923   -0.09030    0.00296
  9 Cu   -0.12854    0.09320   -0.07878
 10 Cu    0.00262    0.00624   -0.00852
 11 Cu    0.00596   -0.02225    0.00543
 12 Cu    0.07923   -0.00358    0.02248
 13 Cu   -0.00209    0.11526    0.02354
 14 Cu   -0.00678    0.00074    0.01042
 15 Cu    0.06652   -0.02854   -0.07389
 16 Cu    0.03887    0.05375    0.04130
 17 Cu    0.03862   -0.01688    0.05720
 18 Cu   -0.00170    0.00454   -0.00446
 19 Cu   -0.01387    0.03150   -0.11844
 20 Cu    0.00734    0.01573    0.05278
 21 Cu    0.09895    0.06131   -0.09051
 22 Cu    0.00531   -0.01038    0.00853
 23 Cu   -0.02008    0.00776   -0.00735
 24 Cu   -0.09059   -0.01186    0.01075
 25 Cu    0.02090   -0.03551   -0.03086
 26 Cu    0.01326   -0.01110   -0.01653
 27 Cu   -0.02639    0.02958    0.00794
 28 Cu    0.02705   -0.00153    0.06707
 29 Cu   -0.04877   -0.00301   -0.00783
 30 Cu   -0.00759    0.00141    0.01681
 31 Cu   -0.18145    0.17205    0.11024
 32 Cu   -0.06071   -0.05888    0.05959
 33 Cu    0.00222    0.08063   -0.12368
 34 Cu   -0.00919   -0.01676    0.00320
 35 Cu   -0.03369    0.02146    0.06397
 36 N    -0.06495    0.33206    0.01404
 37 O     0.13482    0.20492   -0.00674
 38 C     0.05714    0.28600    0.02201
 39 N    -0.01873    0.07183   -0.02025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823458    3.120257   17.983980    ( 0.0000,  0.0000,  0.0000)
  37 O      2.250670    1.766106   19.901995    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534366    2.425594   18.960281    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118208    0.621500   17.431402    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:50:01  -5.88   +inf  -145.858585    2      1      
iter:   2  15:51:38  -7.06  -4.62  -145.858602    2      1      
iter:   3  15:53:14  -7.46  -4.77  -145.858602    2      1      

Converged after 3 iterations.

Dipole moment: (-0.391030, -5.042905, -0.538183) |e|*Ang

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

Kinetic:       -458.712688
Potential:     +337.437886
External:        +0.000000
XC:             -31.238338
Entropy (-ST):   -0.368429
Local:           +6.838752
--------------------------
Free energy:   -146.042816
Extrapolated:  -145.858602

Fermi level: -5.22082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78861    0.22146
  0   207     -5.64806    0.21917
  0   208     -5.53907    0.21337
  0   209     -5.36234    0.17880

  1   206     -5.54175    0.42719
  1   207     -5.29092    0.29707
  1   208     -5.17976    0.17724
  1   209     -5.02293    0.05397



Forces in eV/Ang:
  0 Cu    0.01375    0.00762    0.08128
  1 Cu   -0.00937   -0.03863   -0.16709
  2 Cu   -0.00018    0.00397    0.01351
  3 Cu   -0.06531   -0.03406   -0.07826
  4 Cu   -0.06347    0.08587   -0.01144
  5 Cu    0.05076   -0.06141   -0.11352
  6 Cu    0.00425   -0.00293    0.00054
  7 Cu   -0.02628   -0.00007    0.00931
  8 Cu    0.05982   -0.08940    0.00574
  9 Cu   -0.12862    0.09404   -0.07916
 10 Cu    0.00170    0.00766   -0.01145
 11 Cu    0.00349   -0.02632    0.00458
 12 Cu    0.07928   -0.00463    0.02552
 13 Cu   -0.00208    0.11469    0.02453
 14 Cu   -0.00524    0.00167    0.01025
 15 Cu    0.06712   -0.02367   -0.07583
 16 Cu    0.03874    0.05337    0.04388
 17 Cu    0.03946   -0.01746    0.05796
 18 Cu   -0.00024    0.00283   -0.00625
 19 Cu   -0.01275    0.02920   -0.11755
 20 Cu    0.00675    0.01682    0.05524
 21 Cu    0.09847    0.06273   -0.09078
 22 Cu    0.00589   -0.00707    0.00572
 23 Cu   -0.01932    0.00532   -0.00840
 24 Cu   -0.09102   -0.01246    0.01378
 25 Cu    0.02056   -0.03603   -0.03072
 26 Cu    0.01279   -0.01111   -0.01810
 27 Cu   -0.02520    0.03460    0.00680
 28 Cu    0.02755   -0.00200    0.06998
 29 Cu   -0.04894   -0.00322   -0.00661
 30 Cu   -0.00732   -0.00112    0.01656
 31 Cu   -0.18241    0.17288    0.11060
 32 Cu   -0.06078   -0.05787    0.06226
 33 Cu    0.00280    0.08126   -0.12381
 34 Cu   -0.00892   -0.01499    0.00133
 35 Cu   -0.03168    0.01857    0.06298
 36 N    -0.05555    0.31720    0.00852
 37 O     0.14256    0.19588   -0.00476
 38 C     0.06909    0.28564    0.01040
 39 N    -0.02894    0.08587   -0.02174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.827952    3.123305   17.967438    ( 0.0000,  0.0000,  0.0000)
  37 O      2.247834    1.761834   19.892742    ( 0.0000,  0.0000,  0.0000)
  38 C      2.528330    2.423745   18.962817    ( 0.0000,  0.0000,  0.0000)
  39 N      1.104608    0.634982   17.422882    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:05:13  -2.57   +inf  -145.862030    3      1      
iter:   2  16:06:51  -3.54  -3.10  -145.858279    2      1      
iter:   3  16:08:28  -3.42  -3.14  -145.840667    3      1      
iter:   4  16:10:04  -4.07  -3.31  -145.838209    2      1      
iter:   5  16:11:40  -4.96  -3.47  -145.839651    2      1      
iter:   6  16:13:17  -4.14  -3.39  -145.836429    2      1      
iter:   7  16:14:53  -4.32  -3.61  -145.836894    2      1      
iter:   8  16:16:30  -5.12  -3.58  -145.836843    2      1      
iter:   9  16:18:06  -4.55  -3.58  -145.836157    3      1      
iter:  10  16:19:43  -4.62  -3.83  -145.835267    2      1      
iter:  11  16:21:19  -5.52  -4.04  -145.835235    2      1      
iter:  12  16:22:55  -5.03  -4.06  -145.835205    2      1      
iter:  13  16:24:32  -5.59  -4.12  -145.835117    2      1      
iter:  14  16:26:08  -5.97  -4.30  -145.835102    2      1      
iter:  15  16:27:45  -6.38  -4.34  -145.835113    2      1      
iter:  16  16:29:21  -5.83  -4.39  -145.835167    2      1      
iter:  17  16:30:58  -6.12  -4.38  -145.835186    2      1      
iter:  18  16:32:35  -6.63  -4.52  -145.835177    2      1      
iter:  19  16:34:12  -6.27  -4.62  -145.835120    2      1      
iter:  20  16:35:47  -6.78  -4.77  -145.835117    2      1      
iter:  21  16:37:21  -6.85  -4.77  -145.835112    2      1      
iter:  22  16:38:54  -6.95  -4.79  -145.835116    2      1      
iter:  23  16:40:25  -7.54  -4.79  -145.835125    2      1      

Converged after 23 iterations.

Dipole moment: (-0.459321, -4.940796, -0.485173) |e|*Ang

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

Kinetic:       -459.316557
Potential:     +337.932328
External:        +0.000000
XC:             -31.090424
Entropy (-ST):   -0.368759
Local:           +6.823908
--------------------------
Free energy:   -146.019505
Extrapolated:  -145.835125

Fermi level: -5.16350

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72903    0.22145
  0   207     -5.59075    0.21917
  0   208     -5.48325    0.21350
  0   209     -5.30067    0.17726

  1   206     -5.48295    0.42695
  1   207     -5.23247    0.29596
  1   208     -5.12490    0.17986
  1   209     -4.96603    0.05417



Forces in eV/Ang:
  0 Cu    0.01339    0.00790    0.07843
  1 Cu   -0.00994   -0.03883   -0.16830
  2 Cu   -0.00002    0.00532    0.00992
  3 Cu   -0.16827   -0.11246   -0.16035
  4 Cu   -0.06284    0.08554   -0.01366
  5 Cu    0.05028   -0.06168   -0.11454
  6 Cu    0.00292   -0.00040    0.00318
  7 Cu   -0.02938    0.00240    0.01231
  8 Cu    0.06000   -0.08920    0.00356
  9 Cu   -0.12890    0.09347   -0.07987
 10 Cu    0.00285    0.00469   -0.00917
 11 Cu    0.01002   -0.02657    0.00205
 12 Cu    0.07949   -0.00474    0.02238
 13 Cu   -0.00197    0.11444    0.02288
 14 Cu   -0.00320    0.00027    0.00790
 15 Cu   -0.00165   -0.00058   -0.03593
 16 Cu    0.03890    0.05370    0.04130
 17 Cu    0.04000   -0.01723    0.05690
 18 Cu    0.00020    0.00561   -0.00891
 19 Cu   -0.00562    0.14193   -0.18246
 20 Cu    0.00642    0.01645    0.05266
 21 Cu    0.09866    0.06281   -0.09188
 22 Cu    0.00397   -0.00695    0.00910
 23 Cu   -0.02694    0.01569   -0.00496
 24 Cu   -0.09088   -0.01218    0.01128
 25 Cu    0.02111   -0.03605   -0.03224
 26 Cu    0.01072   -0.01074   -0.01696
 27 Cu   -0.03301    0.03269    0.01041
 28 Cu    0.02692   -0.00219    0.06819
 29 Cu   -0.04886   -0.00274   -0.00827
 30 Cu   -0.00607    0.00084    0.01621
 31 Cu   -0.16133    0.15251    0.10478
 32 Cu   -0.06054   -0.05846    0.05981
 33 Cu    0.00285    0.08064   -0.12514
 34 Cu   -0.00936   -0.01803    0.00130
 35 Cu   -0.04717    0.08003    0.02144
 36 N    -0.44796   -0.43238    1.22926
 37 O    -0.03461   -0.13553    0.53665
 38 C     0.55896    1.32629   -1.61118
 39 N     0.30998   -0.20476    0.10160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823600    3.120315   17.983673    ( 0.0000,  0.0000,  0.0000)
  37 O      2.250645    1.766050   19.901885    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534362    2.425626   18.960270    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118042    0.621743   17.431229    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:46:46  -2.59   +inf  -145.881023    3      1      
iter:   2  16:48:23  -3.57  -3.12  -145.877578    2      1      
iter:   3  16:50:00  -3.45  -3.15  -145.863000    3      1      
iter:   4  16:51:37  -4.05  -3.31  -145.861913    2      1      
iter:   5  16:53:14  -4.96  -3.47  -145.863201    2      1      
iter:   6  16:54:51  -4.16  -3.39  -145.859419    2      1      
iter:   7  16:56:27  -4.34  -3.63  -145.859922    2      1      
iter:   8  16:58:04  -5.07  -3.60  -145.859972    2      1      
iter:   9  16:59:40  -4.56  -3.60  -145.858760    2      1      
iter:  10  17:01:16  -4.71  -3.88  -145.858755    2      1      
iter:  11  17:02:53  -5.49  -4.04  -145.858728    2      1      
iter:  12  17:04:30  -5.30  -4.07  -145.858634    2      1      
iter:  13  17:06:06  -5.39  -4.19  -145.858818    2      1      
iter:  14  17:07:43  -6.26  -4.29  -145.858748    2      1      
iter:  15  17:09:21  -6.32  -4.34  -145.858643    2      1      
iter:  16  17:10:57  -5.79  -4.43  -145.858581    2      1      
iter:  17  17:12:34  -6.26  -4.58  -145.858565    2      1      
iter:  18  17:14:12  -7.11  -4.60  -145.858563    2      1      
iter:  19  17:15:49  -6.51  -4.62  -145.858595    2      1      
iter:  20  17:17:27  -7.09  -4.91  -145.858588    2      1      
iter:  21  17:19:02  -7.41  -4.85  -145.858588    2      1      

Converged after 21 iterations.

Dipole moment: (-0.390740, -5.042432, -0.537795) |e|*Ang

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

Kinetic:       -458.800870
Potential:     +337.514305
External:        +0.000000
XC:             -31.226677
Entropy (-ST):   -0.368445
Local:           +6.838876
--------------------------
Free energy:   -146.042811
Extrapolated:  -145.858588

Fermi level: -5.22078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78871    0.22147
  0   207     -5.64807    0.21917
  0   208     -5.53907    0.21337
  0   209     -5.36239    0.17883

  1   206     -5.54173    0.42720
  1   207     -5.29082    0.29701
  1   208     -5.17982    0.17733
  1   209     -5.02302    0.05403



Forces in eV/Ang:
  0 Cu    0.01325    0.00834    0.07945
  1 Cu   -0.00973   -0.03746   -0.16630
  2 Cu    0.00013    0.00495    0.01398
  3 Cu   -0.06663   -0.04114   -0.08049
  4 Cu   -0.06336    0.08562   -0.01416
  5 Cu    0.05164   -0.06160   -0.11251
  6 Cu    0.00603   -0.00217    0.00382
  7 Cu   -0.02677    0.00421    0.00688
  8 Cu    0.05925   -0.09034    0.00360
  9 Cu   -0.12864    0.09334   -0.07849
 10 Cu    0.00138    0.00643   -0.00790
 11 Cu    0.00655   -0.02216    0.00597
 12 Cu    0.07933   -0.00364    0.02320
 13 Cu   -0.00203    0.11555    0.02436
 14 Cu   -0.00707    0.00162    0.01012
 15 Cu    0.06638   -0.02924   -0.07400
 16 Cu    0.03890    0.05373    0.04200
 17 Cu    0.03869   -0.01701    0.05874
 18 Cu   -0.00142    0.00371   -0.00412
 19 Cu   -0.01349    0.03474   -0.12191
 20 Cu    0.00734    0.01588    0.05339
 21 Cu    0.09918    0.06136   -0.08968
 22 Cu    0.00593   -0.01011    0.00870
 23 Cu   -0.01956    0.00714   -0.00679
 24 Cu   -0.09067   -0.01183    0.01140
 25 Cu    0.02084   -0.03557   -0.02989
 26 Cu    0.01392   -0.01077   -0.01584
 27 Cu   -0.02625    0.02931    0.00790
 28 Cu    0.02725   -0.00163    0.06774
 29 Cu   -0.04905   -0.00329   -0.00671
 30 Cu   -0.00783    0.00140    0.01612
 31 Cu   -0.18005    0.17208    0.10901
 32 Cu   -0.06075   -0.05880    0.06025
 33 Cu    0.00207    0.08067   -0.12254
 34 Cu   -0.00853   -0.01648    0.00392
 35 Cu   -0.03405    0.02228    0.06388
 36 N    -0.06523    0.31915    0.02873
 37 O     0.14275    0.20207   -0.00245
 38 C     0.07124    0.29865   -0.00293
 39 N    -0.01256    0.06461   -0.01745

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823721    3.120325   17.983555    ( 0.0000,  0.0000,  0.0000)
  37 O      2.250774    1.766017   19.901796    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534451    2.425605   18.960230    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118061    0.621762   17.431194    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:25:30  -5.75   +inf  -145.858594    2      1      
iter:   2  17:27:07  -6.91  -4.26  -145.858612    2      1      
iter:   3  17:28:45  -7.41  -4.39  -145.858611    2      1      

Converged after 3 iterations.

Dipole moment: (-0.391267, -5.041123, -0.536302) |e|*Ang

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

Kinetic:       -458.411973
Potential:     +337.163993
External:        +0.000000
XC:             -31.265321
Entropy (-ST):   -0.368458
Local:           +6.838919
--------------------------
Free energy:   -146.042840
Extrapolated:  -145.858611

Fermi level: -5.22023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78808    0.22147
  0   207     -5.64752    0.21917
  0   208     -5.53886    0.21340
  0   209     -5.36207    0.17891

  1   206     -5.54143    0.42724
  1   207     -5.29002    0.29676
  1   208     -5.17917    0.17722
  1   209     -5.02252    0.05405



Forces in eV/Ang:
  0 Cu    0.01396    0.00761    0.07671
  1 Cu   -0.00854   -0.03949   -0.17141
  2 Cu    0.00104    0.00385    0.01372
  3 Cu   -0.06287   -0.03331   -0.07519
  4 Cu   -0.06291    0.08615   -0.01574
  5 Cu    0.05030   -0.05998   -0.11807
  6 Cu    0.00453    0.00037   -0.00078
  7 Cu   -0.02630   -0.00067    0.01174
  8 Cu    0.05986   -0.08924    0.00182
  9 Cu   -0.12823    0.09390   -0.08151
 10 Cu    0.00532    0.00704   -0.01145
 11 Cu    0.00450   -0.02516    0.00490
 12 Cu    0.07909   -0.00475    0.02155
 13 Cu   -0.00276    0.11357    0.02088
 14 Cu   -0.00419   -0.00118    0.01143
 15 Cu    0.06324   -0.02142   -0.07229
 16 Cu    0.03875    0.05352    0.03954
 17 Cu    0.03932   -0.01732    0.05302
 18 Cu   -0.00169    0.00450   -0.00646
 19 Cu   -0.01154    0.02792   -0.11503
 20 Cu    0.00663    0.01659    0.05136
 21 Cu    0.09721    0.06255   -0.09444
 22 Cu    0.00355   -0.00755    0.00586
 23 Cu   -0.02107    0.00801   -0.00812
 24 Cu   -0.09104   -0.01276    0.00962
 25 Cu    0.02050   -0.03611   -0.03491
 26 Cu    0.01092   -0.01189   -0.01827
 27 Cu   -0.02776    0.03504    0.00825
 28 Cu    0.02696   -0.00165    0.06579
 29 Cu   -0.04832   -0.00194   -0.01126
 30 Cu   -0.00638   -0.00103    0.01667
 31 Cu   -0.18395    0.17060    0.11366
 32 Cu   -0.06072   -0.05820    0.05803
 33 Cu    0.00369    0.08102   -0.12843
 34 Cu   -0.01025   -0.01568    0.00146
 35 Cu   -0.03178    0.01940    0.06370
 36 N    -0.06526    0.29347    0.04712
 37 O     0.14393    0.19367    0.00073
 38 C     0.07976    0.30072   -0.01764
 39 N    -0.01346    0.07206   -0.00661

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823895    3.120227   17.983682    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251155    1.766018   19.901804    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534823    2.425576   18.960097    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118339    0.621582   17.431404    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:40:42  -4.43   +inf  -145.860421    2      1      
iter:   2  17:42:21  -5.71  -3.64  -145.859716    2      1      
iter:   3  17:43:58  -4.91  -3.76  -145.858659    3      1      
iter:   4  17:45:35  -6.02  -4.33  -145.858686    2      1      
iter:   5  17:47:12  -6.48  -4.43  -145.858669    2      1      
iter:   6  17:48:47  -5.67  -4.46  -145.858590    2      1      
iter:   7  17:50:20  -6.06  -4.91  -145.858606    2      1      
iter:   8  17:51:51  -7.09  -5.00  -145.858606    2      1      
iter:   9  17:53:23  -6.84  -5.15  -145.858606    2      1      
iter:  10  17:54:54  -7.54  -5.32  -145.858603    2      1      

Converged after 10 iterations.

Dipole moment: (-0.389885, -5.043806, -0.537729) |e|*Ang

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

Kinetic:       -458.677270
Potential:     +337.402719
External:        +0.000000
XC:             -31.239884
Entropy (-ST):   -0.368448
Local:           +6.840056
--------------------------
Free energy:   -146.042827
Extrapolated:  -145.858603

Fermi level: -5.22099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78895    0.22147
  0   207     -5.64828    0.21917
  0   208     -5.53931    0.21338
  0   209     -5.36265    0.17885

  1   206     -5.54199    0.42720
  1   207     -5.29101    0.29699
  1   208     -5.17997    0.17727
  1   209     -5.02322    0.05403



Forces in eV/Ang:
  0 Cu    0.01324    0.00831    0.07888
  1 Cu   -0.00978   -0.03764   -0.16716
  2 Cu    0.00043    0.00457    0.01403
  3 Cu   -0.06432   -0.03891   -0.07822
  4 Cu   -0.06318    0.08564   -0.01458
  5 Cu    0.05142   -0.06146   -0.11345
  6 Cu    0.00578   -0.00140    0.00265
  7 Cu   -0.02527    0.00291    0.00748
  8 Cu    0.05928   -0.09020    0.00322
  9 Cu   -0.12860    0.09327   -0.07878
 10 Cu    0.00201    0.00639   -0.00873
 11 Cu    0.00610   -0.02204    0.00494
 12 Cu    0.07925   -0.00370    0.02274
 13 Cu   -0.00204    0.11531    0.02373
 14 Cu   -0.00689    0.00115    0.01010
 15 Cu    0.06616   -0.02881   -0.07424
 16 Cu    0.03886    0.05372    0.04146
 17 Cu    0.03868   -0.01693    0.05762
 18 Cu   -0.00151    0.00411   -0.00450
 19 Cu   -0.01379    0.03352   -0.11949
 20 Cu    0.00727    0.01584    0.05294
 21 Cu    0.09906    0.06142   -0.09041
 22 Cu    0.00564   -0.01009    0.00807
 23 Cu   -0.01986    0.00720   -0.00757
 24 Cu   -0.09062   -0.01191    0.01097
 25 Cu    0.02091   -0.03560   -0.03058
 26 Cu    0.01350   -0.01100   -0.01650
 27 Cu   -0.02577    0.02958    0.00704
 28 Cu    0.02712   -0.00159    0.06730
 29 Cu   -0.04882   -0.00308   -0.00762
 30 Cu   -0.00767    0.00129    0.01641
 31 Cu   -0.18053    0.17145    0.10876
 32 Cu   -0.06070   -0.05877    0.05980
 33 Cu    0.00218    0.08075   -0.12345
 34 Cu   -0.00886   -0.01654    0.00333
 35 Cu   -0.03416    0.02300    0.06259
 36 N    -0.06952    0.31234    0.04262
 37 O     0.14390    0.19816    0.00337
 38 C     0.07465    0.29603    0.00041
 39 N    -0.01486    0.06532   -0.01382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.826875    3.118772   17.986449    ( 0.0000,  0.0000,  0.0000)
  37 O      2.258375    1.765936   19.902782    ( 0.0000,  0.0000,  0.0000)
  38 C      2.542068    2.424954   18.958177    ( 0.0000,  0.0000,  0.0000)
  39 N      1.123568    0.617541   17.434348    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:47  -3.33   +inf  -145.859277    3      1      
iter:   2  18:00:24  -4.28  -3.55  -145.858705    2      1      
iter:   3  18:02:02  -4.84  -3.61  -145.857899    2      1      
iter:   4  18:03:39  -4.44  -3.71  -145.857715    3      1      
iter:   5  18:05:17  -5.42  -3.90  -145.857828    2      1      
iter:   6  18:06:48  -4.81  -3.87  -145.857142    2      1      
iter:   7  18:08:19  -5.18  -4.17  -145.857161    2      1      
iter:   8  18:09:51  -5.78  -4.15  -145.857047    2      1      
iter:   9  18:11:23  -5.64  -4.31  -145.857060    2      1      
iter:  10  18:12:54  -5.96  -4.50  -145.857063    2      1      
iter:  11  18:14:26  -6.09  -4.54  -145.857087    2      1      
iter:  12  18:15:58  -6.30  -4.65  -145.857080    2      1      
iter:  13  18:17:31  -7.25  -4.76  -145.857074    2      1      
iter:  14  18:19:04  -6.57  -4.81  -145.857049    2      1      
iter:  15  18:20:32  -7.16  -4.94  -145.857039    2      1      
iter:  16  18:21:57  -7.18  -4.99  -145.857029    2      1      
iter:  17  18:23:20  -6.76  -5.03  -145.857028    2      1      
iter:  18  18:24:42  -7.41  -5.09  -145.857030    2      1      

Converged after 18 iterations.

Dipole moment: (-0.368003, -5.076712, -0.550384) |e|*Ang

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

Kinetic:       -458.523323
Potential:     +337.285192
External:        +0.000000
XC:             -31.280776
Entropy (-ST):   -0.368409
Local:           +6.846082
--------------------------
Free energy:   -146.041235
Extrapolated:  -145.857030

Fermi level: -5.23479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80398    0.22148
  0   207     -5.66248    0.21918
  0   208     -5.55272    0.21334
  0   209     -5.37697    0.17903

  1   206     -5.55636    0.42730
  1   207     -5.30520    0.29737
  1   208     -5.19300    0.17645
  1   209     -5.03683    0.05394



Forces in eV/Ang:
  0 Cu    0.01341    0.00815    0.07892
  1 Cu   -0.00968   -0.03781   -0.16775
  2 Cu    0.00022    0.00367    0.01450
  3 Cu   -0.02412   -0.01228   -0.04447
  4 Cu   -0.06311    0.08570   -0.01437
  5 Cu    0.05136   -0.06134   -0.11420
  6 Cu    0.00490   -0.00127    0.00237
  7 Cu   -0.02743    0.00298    0.00942
  8 Cu    0.05907   -0.09014    0.00352
  9 Cu   -0.12871    0.09334   -0.07931
 10 Cu    0.00339    0.00622   -0.00814
 11 Cu    0.00465   -0.02164    0.00803
 12 Cu    0.07917   -0.00384    0.02319
 13 Cu   -0.00206    0.11535    0.02353
 14 Cu   -0.00542    0.00023    0.01201
 15 Cu    0.09337   -0.03866   -0.08795
 16 Cu    0.03870    0.05377    0.04156
 17 Cu    0.03857   -0.01681    0.05717
 18 Cu   -0.00140    0.00427   -0.00368
 19 Cu   -0.01619   -0.00056   -0.10136
 20 Cu    0.00748    0.01592    0.05303
 21 Cu    0.09907    0.06145   -0.09087
 22 Cu    0.00496   -0.00917    0.00785
 23 Cu   -0.01973    0.00725   -0.00591
 24 Cu   -0.09057   -0.01221    0.01125
 25 Cu    0.02088   -0.03559   -0.03135
 26 Cu    0.01282   -0.01107   -0.01647
 27 Cu   -0.02683    0.03154    0.00909
 28 Cu    0.02719   -0.00135    0.06764
 29 Cu   -0.04886   -0.00297   -0.00785
 30 Cu   -0.00697    0.00033    0.01702
 31 Cu   -0.17990    0.17375    0.10552
 32 Cu   -0.06083   -0.05856    0.05992
 33 Cu    0.00217    0.08092   -0.12394
 34 Cu   -0.00941   -0.01565    0.00339
 35 Cu   -0.02910    0.00840    0.07153
 36 N    -0.00686    0.54399   -0.29792
 37 O     0.17280    0.28481   -0.11649
 38 C    -0.08055    0.02937    0.42056
 39 N    -0.12864    0.12304   -0.12079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824168    3.120131   17.983804    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251882    1.765932   19.901872    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535515    2.425485   18.959927    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118638    0.621307   17.431540    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:28:14  -3.39   +inf  -145.863087    3      1      
iter:   2  18:29:40  -4.35  -3.55  -145.862217    2      1      
iter:   3  18:31:06  -4.49  -3.60  -145.859667    3      1      
iter:   4  18:32:31  -4.51  -3.80  -145.859002    3      1      
iter:   5  18:33:56  -5.44  -3.92  -145.859164    2      1      
iter:   6  18:35:21  -4.90  -3.89  -145.858727    2      1      
iter:   7  18:36:46  -5.26  -4.18  -145.858871    2      1      
iter:   8  18:38:12  -5.64  -4.18  -145.858907    2      1      
iter:   9  18:39:37  -5.64  -4.22  -145.858900    2      1      
iter:  10  18:41:02  -5.78  -4.37  -145.858682    2      1      
iter:  11  18:42:27  -6.46  -4.51  -145.858667    2      1      
iter:  12  18:43:52  -5.88  -4.55  -145.858624    2      1      
iter:  13  18:45:17  -6.44  -4.69  -145.858621    2      1      
iter:  14  18:46:42  -7.09  -4.73  -145.858623    2      1      
iter:  15  18:48:07  -7.74  -4.84  -145.858624    2      1      

Converged after 15 iterations.

Dipole moment: (-0.388843, -5.045702, -0.539112) |e|*Ang

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

Kinetic:       -458.672515
Potential:     +337.405040
External:        +0.000000
XC:             -31.243408
Entropy (-ST):   -0.368468
Local:           +6.836493
--------------------------
Free energy:   -146.042857
Extrapolated:  -145.858624

Fermi level: -5.22237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79055    0.22147
  0   207     -5.64978    0.21917
  0   208     -5.54069    0.21338
  0   209     -5.36401    0.17884

  1   206     -5.54345    0.42722
  1   207     -5.29237    0.29698
  1   208     -5.18131    0.17723
  1   209     -5.02458    0.05402



Forces in eV/Ang:
  0 Cu    0.01340    0.00826    0.07891
  1 Cu   -0.00986   -0.03782   -0.16755
  2 Cu    0.00004    0.00480    0.01261
  3 Cu   -0.06354   -0.04504   -0.07957
  4 Cu   -0.06293    0.08567   -0.01421
  5 Cu    0.05130   -0.06144   -0.11409
  6 Cu    0.00522   -0.00116    0.00295
  7 Cu   -0.03000    0.00509    0.00619
  8 Cu    0.05930   -0.09000    0.00359
  9 Cu   -0.12869    0.09327   -0.07921
 10 Cu    0.00310    0.00599   -0.00867
 11 Cu    0.00620   -0.02115    0.00853
 12 Cu    0.07913   -0.00393    0.02305
 13 Cu   -0.00212    0.11519    0.02347
 14 Cu   -0.00565    0.00069    0.01026
 15 Cu    0.06564   -0.02761   -0.06660
 16 Cu    0.03871    0.05367    0.04152
 17 Cu    0.03877   -0.01692    0.05717
 18 Cu   -0.00134    0.00436   -0.00483
 19 Cu   -0.00883    0.03334   -0.12271
 20 Cu    0.00718    0.01590    0.05313
 21 Cu    0.09904    0.06161   -0.09089
 22 Cu    0.00469   -0.00914    0.00861
 23 Cu   -0.02147    0.00881   -0.00816
 24 Cu   -0.09059   -0.01213    0.01134
 25 Cu    0.02107   -0.03578   -0.03143
 26 Cu    0.01304   -0.01114   -0.01687
 27 Cu   -0.02810    0.03107    0.00822
 28 Cu    0.02705   -0.00149    0.06777
 29 Cu   -0.04888   -0.00286   -0.00782
 30 Cu   -0.00734    0.00080    0.01665
 31 Cu   -0.18041    0.16856    0.11711
 32 Cu   -0.06066   -0.05866    0.06000
 33 Cu    0.00224    0.08084   -0.12392
 34 Cu   -0.00938   -0.01639    0.00307
 35 Cu   -0.03290    0.02439    0.06206
 36 N    -0.05254    0.31650    0.03391
 37 O     0.14984    0.20317   -0.00577
 38 C     0.08454    0.27321    0.03225
 39 N    -0.00565    0.05575   -0.01084

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824418    3.120129   17.983912    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252343    1.765822   19.901871    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536103    2.425343   18.959952    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118866    0.620996   17.431593    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.96   +inf  -145.859154    2      1      
iter:   2  18:57:24  -6.18  -4.37  -145.859008    2      1      
iter:   3  18:58:49  -5.51  -4.45  -145.858637    2      1      
iter:   4  19:00:14  -6.03  -4.84  -145.858614    2      1      
iter:   5  19:01:39  -6.41  -4.92  -145.858607    2      1      
iter:   6  19:03:04  -7.25  -5.11  -145.858615    2      1      
iter:   7  19:04:27  -7.61  -5.26  -145.858623    2      1      

Converged after 7 iterations.

Dipole moment: (-0.386910, -5.048519, -0.538854) |e|*Ang

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

Kinetic:       -458.673224
Potential:     +337.400768
External:        +0.000000
XC:             -31.242417
Entropy (-ST):   -0.368429
Local:           +6.840464
--------------------------
Free energy:   -146.042837
Extrapolated:  -145.858623

Fermi level: -5.22193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79005    0.22147
  0   207     -5.64930    0.21917
  0   208     -5.54023    0.21338
  0   209     -5.36359    0.17884

  1   206     -5.54301    0.42722
  1   207     -5.29202    0.29706
  1   208     -5.18080    0.17716
  1   209     -5.02412    0.05401



Forces in eV/Ang:
  0 Cu    0.01328    0.00828    0.07989
  1 Cu   -0.01004   -0.03763   -0.16733
  2 Cu    0.00058    0.00404    0.01354
  3 Cu   -0.06137   -0.03518   -0.07473
  4 Cu   -0.06308    0.08568   -0.01344
  5 Cu    0.05137   -0.06150   -0.11364
  6 Cu    0.00524   -0.00115    0.00148
  7 Cu   -0.02500    0.00204    0.00919
  8 Cu    0.05930   -0.09017    0.00419
  9 Cu   -0.12860    0.09317   -0.07871
 10 Cu    0.00221    0.00638   -0.00937
 11 Cu    0.00500   -0.02268    0.00507
 12 Cu    0.07919   -0.00381    0.02371
 13 Cu   -0.00198    0.11518    0.02380
 14 Cu   -0.00643    0.00099    0.01035
 15 Cu    0.06931   -0.02919   -0.07690
 16 Cu    0.03871    0.05376    0.04246
 17 Cu    0.03850   -0.01676    0.05748
 18 Cu   -0.00110    0.00425   -0.00532
 19 Cu   -0.01430    0.02888   -0.11582
 20 Cu    0.00732    0.01582    0.05386
 21 Cu    0.09909    0.06140   -0.09040
 22 Cu    0.00542   -0.00969    0.00736
 23 Cu   -0.01968    0.00707   -0.00667
 24 Cu   -0.09052   -0.01205    0.01198
 25 Cu    0.02110   -0.03560   -0.03077
 26 Cu    0.01308   -0.01099   -0.01721
 27 Cu   -0.02591    0.03045    0.00755
 28 Cu    0.02717   -0.00151    0.06826
 29 Cu   -0.04863   -0.00299   -0.00748
 30 Cu   -0.00754    0.00103    0.01646
 31 Cu   -0.18069    0.17253    0.10733
 32 Cu   -0.06080   -0.05864    0.06082
 33 Cu    0.00213    0.08088   -0.12350
 34 Cu   -0.00892   -0.01655    0.00225
 35 Cu   -0.03308    0.02016    0.06429
 36 N    -0.06643    0.32949    0.01125
 37 O     0.14627    0.20737   -0.01117
 38 C     0.06121    0.27182    0.03648
 39 N    -0.02874    0.07761   -0.02665

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824475    3.120151   17.983927    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252644    1.765668   19.901783    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536485    2.425124   18.960081    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118757    0.620951   17.431401    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:09:19  -5.71   +inf  -145.858705    2      1      
iter:   2  19:10:44  -6.74  -4.48  -145.858659    2      1      
iter:   3  19:12:10  -6.91  -4.59  -145.858609    2      1      
iter:   4  19:13:35  -6.61  -4.83  -145.858606    2      1      
iter:   5  19:15:01  -6.94  -5.06  -145.858604    2      1      
iter:   6  19:16:25  -7.46  -5.13  -145.858603    2      1      

Converged after 6 iterations.

Dipole moment: (-0.386690, -5.048948, -0.538507) |e|*Ang

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

Kinetic:       -458.677544
Potential:     +337.405258
External:        +0.000000
XC:             -31.243832
Entropy (-ST):   -0.368429
Local:           +6.841729
--------------------------
Free energy:   -146.042818
Extrapolated:  -145.858603

Fermi level: -5.22175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78985    0.22147
  0   207     -5.64912    0.21917
  0   208     -5.54011    0.21338
  0   209     -5.36338    0.17884

  1   206     -5.54284    0.42722
  1   207     -5.29180    0.29703
  1   208     -5.18062    0.17716
  1   209     -5.02396    0.05402



Forces in eV/Ang:
  0 Cu    0.01329    0.00827    0.07918
  1 Cu   -0.00992   -0.03769   -0.16767
  2 Cu    0.00040    0.00439    0.01345
  3 Cu   -0.06251   -0.03711   -0.07646
  4 Cu   -0.06306    0.08568   -0.01416
  5 Cu    0.05136   -0.06147   -0.11395
  6 Cu    0.00545   -0.00134    0.00209
  7 Cu   -0.02611    0.00271    0.00851
  8 Cu    0.05932   -0.09013    0.00353
  9 Cu   -0.12864    0.09325   -0.07919
 10 Cu    0.00223    0.00640   -0.00912
 11 Cu    0.00513   -0.02264    0.00605
 12 Cu    0.07918   -0.00384    0.02305
 13 Cu   -0.00204    0.11521    0.02333
 14 Cu   -0.00651    0.00109    0.01024
 15 Cu    0.06950   -0.02892   -0.07551
 16 Cu    0.03869    0.05376    0.04175
 17 Cu    0.03861   -0.01686    0.05713
 18 Cu   -0.00118    0.00416   -0.00490
 19 Cu   -0.01325    0.02803   -0.11697
 20 Cu    0.00730    0.01583    0.05316
 21 Cu    0.09906    0.06146   -0.09081
 22 Cu    0.00540   -0.00970    0.00779
 23 Cu   -0.01977    0.00741   -0.00736
 24 Cu   -0.09053   -0.01207    0.01131
 25 Cu    0.02104   -0.03563   -0.03121
 26 Cu    0.01329   -0.01105   -0.01716
 27 Cu   -0.02649    0.03040    0.00786
 28 Cu    0.02717   -0.00153    0.06762
 29 Cu   -0.04871   -0.00299   -0.00789
 30 Cu   -0.00766    0.00110    0.01644
 31 Cu   -0.18041    0.17194    0.10932
 32 Cu   -0.06079   -0.05863    0.06015
 33 Cu    0.00220    0.08085   -0.12395
 34 Cu   -0.00898   -0.01654    0.00259
 35 Cu   -0.03279    0.02038    0.06418
 36 N    -0.06346    0.32618    0.01207
 37 O     0.14836    0.20211   -0.00757
 38 C     0.06452    0.28118    0.02049
 39 N    -0.02964    0.08147   -0.02849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824818    3.120376   17.984038    ( 0.0000,  0.0000,  0.0000)
  37 O      2.255089    1.764363   19.901149    ( 0.0000,  0.0000,  0.0000)
  38 C      2.539135    2.423418   18.960785    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117990    0.620541   17.429869    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.24   +inf  -145.859483    2      1      
iter:   2  19:21:26  -5.16  -3.75  -145.858747    2      1      
iter:   3  19:22:52  -5.66  -4.03  -145.858402    2      1      
iter:   4  19:24:17  -5.52  -4.20  -145.858308    2      1      
iter:   5  19:25:42  -6.03  -4.29  -145.858271    2      1      
iter:   6  19:27:07  -6.32  -4.37  -145.858298    2      1      
iter:   7  19:28:32  -6.28  -4.50  -145.858256    2      1      
iter:   8  19:29:58  -6.27  -4.71  -145.858266    2      1      
iter:   9  19:31:23  -6.80  -4.72  -145.858268    2      1      
iter:  10  19:32:48  -6.68  -4.78  -145.858233    2      1      
iter:  11  19:34:13  -7.28  -5.04  -145.858230    2      1      
iter:  12  19:35:38  -7.71  -5.11  -145.858235    2      1      

Converged after 12 iterations.

Dipole moment: (-0.384980, -5.053942, -0.534599) |e|*Ang

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

Kinetic:       -458.615419
Potential:     +337.355013
External:        +0.000000
XC:             -31.256631
Entropy (-ST):   -0.368424
Local:           +6.843014
--------------------------
Free energy:   -146.042447
Extrapolated:  -145.858235

Fermi level: -5.21766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78579    0.22147
  0   207     -5.64525    0.21918
  0   208     -5.53616    0.21339
  0   209     -5.35905    0.17875

  1   206     -5.53879    0.42722
  1   207     -5.28763    0.29694
  1   208     -5.17657    0.17720
  1   209     -5.01998    0.05407



Forces in eV/Ang:
  0 Cu    0.01331    0.00822    0.07823
  1 Cu   -0.00967   -0.03782   -0.16783
  2 Cu   -0.00006    0.00462    0.01245
  3 Cu   -0.08428   -0.04751   -0.09068
  4 Cu   -0.06312    0.08570   -0.01512
  5 Cu    0.05135   -0.06146   -0.11420
  6 Cu    0.00544   -0.00114    0.00232
  7 Cu   -0.02651    0.00363    0.00905
  8 Cu    0.05931   -0.09013    0.00256
  9 Cu   -0.12866    0.09342   -0.07933
 10 Cu    0.00255    0.00575   -0.01053
 11 Cu    0.00662   -0.02417    0.00576
 12 Cu    0.07927   -0.00381    0.02214
 13 Cu   -0.00217    0.11518    0.02314
 14 Cu   -0.00597    0.00110    0.00956
 15 Cu    0.07623   -0.03107   -0.07820
 16 Cu    0.03886    0.05381    0.04081
 17 Cu    0.03868   -0.01698    0.05678
 18 Cu   -0.00126    0.00421   -0.00480
 19 Cu   -0.01111    0.03555   -0.11326
 20 Cu    0.00725    0.01585    0.05222
 21 Cu    0.09895    0.06153   -0.09100
 22 Cu    0.00520   -0.00953    0.00806
 23 Cu   -0.01980    0.00725   -0.00510
 24 Cu   -0.09063   -0.01198    0.01040
 25 Cu    0.02095   -0.03561   -0.03142
 26 Cu    0.01319   -0.01122   -0.01658
 27 Cu   -0.02692    0.03004    0.00805
 28 Cu    0.02706   -0.00154    0.06672
 29 Cu   -0.04876   -0.00302   -0.00824
 30 Cu   -0.00754    0.00114    0.01642
 31 Cu   -0.18032    0.17156    0.10941
 32 Cu   -0.06072   -0.05877    0.05920
 33 Cu    0.00233    0.08084   -0.12419
 34 Cu   -0.00924   -0.01650    0.00270
 35 Cu   -0.03492    0.02093    0.06541
 36 N    -0.09081    0.27642    0.07505
 37 O     0.10853    0.15053    0.08632
 38 C     0.06372    0.39143   -0.12523
 39 N     0.01174    0.09600    0.02240

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824495    3.120182   17.983911    ( 0.0000,  0.0000,  0.0000)
  37 O      2.253105    1.765443   19.901757    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536885    2.424858   18.960164    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118643    0.620995   17.431110    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:48:59  -4.38   +inf  -145.858590    2      1      
iter:   2  19:50:25  -5.30  -3.90  -145.858619    2      1      
iter:   3  19:51:51  -5.75  -4.06  -145.858693    2      1      
iter:   4  19:53:16  -5.73  -4.25  -145.858613    2      1      
iter:   5  19:54:42  -6.20  -4.30  -145.858615    2      1      
iter:   6  19:56:08  -6.41  -4.36  -145.858574    2      1      
iter:   7  19:57:34  -6.35  -4.55  -145.858584    2      1      
iter:   8  19:58:59  -6.54  -4.82  -145.858585    2      1      
iter:   9  20:00:25  -7.10  -4.85  -145.858582    2      1      
iter:  10  20:01:50  -7.12  -4.91  -145.858588    2      1      
iter:  11  20:03:15  -7.82  -5.13  -145.858589    2      1      

Converged after 11 iterations.

Dipole moment: (-0.386934, -5.048971, -0.537599) |e|*Ang

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

Kinetic:       -458.638424
Potential:     +337.374261
External:        +0.000000
XC:             -31.246311
Entropy (-ST):   -0.368423
Local:           +6.836095
--------------------------
Free energy:   -146.042801
Extrapolated:  -145.858589

Fermi level: -5.22082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78891    0.22147
  0   207     -5.64823    0.21917
  0   208     -5.53919    0.21338
  0   209     -5.36249    0.17885

  1   206     -5.54193    0.42722
  1   207     -5.29085    0.29700
  1   208     -5.17969    0.17715
  1   209     -5.02309    0.05405



Forces in eV/Ang:
  0 Cu    0.01330    0.00824    0.07936
  1 Cu   -0.00964   -0.03786   -0.16746
  2 Cu    0.00055    0.00403    0.01436
  3 Cu   -0.06353   -0.03751   -0.07808
  4 Cu   -0.06315    0.08567   -0.01405
  5 Cu    0.05123   -0.06133   -0.11361
  6 Cu    0.00539   -0.00110    0.00189
  7 Cu   -0.02469    0.00176    0.00811
  8 Cu    0.05932   -0.09013    0.00367
  9 Cu   -0.12860    0.09332   -0.07874
 10 Cu    0.00237    0.00672   -0.00845
 11 Cu    0.00497   -0.02147    0.00535
 12 Cu    0.07923   -0.00381    0.02323
 13 Cu   -0.00204    0.11516    0.02375
 14 Cu   -0.00657    0.00059    0.01036
 15 Cu    0.06859   -0.02977   -0.07663
 16 Cu    0.03882    0.05371    0.04190
 17 Cu    0.03880   -0.01696    0.05738
 18 Cu   -0.00140    0.00442   -0.00483
 19 Cu   -0.01447    0.02852   -0.11986
 20 Cu    0.00725    0.01590    0.05336
 21 Cu    0.09888    0.06160   -0.09047
 22 Cu    0.00541   -0.00971    0.00757
 23 Cu   -0.01975    0.00739   -0.00861
 24 Cu   -0.09060   -0.01201    0.01148
 25 Cu    0.02079   -0.03559   -0.03069
 26 Cu    0.01304   -0.01102   -0.01700
 27 Cu   -0.02562    0.03014    0.00746
 28 Cu    0.02712   -0.00156    0.06776
 29 Cu   -0.04874   -0.00301   -0.00762
 30 Cu   -0.00736    0.00096    0.01629
 31 Cu   -0.18089    0.17241    0.11008
 32 Cu   -0.06072   -0.05868    0.06023
 33 Cu    0.00235    0.08075   -0.12370
 34 Cu   -0.00902   -0.01628    0.00273
 35 Cu   -0.03248    0.02166    0.06228
 36 N    -0.07070    0.31928    0.02488
 37 O     0.13701    0.19735    0.01109
 38 C     0.06490    0.30312   -0.00552
 39 N    -0.02363    0.07850   -0.01978

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824394    3.120145   17.983811    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252719    1.765626   19.901922    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536474    2.425091   18.960030    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118592    0.621149   17.431203    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.70   +inf  -145.858576    2      1      
iter:   2  20:10:57  -6.67  -4.52  -145.858589    2      1      
iter:   3  20:12:23  -6.66  -4.59  -145.858626    2      1      
iter:   4  20:13:48  -7.03  -4.96  -145.858614    2      1      
iter:   5  20:15:14  -7.27  -5.02  -145.858618    2      1      
iter:   6  20:16:40  -7.78  -5.10  -145.858615    2      1      

Converged after 6 iterations.

Dipole moment: (-0.387566, -5.047623, -0.538055) |e|*Ang

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

Kinetic:       -458.697015
Potential:     +337.425187
External:        +0.000000
XC:             -31.238845
Entropy (-ST):   -0.368437
Local:           +6.836276
--------------------------
Free energy:   -146.042834
Extrapolated:  -145.858615

Fermi level: -5.22109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78924    0.22147
  0   207     -5.64853    0.21917
  0   208     -5.53933    0.21337
  0   209     -5.36271    0.17883

  1   206     -5.54214    0.42721
  1   207     -5.29114    0.29702
  1   208     -5.18002    0.17721
  1   209     -5.02332    0.05403



Forces in eV/Ang:
  0 Cu    0.01332    0.00820    0.07965
  1 Cu   -0.00963   -0.03783   -0.16679
  2 Cu    0.00007    0.00437    0.01318
  3 Cu   -0.06726   -0.03855   -0.07853
  4 Cu   -0.06322    0.08571   -0.01375
  5 Cu    0.05130   -0.06136   -0.11313
  6 Cu    0.00537   -0.00103    0.00225
  7 Cu   -0.02576    0.00281    0.00933
  8 Cu    0.05929   -0.09017    0.00396
  9 Cu   -0.12858    0.09337   -0.07834
 10 Cu    0.00247    0.00599   -0.00981
 11 Cu    0.00650   -0.02345    0.00500
 12 Cu    0.07927   -0.00378    0.02350
 13 Cu   -0.00210    0.11514    0.02424
 14 Cu   -0.00611    0.00078    0.00974
 15 Cu    0.07179   -0.03000   -0.07640
 16 Cu    0.03887    0.05376    0.04221
 17 Cu    0.03874   -0.01694    0.05788
 18 Cu   -0.00145    0.00451   -0.00516
 19 Cu   -0.01378    0.03258   -0.11655
 20 Cu    0.00728    0.01590    0.05366
 21 Cu    0.09889    0.06155   -0.09005
 22 Cu    0.00536   -0.00974    0.00801
 23 Cu   -0.01999    0.00735   -0.00613
 24 Cu   -0.09065   -0.01198    0.01176
 25 Cu    0.02083   -0.03561   -0.03033
 26 Cu    0.01316   -0.01115   -0.01664
 27 Cu   -0.02634    0.03027    0.00810
 28 Cu    0.02714   -0.00157    0.06807
 29 Cu   -0.04880   -0.00303   -0.00711
 30 Cu   -0.00726    0.00116    0.01634
 31 Cu   -0.17982    0.17120    0.10842
 32 Cu   -0.06073   -0.05872    0.06049
 33 Cu    0.00232    0.08076   -0.12311
 34 Cu   -0.00916   -0.01636    0.00273
 35 Cu   -0.03424    0.02199    0.06296
 36 N    -0.08536    0.32157    0.02545
 37 O     0.12421    0.20851    0.00394
 38 C     0.04333    0.29564    0.01218
 39 N    -0.02353    0.08332   -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                 
             Cu    Cu    CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.815622    3.117846   17.977425    ( 0.0000,  0.0000,  0.0000)
  37 O      2.223509    1.778558   19.912678    ( 0.0000,  0.0000,  0.0000)
  38 C      2.505736    2.440995   18.951938    ( 0.0000,  0.0000,  0.0000)
  39 N      1.114547    0.632654   17.438370    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:24:22  -2.13   +inf  -145.906022    3      1      
iter:   2  20:25:48  -3.06  -2.75  -145.876520    3      1      
iter:   3  20:27:14  -3.62  -2.98  -145.865678    3      1      
iter:   4  20:28:39  -3.47  -3.14  -145.850895    3      1      
iter:   5  20:30:05  -4.00  -3.22  -145.849174    3      1      
iter:   6  20:31:30  -4.23  -3.26  -145.846625    3      1      
iter:   7  20:32:55  -4.22  -3.43  -145.844429    3      1      
iter:   8  20:34:21  -4.19  -3.57  -145.844305    3      1      
iter:   9  20:35:47  -4.54  -3.73  -145.844372    3      1      
iter:  10  20:37:12  -4.72  -3.78  -145.843191    2      1      
iter:  11  20:38:38  -5.11  -3.99  -145.843272    2      1      
iter:  12  20:40:03  -5.74  -4.04  -145.843178    2      1      
iter:  13  20:41:29  -5.53  -4.06  -145.843216    2      1      
iter:  14  20:42:54  -6.32  -4.14  -145.843212    2      1      
iter:  15  20:44:19  -6.22  -4.20  -145.843243    2      1      
iter:  16  20:45:45  -6.35  -4.27  -145.843279    2      1      
iter:  17  20:47:10  -5.99  -4.25  -145.843146    2      1      
iter:  18  20:48:36  -6.13  -4.47  -145.843119    2      1      
iter:  19  20:50:01  -6.08  -4.49  -145.843122    2      1      
iter:  20  20:51:27  -6.87  -4.51  -145.843123    2      1      
iter:  21  20:52:52  -7.08  -4.58  -145.843125    2      1      
iter:  22  20:54:15  -7.23  -4.78  -145.843127    2      1      
iter:  23  20:55:38  -7.43  -4.87  -145.843126    2      1      

Converged after 23 iterations.

Dipole moment: (-0.443600, -4.934273, -0.571414) |e|*Ang

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

Kinetic:       -459.841673
Potential:     +338.351102
External:        +0.000000
XC:             -30.998694
Entropy (-ST):   -0.368471
Local:           +6.830374
--------------------------
Free energy:   -146.027362
Extrapolated:  -145.843126

Fermi level: -5.25722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82539    0.22147
  0   207     -5.68305    0.21912
  0   208     -5.57442    0.21328
  0   209     -5.40239    0.18006

  1   206     -5.57782    0.42714
  1   207     -5.32652    0.29628
  1   208     -5.21776    0.17893
  1   209     -5.05920    0.05391



Forces in eV/Ang:
  0 Cu    0.01338    0.00818    0.08097
  1 Cu   -0.00978   -0.03835   -0.16701
  2 Cu    0.00107    0.00292    0.01375
  3 Cu    0.00389   -0.01413   -0.02923
  4 Cu   -0.06332    0.08564   -0.01230
  5 Cu    0.05074   -0.06103   -0.11377
  6 Cu    0.00407    0.00153    0.00195
  7 Cu   -0.02667    0.00072    0.01228
  8 Cu    0.05941   -0.08999    0.00574
  9 Cu   -0.12843    0.09327   -0.07778
 10 Cu    0.00329    0.00553   -0.00657
 11 Cu    0.00839   -0.02064    0.00010
 12 Cu    0.07920   -0.00397    0.02501
 13 Cu   -0.00204    0.11477    0.02510
 14 Cu   -0.00581   -0.00262    0.00976
 15 Cu   -0.01434    0.00271   -0.02776
 16 Cu    0.03892    0.05329    0.04392
 17 Cu    0.03949   -0.01720    0.05775
 18 Cu   -0.00247    0.00633   -0.00958
 19 Cu   -0.02870    0.05900   -0.16066
 20 Cu    0.00702    0.01644    0.05541
 21 Cu    0.09841    0.06214   -0.09080
 22 Cu    0.00335   -0.00957    0.00947
 23 Cu   -0.02593    0.01372   -0.00856
 24 Cu   -0.09073   -0.01215    0.01329
 25 Cu    0.02090   -0.03597   -0.02944
 26 Cu    0.01221   -0.01123   -0.01670
 27 Cu   -0.02846    0.03242    0.00791
 28 Cu    0.02719   -0.00175    0.06991
 29 Cu   -0.04890   -0.00260   -0.00670
 30 Cu   -0.00485    0.00243    0.01472
 31 Cu   -0.17036    0.15999    0.08947
 32 Cu   -0.06051   -0.05851    0.06179
 33 Cu    0.00269    0.08066   -0.12287
 34 Cu   -0.00743   -0.01653    0.00330
 35 Cu   -0.03274    0.04085    0.04402
 36 N     0.09017    0.65765   -0.19016
 37 O     0.46801    0.92761   -1.08485
 38 C    -0.20951   -0.64915    1.41597
 39 N     0.02383   -0.21369   -0.14101

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824078    3.120092   17.983651    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251909    1.766005   19.902151    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535590    2.425485   18.959857    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118391    0.621518   17.431321    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:06:01  -2.16   +inf  -145.950885    3      1      
iter:   2  21:07:27  -3.07  -2.69  -145.901579    3      1      
iter:   3  21:08:53  -3.61  -2.94  -145.884478    3      1      
iter:   4  21:10:18  -3.40  -3.10  -145.868232    3      1      
iter:   5  21:11:44  -3.89  -3.17  -145.864917    3      1      
iter:   6  21:13:09  -4.22  -3.24  -145.861661    3      1      
iter:   7  21:14:35  -4.23  -3.48  -145.859785    3      1      
iter:   8  21:16:01  -4.26  -3.66  -145.859192    2      1      
iter:   9  21:17:34  -4.88  -3.79  -145.859081    2      1      
iter:  10  21:19:08  -4.51  -3.83  -145.859339    3      1      
iter:  11  21:20:41  -4.99  -3.93  -145.859593    2      1      
iter:  12  21:22:15  -5.39  -4.02  -145.859039    2      1      
iter:  13  21:23:51  -6.12  -4.05  -145.859111    2      1      
iter:  14  21:25:28  -5.28  -4.08  -145.858659    2      1      
iter:  15  21:27:04  -5.60  -4.34  -145.858638    2      1      
iter:  16  21:28:40  -6.09  -4.39  -145.858640    2      1      
iter:  17  21:30:17  -6.26  -4.44  -145.858657    2      1      
iter:  18  21:31:54  -6.70  -4.48  -145.858668    2      1      
iter:  19  21:33:31  -6.59  -4.50  -145.858685    2      1      
iter:  20  21:35:07  -6.75  -4.60  -145.858703    1      1      
iter:  21  21:36:44  -6.53  -4.60  -145.858659    2      1      
iter:  22  21:38:20  -7.16  -4.72  -145.858661    2      1      
iter:  23  21:39:56  -7.14  -4.74  -145.858674    2      1      
iter:  24  21:41:33  -7.65  -4.85  -145.858676    2      1      

Converged after 24 iterations.

Dipole moment: (-0.389539, -5.043619, -0.538710) |e|*Ang

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

Kinetic:       -458.816794
Potential:     +337.523226
External:        +0.000000
XC:             -31.226954
Entropy (-ST):   -0.368412
Local:           +6.846052
--------------------------
Free energy:   -146.042882
Extrapolated:  -145.858676

Fermi level: -5.22205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79021    0.22147
  0   207     -5.64941    0.21917
  0   208     -5.54039    0.21338
  0   209     -5.36389    0.17891

  1   206     -5.54314    0.42722
  1   207     -5.29205    0.29697
  1   208     -5.18102    0.17726
  1   209     -5.02428    0.05403



Forces in eV/Ang:
  0 Cu    0.01331    0.00824    0.07895
  1 Cu   -0.00962   -0.03795   -0.16790
  2 Cu   -0.00032    0.00537    0.01558
  3 Cu   -0.06466   -0.03598   -0.07794
  4 Cu   -0.06310    0.08566   -0.01447
  5 Cu    0.05120   -0.06140   -0.11380
  6 Cu    0.00611   -0.00172    0.00351
  7 Cu   -0.02308    0.00271    0.00580
  8 Cu    0.05936   -0.09007    0.00341
  9 Cu   -0.12873    0.09342   -0.07888
 10 Cu    0.00277    0.00619   -0.00929
 11 Cu    0.00690   -0.02310    0.00406
 12 Cu    0.07925   -0.00378    0.02281
 13 Cu   -0.00206    0.11519    0.02374
 14 Cu   -0.00601    0.00132    0.01031
 15 Cu    0.06573   -0.02882   -0.07615
 16 Cu    0.03891    0.05374    0.04149
 17 Cu    0.03894   -0.01697    0.05720
 18 Cu   -0.00198    0.00459   -0.00236
 19 Cu   -0.01638    0.03324   -0.12195
 20 Cu    0.00719    0.01588    0.05296
 21 Cu    0.09894    0.06169   -0.09055
 22 Cu    0.00646   -0.01005    0.00875
 23 Cu   -0.01769    0.00536   -0.00941
 24 Cu   -0.09063   -0.01195    0.01108
 25 Cu    0.02079   -0.03563   -0.03074
 26 Cu    0.01341   -0.01124   -0.01570
 27 Cu   -0.02459    0.02834    0.00495
 28 Cu    0.02698   -0.00160    0.06746
 29 Cu   -0.04886   -0.00298   -0.00772
 30 Cu   -0.00759    0.00029    0.01630
 31 Cu   -0.18063    0.17320    0.10756
 32 Cu   -0.06070   -0.05879    0.05997
 33 Cu    0.00242    0.08072   -0.12396
 34 Cu   -0.01051   -0.01625    0.00371
 35 Cu   -0.03606    0.02072    0.06316
 36 N    -0.04477    0.33502    0.01567
 37 O     0.17482    0.21286   -0.04198
 38 C     0.06919    0.25196    0.05991
 39 N    -0.01820    0.06391   -0.02303

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824354    3.120201   17.983752    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252591    1.765664   19.901839    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536137    2.425132   18.960043    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118390    0.621326   17.431106    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:00  -5.32   +inf  -145.858885    2      1      
iter:   2  21:48:37  -6.25  -4.10  -145.858703    2      1      
iter:   3  21:50:14  -6.75  -4.32  -145.858626    2      1      
iter:   4  21:51:51  -6.13  -4.51  -145.858661    2      1      
iter:   5  21:53:28  -6.79  -4.81  -145.858656    2      1      
iter:   6  21:55:05  -7.13  -4.86  -145.858636    2      1      
iter:   7  21:56:41  -7.25  -5.11  -145.858637    2      1      
iter:   8  21:58:17  -7.55  -5.15  -145.858633    2      1      

Converged after 8 iterations.

Dipole moment: (-0.388699, -5.045805, -0.537946) |e|*Ang

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

Kinetic:       -458.732960
Potential:     +337.453323
External:        +0.000000
XC:             -31.237362
Entropy (-ST):   -0.368443
Local:           +6.842587
--------------------------
Free energy:   -146.042855
Extrapolated:  -145.858633

Fermi level: -5.22105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78920    0.22147
  0   207     -5.64852    0.21917
  0   208     -5.53931    0.21337
  0   209     -5.36265    0.17883

  1   206     -5.54209    0.42721
  1   207     -5.29105    0.29698
  1   208     -5.18001    0.17726
  1   209     -5.02329    0.05403



Forces in eV/Ang:
  0 Cu    0.01330    0.00821    0.07924
  1 Cu   -0.00964   -0.03782   -0.16732
  2 Cu   -0.00019    0.00465    0.01379
  3 Cu   -0.06735   -0.03928   -0.07977
  4 Cu   -0.06320    0.08568   -0.01403
  5 Cu    0.05115   -0.06126   -0.11336
  6 Cu    0.00555   -0.00117    0.00247
  7 Cu   -0.02576    0.00277    0.00792
  8 Cu    0.05927   -0.09016    0.00368
  9 Cu   -0.12847    0.09326   -0.07861
 10 Cu    0.00275    0.00588   -0.00913
 11 Cu    0.00623   -0.02298    0.00483
 12 Cu    0.07929   -0.00378    0.02316
 13 Cu   -0.00191    0.11513    0.02393
 14 Cu   -0.00592    0.00071    0.00998
 15 Cu    0.06894   -0.02942   -0.07641
 16 Cu    0.03889    0.05376    0.04179
 17 Cu    0.03885   -0.01690    0.05749
 18 Cu   -0.00184    0.00478   -0.00477
 19 Cu   -0.01409    0.03291   -0.11915
 20 Cu    0.00728    0.01591    0.05336
 21 Cu    0.09881    0.06164   -0.09019
 22 Cu    0.00560   -0.00994    0.00812
 23 Cu   -0.02022    0.00767   -0.00781
 24 Cu   -0.09064   -0.01198    0.01154
 25 Cu    0.02066   -0.03555   -0.03052
 26 Cu    0.01330   -0.01112   -0.01672
 27 Cu   -0.02635    0.03016    0.00677
 28 Cu    0.02709   -0.00156    0.06781
 29 Cu   -0.04877   -0.00308   -0.00736
 30 Cu   -0.00710    0.00094    0.01639
 31 Cu   -0.17962    0.17182    0.10794
 32 Cu   -0.06072   -0.05874    0.06023
 33 Cu    0.00226    0.08066   -0.12355
 34 Cu   -0.00965   -0.01633    0.00289
 35 Cu   -0.03379    0.02157    0.06334
 36 N    -0.07141    0.31987    0.02881
 37 O     0.14257    0.20220   -0.00737
 38 C     0.06352    0.28977    0.01071
 39 N    -0.01710    0.07333   -0.01496

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824660    3.120382   17.984069    ( 0.0000,  0.0000,  0.0000)
  37 O      2.254253    1.764688   19.901222    ( 0.0000,  0.0000,  0.0000)
  38 C      2.537525    2.424162   18.960474    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118446    0.621082   17.430777    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:02:13  -4.65   +inf  -145.858975    3      1      
iter:   2  22:03:49  -5.58  -3.99  -145.858687    2      1      
iter:   3  22:05:25  -6.08  -4.19  -145.858504    2      1      
iter:   4  22:07:02  -5.86  -4.36  -145.858470    2      1      
iter:   5  22:08:38  -6.25  -4.40  -145.858442    2      1      
iter:   6  22:10:14  -6.73  -4.50  -145.858452    2      1      
iter:   7  22:11:51  -6.68  -4.77  -145.858452    2      1      
iter:   8  22:13:28  -6.81  -4.95  -145.858459    2      1      
iter:   9  22:15:04  -7.62  -4.99  -145.858451    2      1      

Converged after 9 iterations.

Dipole moment: (-0.387438, -5.048573, -0.535929) |e|*Ang

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

Kinetic:       -458.703405
Potential:     +337.430641
External:        +0.000000
XC:             -31.245275
Entropy (-ST):   -0.368423
Local:           +6.843799
--------------------------
Free energy:   -146.042663
Extrapolated:  -145.858451

Fermi level: -5.21884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78684    0.22147
  0   207     -5.64617    0.21917
  0   208     -5.53725    0.21339
  0   209     -5.36031    0.17878

  1   206     -5.53986    0.42721
  1   207     -5.28892    0.29705
  1   208     -5.17775    0.17720
  1   209     -5.02110    0.05404



Forces in eV/Ang:
  0 Cu    0.01339    0.00824    0.07933
  1 Cu   -0.00968   -0.03769   -0.16707
  2 Cu    0.00070    0.00476    0.01333
  3 Cu   -0.07100   -0.03887   -0.08184
  4 Cu   -0.06319    0.08569   -0.01416
  5 Cu    0.05148   -0.06155   -0.11328
  6 Cu    0.00607   -0.00141    0.00193
  7 Cu   -0.02379    0.00247    0.00823
  8 Cu    0.05937   -0.09009    0.00351
  9 Cu   -0.12864    0.09346   -0.07869
 10 Cu    0.00202    0.00672   -0.01031
 11 Cu    0.00641   -0.02355    0.00428
 12 Cu    0.07920   -0.00376    0.02310
 13 Cu   -0.00225    0.11517    0.02384
 14 Cu   -0.00706    0.00161    0.00961
 15 Cu    0.07197   -0.03002   -0.07918
 16 Cu    0.03886    0.05367    0.04194
 17 Cu    0.03855   -0.01707    0.05765
 18 Cu   -0.00121    0.00376   -0.00479
 19 Cu   -0.01346    0.03347   -0.11521
 20 Cu    0.00718    0.01587    0.05327
 21 Cu    0.09896    0.06147   -0.09024
 22 Cu    0.00574   -0.00998    0.00749
 23 Cu   -0.01834    0.00555   -0.00665
 24 Cu   -0.09066   -0.01190    0.01128
 25 Cu    0.02102   -0.03562   -0.03065
 26 Cu    0.01336   -0.01116   -0.01695
 27 Cu   -0.02526    0.02928    0.00662
 28 Cu    0.02713   -0.00164    0.06757
 29 Cu   -0.04874   -0.00310   -0.00761
 30 Cu   -0.00819    0.00109    0.01604
 31 Cu   -0.18110    0.17229    0.10766
 32 Cu   -0.06071   -0.05872    0.06022
 33 Cu    0.00232    0.08090   -0.12350
 34 Cu   -0.00915   -0.01670    0.00248
 35 Cu   -0.03565    0.02025    0.06502
 36 N    -0.08636    0.29628    0.05213
 37 O     0.11826    0.16447    0.05833
 38 C     0.07318    0.35042   -0.07565
 39 N    -0.01647    0.08505   -0.00706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824261    3.120240   17.983860    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252959    1.765375   19.901712    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536320    2.424877   18.960130    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118360    0.621449   17.431113    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:23:33  -4.78   +inf  -145.858591    2      1      
iter:   2  22:25:09  -5.76  -4.25  -145.858606    2      1      
iter:   3  22:26:46  -5.97  -4.34  -145.858620    2      1      
iter:   4  22:28:22  -5.74  -4.56  -145.858634    2      1      
iter:   5  22:29:59  -6.51  -4.63  -145.858638    2      1      
iter:   6  22:31:35  -7.11  -4.64  -145.858604    2      1      
iter:   7  22:33:12  -6.58  -4.79  -145.858573    2      1      
iter:   8  22:34:48  -7.17  -4.87  -145.858585    2      1      
iter:   9  22:36:25  -7.01  -4.96  -145.858588    2      1      
iter:  10  22:38:01  -7.49  -5.17  -145.858592    2      1      

Converged after 10 iterations.

Dipole moment: (-0.389413, -5.044915, -0.537489) |e|*Ang

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

Kinetic:       -458.612732
Potential:     +337.350614
External:        +0.000000
XC:             -31.248986
Entropy (-ST):   -0.368442
Local:           +6.836733
--------------------------
Free energy:   -146.042813
Extrapolated:  -145.858592

Fermi level: -5.22047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78847    0.22147
  0   207     -5.64788    0.21917
  0   208     -5.53882    0.21338
  0   209     -5.36210    0.17884

  1   206     -5.54151    0.42721
  1   207     -5.29050    0.29700
  1   208     -5.17941    0.17723
  1   209     -5.02273    0.05404



Forces in eV/Ang:
  0 Cu    0.01325    0.00830    0.07971
  1 Cu   -0.00975   -0.03771   -0.16742
  2 Cu    0.00026    0.00440    0.01388
  3 Cu   -0.06450   -0.03933   -0.07907
  4 Cu   -0.06313    0.08569   -0.01352
  5 Cu    0.05124   -0.06131   -0.11362
  6 Cu    0.00546   -0.00120    0.00210
  7 Cu   -0.02553    0.00250    0.00765
  8 Cu    0.05928   -0.09025    0.00412
  9 Cu   -0.12855    0.09312   -0.07872
 10 Cu    0.00241    0.00644   -0.00879
 11 Cu    0.00525   -0.02217    0.00507
 12 Cu    0.07924   -0.00373    0.02362
 13 Cu   -0.00197    0.11526    0.02373
 14 Cu   -0.00654    0.00078    0.01023
 15 Cu    0.06599   -0.02852   -0.07431
 16 Cu    0.03882    0.05382    0.04229
 17 Cu    0.03875   -0.01687    0.05727
 18 Cu   -0.00156    0.00433   -0.00501
 19 Cu   -0.01336    0.03220   -0.12073
 20 Cu    0.00735    0.01579    0.05384
 21 Cu    0.09893    0.06145   -0.09050
 22 Cu    0.00523   -0.00985    0.00771
 23 Cu   -0.02025    0.00743   -0.00872
 24 Cu   -0.09057   -0.01201    0.01191
 25 Cu    0.02080   -0.03552   -0.03078
 26 Cu    0.01325   -0.01087   -0.01704
 27 Cu   -0.02603    0.03033    0.00708
 28 Cu    0.02710   -0.00150    0.06821
 29 Cu   -0.04872   -0.00301   -0.00754
 30 Cu   -0.00727    0.00102    0.01635
 31 Cu   -0.18070    0.17232    0.11013
 32 Cu   -0.06078   -0.05878    0.06066
 33 Cu    0.00228    0.08062   -0.12373
 34 Cu   -0.00900   -0.01636    0.00272
 35 Cu   -0.03238    0.02188    0.06243
 36 N    -0.06953    0.31311    0.03245
 37 O     0.13532    0.19469    0.01380
 38 C     0.07233    0.30816   -0.01380
 39 N    -0.01660    0.06944   -0.01534

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823700    3.120034   17.983404    ( 0.0000,  0.0000,  0.0000)
  37 O      2.250285    1.766944   19.902585    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534047    2.426358   18.959593    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118331    0.621909   17.431566    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:43:24  -4.27   +inf  -145.858848    2      1      
iter:   2  22:45:00  -5.22  -3.91  -145.858883    2      1      
iter:   3  22:46:37  -5.77  -4.11  -145.858921    2      1      
iter:   4  22:48:13  -5.54  -4.29  -145.858792    2      1      
iter:   5  22:49:50  -6.20  -4.32  -145.858792    2      1      
iter:   6  22:51:26  -6.44  -4.36  -145.858757    2      1      
iter:   7  22:53:03  -6.40  -4.60  -145.858754    2      1      
iter:   8  22:54:41  -6.42  -4.67  -145.858763    2      1      
iter:   9  22:56:18  -6.55  -4.81  -145.858769    2      1      
iter:  10  22:57:55  -6.80  -4.82  -145.858754    2      1      
iter:  11  22:59:31  -7.07  -5.00  -145.858758    2      1      
iter:  12  23:01:02  -7.86  -5.10  -145.858758    2      1      

Converged after 12 iterations.

Dipole moment: (-0.391534, -5.039943, -0.540141) |e|*Ang

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

Kinetic:       -458.707138
Potential:     +337.430090
External:        +0.000000
XC:             -31.232762
Entropy (-ST):   -0.368430
Local:           +6.835266
--------------------------
Free energy:   -146.042973
Extrapolated:  -145.858758

Fermi level: -5.22331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79134    0.22147
  0   207     -5.65059    0.21917
  0   208     -5.54158    0.21337
  0   209     -5.36517    0.17891

  1   206     -5.54435    0.42721
  1   207     -5.29332    0.29698
  1   208     -5.18233    0.17731
  1   209     -5.02553    0.05402



Forces in eV/Ang:
  0 Cu    0.01334    0.00824    0.08000
  1 Cu   -0.00964   -0.03780   -0.16684
  2 Cu    0.00055    0.00448    0.01406
  3 Cu   -0.06044   -0.03750   -0.07612
  4 Cu   -0.06322    0.08571   -0.01336
  5 Cu    0.05125   -0.06129   -0.11296
  6 Cu    0.00566   -0.00114    0.00211
  7 Cu   -0.02565    0.00234    0.00783
  8 Cu    0.05934   -0.09015    0.00430
  9 Cu   -0.12850    0.09328   -0.07833
 10 Cu    0.00242    0.00657   -0.00860
 11 Cu    0.00481   -0.02218    0.00527
 12 Cu    0.07924   -0.00381    0.02384
 13 Cu   -0.00203    0.11512    0.02430
 14 Cu   -0.00666    0.00083    0.01031
 15 Cu    0.06380   -0.02695   -0.07212
 16 Cu    0.03882    0.05368    0.04257
 17 Cu    0.03880   -0.01699    0.05804
 18 Cu   -0.00157    0.00433   -0.00486
 19 Cu   -0.01435    0.03211   -0.12376
 20 Cu    0.00724    0.01595    0.05406
 21 Cu    0.09881    0.06160   -0.08990
 22 Cu    0.00547   -0.00994    0.00779
 23 Cu   -0.02013    0.00773   -0.00921
 24 Cu   -0.09067   -0.01201    0.01213
 25 Cu    0.02077   -0.03561   -0.03027
 26 Cu    0.01320   -0.01102   -0.01724
 27 Cu   -0.02616    0.03035    0.00744
 28 Cu    0.02718   -0.00160    0.06844
 29 Cu   -0.04878   -0.00302   -0.00702
 30 Cu   -0.00748    0.00098    0.01654
 31 Cu   -0.18027    0.17155    0.10944
 32 Cu   -0.06072   -0.05867    0.06084
 33 Cu    0.00233    0.08071   -0.12313
 34 Cu   -0.00910   -0.01644    0.00283
 35 Cu   -0.03226    0.02293    0.06025
 36 N    -0.05917    0.34115    0.00588
 37 O     0.16078    0.24439   -0.06513
 38 C     0.05315    0.23351    0.09647
 39 N    -0.02268    0.06043   -0.02252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823982    3.120155   17.983710    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251996    1.765918   19.902007    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535458    2.425372   18.959958    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118284    0.621680   17.431309    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:06:27  -4.66   +inf  -145.858817    3      1      
iter:   2  23:08:04  -5.59  -4.14  -145.858768    2      1      
iter:   3  23:09:41  -5.96  -4.23  -145.858668    2      1      
iter:   4  23:11:18  -6.27  -4.62  -145.858685    2      1      
iter:   5  23:12:55  -6.61  -4.67  -145.858685    2      1      
iter:   6  23:14:32  -7.20  -4.72  -145.858672    2      1      
iter:   7  23:16:09  -6.62  -4.80  -145.858663    2      1      
iter:   8  23:17:46  -7.08  -4.95  -145.858653    2      1      
iter:   9  23:19:23  -7.74  -5.16  -145.858654    2      1      

Converged after 9 iterations.

Dipole moment: (-0.390416, -5.042490, -0.538528) |e|*Ang

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

Kinetic:       -458.770641
Potential:     +337.485488
External:        +0.000000
XC:             -31.232221
Entropy (-ST):   -0.368462
Local:           +6.842951
--------------------------
Free energy:   -146.042885
Extrapolated:  -145.858654

Fermi level: -5.22176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78986    0.22147
  0   207     -5.64918    0.21917
  0   208     -5.53998    0.21337
  0   209     -5.36337    0.17883

  1   206     -5.54276    0.42720
  1   207     -5.29177    0.29698
  1   208     -5.18079    0.17732
  1   209     -5.02401    0.05404



Forces in eV/Ang:
  0 Cu    0.01325    0.00825    0.07882
  1 Cu   -0.00977   -0.03756   -0.16735
  2 Cu   -0.00026    0.00492    0.01369
  3 Cu   -0.06697   -0.03855   -0.07761
  4 Cu   -0.06317    0.08558   -0.01443
  5 Cu    0.05142   -0.06136   -0.11346
  6 Cu    0.00550   -0.00133    0.00269
  7 Cu   -0.02590    0.00302    0.00994
  8 Cu    0.05919   -0.09017    0.00322
  9 Cu   -0.12840    0.09320   -0.07871
 10 Cu    0.00246    0.00565   -0.00928
 11 Cu    0.00676   -0.02383    0.00577
 12 Cu    0.07929   -0.00364    0.02266
 13 Cu   -0.00191    0.11525    0.02379
 14 Cu   -0.00594    0.00127    0.00999
 15 Cu    0.06814   -0.02911   -0.07480
 16 Cu    0.03894    0.05380    0.04150
 17 Cu    0.03868   -0.01680    0.05752
 18 Cu   -0.00163    0.00462   -0.00497
 19 Cu   -0.01438    0.03523   -0.11752
 20 Cu    0.00746    0.01587    0.05297
 21 Cu    0.09900    0.06144   -0.09030
 22 Cu    0.00575   -0.01009    0.00838
 23 Cu   -0.02042    0.00718   -0.00551
 24 Cu   -0.09060   -0.01200    0.01107
 25 Cu    0.02077   -0.03559   -0.03066
 26 Cu    0.01338   -0.01088   -0.01640
 27 Cu   -0.02625    0.03044    0.00826
 28 Cu    0.02702   -0.00161    0.06739
 29 Cu   -0.04886   -0.00316   -0.00740
 30 Cu   -0.00723    0.00092    0.01668
 31 Cu   -0.17901    0.17148    0.10763
 32 Cu   -0.06082   -0.05876    0.05993
 33 Cu    0.00202    0.08061   -0.12352
 34 Cu   -0.00952   -0.01658    0.00296
 35 Cu   -0.03443    0.02187    0.06430
 36 N    -0.07318    0.32351    0.02615
 37 O     0.13843    0.20879   -0.01336
 38 C     0.05419    0.28149    0.02778
 39 N    -0.01916    0.06932   -0.01275

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823995    3.120183   17.983788    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252633    1.765429   19.901789    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535874    2.425038   18.960060    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118194    0.621796   17.431307    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:26:23  -5.39   +inf  -145.858775    2      1      
iter:   2  23:28:01  -6.40  -4.47  -145.858716    2      1      
iter:   3  23:29:38  -6.78  -4.56  -145.858640    2      1      
iter:   4  23:31:16  -6.49  -4.75  -145.858602    2      1      
iter:   5  23:32:54  -6.83  -4.94  -145.858591    2      1      
iter:   6  23:34:31  -7.27  -4.99  -145.858586    2      1      
iter:   7  23:36:07  -7.59  -5.25  -145.858589    2      1      

Converged after 7 iterations.

Dipole moment: (-0.391177, -5.041506, -0.537909) |e|*Ang

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

Kinetic:       -458.732055
Potential:     +337.453431
External:        +0.000000
XC:             -31.236933
Entropy (-ST):   -0.368471
Local:           +6.841204
--------------------------
Free energy:   -146.042825
Extrapolated:  -145.858589

Fermi level: -5.22118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78923    0.22147
  0   207     -5.64858    0.21917
  0   208     -5.53944    0.21337
  0   209     -5.36275    0.17882

  1   206     -5.54216    0.42720
  1   207     -5.29117    0.29697
  1   208     -5.18021    0.17733
  1   209     -5.02346    0.05405



Forces in eV/Ang:
  0 Cu    0.01327    0.00829    0.07889
  1 Cu   -0.00975   -0.03756   -0.16763
  2 Cu   -0.00007    0.00498    0.01391
  3 Cu   -0.06548   -0.03878   -0.07795
  4 Cu   -0.06313    0.08554   -0.01439
  5 Cu    0.05143   -0.06136   -0.11363
  6 Cu    0.00555   -0.00133    0.00262
  7 Cu   -0.02546    0.00298    0.00868
  8 Cu    0.05921   -0.09013    0.00326
  9 Cu   -0.12839    0.09322   -0.07890
 10 Cu    0.00249    0.00584   -0.00902
 11 Cu    0.00578   -0.02346    0.00553
 12 Cu    0.07928   -0.00362    0.02270
 13 Cu   -0.00191    0.11525    0.02358
 14 Cu   -0.00615    0.00134    0.01001
 15 Cu    0.06582   -0.02827   -0.07384
 16 Cu    0.03894    0.05374    0.04152
 17 Cu    0.03870   -0.01682    0.05729
 18 Cu   -0.00161    0.00460   -0.00478
 19 Cu   -0.01412    0.03464   -0.11975
 20 Cu    0.00746    0.01589    0.05303
 21 Cu    0.09899    0.06146   -0.09046
 22 Cu    0.00575   -0.01016    0.00820
 23 Cu   -0.02006    0.00706   -0.00745
 24 Cu   -0.09061   -0.01199    0.01113
 25 Cu    0.02075   -0.03560   -0.03090
 26 Cu    0.01333   -0.01079   -0.01682
 27 Cu   -0.02611    0.03005    0.00740
 28 Cu    0.02699   -0.00166    0.06740
 29 Cu   -0.04887   -0.00316   -0.00758
 30 Cu   -0.00733    0.00082    0.01668
 31 Cu   -0.17993    0.17252    0.10896
 32 Cu   -0.06082   -0.05875    0.06001
 33 Cu    0.00202    0.08061   -0.12377
 34 Cu   -0.00952   -0.01664    0.00279
 35 Cu   -0.03347    0.02135    0.06375
 36 N    -0.06350    0.32065    0.02710
 37 O     0.14695    0.19639   -0.00529
 38 C     0.07202    0.29034    0.00507
 39 N    -0.01957    0.06762   -0.01246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823848    3.120249   17.983901    ( 0.0000,  0.0000,  0.0000)
  37 O      2.253067    1.765066   19.901566    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536057    2.424718   18.960144    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118111    0.621929   17.431481    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:02  -5.51   +inf  -145.858736    2      1      
iter:   2  23:44:38  -6.52  -4.45  -145.858633    2      1      
iter:   3  23:46:14  -7.13  -4.66  -145.858592    2      1      
iter:   4  23:47:50  -5.97  -4.72  -145.858514    2      1      
iter:   5  23:49:27  -6.73  -4.84  -145.858506    2      1      
iter:   6  23:51:03  -7.49  -5.02  -145.858518    2      1      

Converged after 6 iterations.

Dipole moment: (-0.391954, -5.040440, -0.537812) |e|*Ang

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

Kinetic:       -458.673450
Potential:     +337.400677
External:        +0.000000
XC:             -31.243860
Entropy (-ST):   -0.368492
Local:           +6.842362
--------------------------
Free energy:   -146.042764
Extrapolated:  -145.858518

Fermi level: -5.22102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78896    0.22147
  0   207     -5.64839    0.21917
  0   208     -5.53927    0.21337
  0   209     -5.36249    0.17878

  1   206     -5.54195    0.42719
  1   207     -5.29103    0.29698
  1   208     -5.18006    0.17734
  1   209     -5.02330    0.05405



Forces in eV/Ang:
  0 Cu    0.01326    0.00831    0.07889
  1 Cu   -0.00975   -0.03749   -0.16765
  2 Cu   -0.00003    0.00489    0.01380
  3 Cu   -0.06503   -0.03852   -0.07724
  4 Cu   -0.06311    0.08552   -0.01435
  5 Cu    0.05151   -0.06136   -0.11379
  6 Cu    0.00544   -0.00132    0.00257
  7 Cu   -0.02584    0.00283    0.00931
  8 Cu    0.05918   -0.09013    0.00326
  9 Cu   -0.12837    0.09318   -0.07903
 10 Cu    0.00238    0.00587   -0.00904
 11 Cu    0.00578   -0.02372    0.00560
 12 Cu    0.07928   -0.00358    0.02272
 13 Cu   -0.00193    0.11529    0.02344
 14 Cu   -0.00618    0.00139    0.01015
 15 Cu    0.06513   -0.02767   -0.07294
 16 Cu    0.03897    0.05375    0.04157
 17 Cu    0.03863   -0.01680    0.05711
 18 Cu   -0.00147    0.00444   -0.00509
 19 Cu   -0.01355    0.03546   -0.11854
 20 Cu    0.00751    0.01587    0.05303
 21 Cu    0.09903    0.06137   -0.09069
 22 Cu    0.00558   -0.01008    0.00821
 23 Cu   -0.02037    0.00710   -0.00674
 24 Cu   -0.09061   -0.01200    0.01112
 25 Cu    0.02079   -0.03561   -0.03108
 26 Cu    0.01333   -0.01073   -0.01670
 27 Cu   -0.02626    0.03066    0.00793
 28 Cu    0.02695   -0.00166    0.06742
 29 Cu   -0.04890   -0.00316   -0.00765
 30 Cu   -0.00733    0.00089    0.01688
 31 Cu   -0.17991    0.17207    0.10889
 32 Cu   -0.06085   -0.05877    0.06002
 33 Cu    0.00195    0.08057   -0.12382
 34 Cu   -0.00921   -0.01666    0.00282
 35 Cu   -0.03347    0.02114    0.06468
 36 N    -0.06884    0.31581    0.02964
 37 O     0.13825    0.18843    0.00811
 38 C     0.07223    0.30467   -0.01736
 39 N    -0.02033    0.06638   -0.01034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823688    3.120248   17.983839    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252814    1.765172   19.901590    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535781    2.424821   18.960057    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118054    0.621999   17.431635    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:58:02  -5.65   +inf  -145.858699    2      1      
iter:   2  23:59:38  -6.79  -4.59  -145.858661    2      1      
iter:   3  00:01:14  -6.66  -4.66  -145.858579    2      1      
iter:   4  00:02:50  -6.35  -4.91  -145.858535    2      1      
iter:   5  00:04:23  -7.22  -5.15  -145.858538    2      1      
iter:   6  00:05:55  -7.70  -5.26  -145.858541    2      1      

Converged after 6 iterations.

Dipole moment: (-0.391869, -5.040227, -0.537403) |e|*Ang

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

Kinetic:       -458.693414
Potential:     +337.421198
External:        +0.000000
XC:             -31.240252
Entropy (-ST):   -0.368471
Local:           +6.838161
--------------------------
Free energy:   -146.042776
Extrapolated:  -145.858541

Fermi level: -5.22055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78848    0.22147
  0   207     -5.64786    0.21917
  0   208     -5.53878    0.21337
  0   209     -5.36214    0.17882

  1   206     -5.54148    0.42719
  1   207     -5.29057    0.29699
  1   208     -5.17959    0.17734
  1   209     -5.02281    0.05404



Forces in eV/Ang:
  0 Cu    0.01333    0.00826    0.07910
  1 Cu   -0.00968   -0.03772   -0.16742
  2 Cu    0.00033    0.00460    0.01381
  3 Cu   -0.06326   -0.03778   -0.07639
  4 Cu   -0.06315    0.08561   -0.01424
  5 Cu    0.05138   -0.06137   -0.11363
  6 Cu    0.00559   -0.00111    0.00223
  7 Cu   -0.02553    0.00253    0.00941
  8 Cu    0.05928   -0.09009    0.00345
  9 Cu   -0.12850    0.09330   -0.07885
 10 Cu    0.00245    0.00628   -0.00905
 11 Cu    0.00608   -0.02288    0.00573
 12 Cu    0.07923   -0.00372    0.02294
 13 Cu   -0.00205    0.11517    0.02370
 14 Cu   -0.00647    0.00094    0.01005
 15 Cu    0.06328   -0.02714   -0.07183
 16 Cu    0.03891    0.05368    0.04174
 17 Cu    0.03870   -0.01691    0.05735
 18 Cu   -0.00153    0.00442   -0.00510
 19 Cu   -0.01344    0.03446   -0.11850
 20 Cu    0.00732    0.01592    0.05319
 21 Cu    0.09893    0.06149   -0.09054
 22 Cu    0.00546   -0.00995    0.00798
 23 Cu   -0.02043    0.00756   -0.00675
 24 Cu   -0.09065   -0.01198    0.01123
 25 Cu    0.02082   -0.03562   -0.03083
 26 Cu    0.01319   -0.01101   -0.01691
 27 Cu   -0.02640    0.03043    0.00832
 28 Cu    0.02704   -0.00164    0.06756
 29 Cu   -0.04882   -0.00306   -0.00761
 30 Cu   -0.00740    0.00104    0.01640
 31 Cu   -0.18079    0.17177    0.10998
 32 Cu   -0.06075   -0.05872    0.06007
 33 Cu    0.00219    0.08070   -0.12370
 34 Cu   -0.00916   -0.01653    0.00270
 35 Cu   -0.03365    0.02208    0.06317
 36 N    -0.07374    0.31402    0.03316
 37 O     0.11823    0.19352    0.02461
 38 C     0.06026    0.31530   -0.01814
 39 N    -0.01885    0.06280   -0.01559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.822716    3.120320   17.983666    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252105    1.765217   19.901554    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534717    2.424960   18.959701    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117729    0.622395   17.432507    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:09:58  -5.08   +inf  -145.858359    2      1      
iter:   2  00:11:34  -6.03  -4.14  -145.858432    2      1      
iter:   3  00:13:10  -6.51  -4.39  -145.858521    2      1      
iter:   4  00:14:47  -6.47  -4.57  -145.858503    2      1      
iter:   5  00:16:24  -7.13  -4.73  -145.858506    2      1      
iter:   6  00:18:01  -7.25  -4.75  -145.858493    2      1      
iter:   7  00:19:38  -6.89  -4.90  -145.858506    2      1      
iter:   8  00:21:11  -7.37  -5.03  -145.858510    2      1      
iter:   9  00:22:45  -7.29  -5.17  -145.858506    2      1      
iter:  10  00:24:16  -8.17  -5.17  -145.858506    2      1      

Converged after 10 iterations.

Dipole moment: (-0.393718, -5.036634, -0.538124) |e|*Ang

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

Kinetic:       -458.701801
Potential:     +337.426271
External:        +0.000000
XC:             -31.236064
Entropy (-ST):   -0.368470
Local:           +6.837323
--------------------------
Free energy:   -146.042741
Extrapolated:  -145.858506

Fermi level: -5.22164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78937    0.22146
  0   207     -5.64877    0.21916
  0   208     -5.53988    0.21337
  0   209     -5.36336    0.17887

  1   206     -5.54252    0.42718
  1   207     -5.29166    0.29699
  1   208     -5.18078    0.17744
  1   209     -5.02382    0.05400



Forces in eV/Ang:
  0 Cu    0.01341    0.00823    0.07820
  1 Cu   -0.00962   -0.03792   -0.16777
  2 Cu    0.00114    0.00430    0.01517
  3 Cu   -0.05641   -0.03581   -0.07314
  4 Cu   -0.06323    0.08567   -0.01530
  5 Cu    0.05117   -0.06127   -0.11410
  6 Cu    0.00583   -0.00095    0.00259
  7 Cu   -0.02559    0.00210    0.00958
  8 Cu    0.05944   -0.09002    0.00250
  9 Cu   -0.12851    0.09332   -0.07939
 10 Cu    0.00228    0.00711   -0.00737
 11 Cu    0.00486   -0.02220    0.00660
 12 Cu    0.07922   -0.00385    0.02201
 13 Cu   -0.00203    0.11503    0.02316
 14 Cu   -0.00725    0.00076    0.01155
 15 Cu    0.05540   -0.02390   -0.06758
 16 Cu    0.03882    0.05354    0.04084
 17 Cu    0.03885   -0.01697    0.05692
 18 Cu   -0.00141    0.00417   -0.00444
 19 Cu   -0.01326    0.03110   -0.12023
 20 Cu    0.00708    0.01603    0.05222
 21 Cu    0.09875    0.06166   -0.09101
 22 Cu    0.00541   -0.00996    0.00865
 23 Cu   -0.02058    0.00799   -0.00753
 24 Cu   -0.09072   -0.01195    0.01023
 25 Cu    0.02078   -0.03564   -0.03134
 26 Cu    0.01320   -0.01123   -0.01656
 27 Cu   -0.02643    0.03044    0.00873
 28 Cu    0.02721   -0.00175    0.06658
 29 Cu   -0.04872   -0.00302   -0.00824
 30 Cu   -0.00781    0.00125    0.01736
 31 Cu   -0.18142    0.17202    0.11093
 32 Cu   -0.06067   -0.05859    0.05912
 33 Cu    0.00238    0.08072   -0.12425
 34 Cu   -0.00897   -0.01664    0.00337
 35 Cu   -0.03223    0.02297    0.06276
 36 N    -0.04975    0.32325    0.02101
 37 O     0.13342    0.20072    0.00306
 38 C     0.06813    0.29353    0.01019
 39 N    -0.01969    0.05539   -0.03681

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.822928    3.120331   17.983643    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252089    1.765171   19.901585    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534829    2.424996   18.959741    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117740    0.622337   17.432215    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:28:08  -5.79   +inf  -145.858669    2      1      
iter:   2  00:29:43  -7.03  -4.32  -145.858601    2      1      
iter:   3  00:31:20  -6.63  -4.46  -145.858526    2      1      
iter:   4  00:32:56  -6.81  -4.88  -145.858522    2      1      
iter:   5  00:34:32  -7.03  -5.07  -145.858513    2      1      
iter:   6  00:36:08  -7.76  -5.35  -145.858514    2      1      

Converged after 6 iterations.

Dipole moment: (-0.393374, -5.037017, -0.537929) |e|*Ang

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

Kinetic:       -458.743181
Potential:     +337.463835
External:        +0.000000
XC:             -31.232463
Entropy (-ST):   -0.368462
Local:           +6.837527
--------------------------
Free energy:   -146.042745
Extrapolated:  -145.858514

Fermi level: -5.22115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78899    0.22147
  0   207     -5.64837    0.21916
  0   208     -5.53935    0.21337
  0   209     -5.36284    0.17886

  1   206     -5.54204    0.42719
  1   207     -5.29117    0.29699
  1   208     -5.18027    0.17743
  1   209     -5.02335    0.05401



Forces in eV/Ang:
  0 Cu    0.01338    0.00823    0.07901
  1 Cu   -0.00966   -0.03784   -0.16746
  2 Cu    0.00031    0.00472    0.01397
  3 Cu   -0.05906   -0.03537   -0.07316
  4 Cu   -0.06322    0.08568   -0.01434
  5 Cu    0.05124   -0.06137   -0.11367
  6 Cu    0.00563   -0.00107    0.00231
  7 Cu   -0.02466    0.00242    0.00959
  8 Cu    0.05935   -0.09011    0.00340
  9 Cu   -0.12857    0.09334   -0.07888
 10 Cu    0.00248    0.00612   -0.00933
 11 Cu    0.00567   -0.02318    0.00557
 12 Cu    0.07925   -0.00378    0.02288
 13 Cu   -0.00208    0.11511    0.02377
 14 Cu   -0.00628    0.00119    0.01019
 15 Cu    0.05661   -0.02369   -0.06822
 16 Cu    0.03885    0.05365    0.04166
 17 Cu    0.03883   -0.01698    0.05740
 18 Cu   -0.00138    0.00449   -0.00449
 19 Cu   -0.01467    0.03277   -0.11887
 20 Cu    0.00725    0.01597    0.05313
 21 Cu    0.09882    0.06162   -0.09050
 22 Cu    0.00568   -0.00999    0.00810
 23 Cu   -0.01903    0.00686   -0.00655
 24 Cu   -0.09069   -0.01199    0.01111
 25 Cu    0.02086   -0.03562   -0.03088
 26 Cu    0.01320   -0.01114   -0.01699
 27 Cu   -0.02615    0.02971    0.00819
 28 Cu    0.02717   -0.00168    0.06744
 29 Cu   -0.04880   -0.00300   -0.00752
 30 Cu   -0.00766    0.00099    0.01652
 31 Cu   -0.18112    0.17230    0.10911
 32 Cu   -0.06076   -0.05866    0.05998
 33 Cu    0.00237    0.08071   -0.12366
 34 Cu   -0.00944   -0.01669    0.00275
 35 Cu   -0.03424    0.02257    0.06253
 36 N    -0.04640    0.31986    0.02705
 37 O     0.13576    0.20328   -0.00071
 38 C     0.07223    0.29287    0.01412
 39 N    -0.01501    0.05704   -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                 
             Cu    Cu    CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.840994    3.121770   17.980211    ( 0.0000,  0.0000,  0.0000)
  37 O      2.247965    1.760893   19.904326    ( 0.0000,  0.0000,  0.0000)
  38 C      2.542199    2.429278   18.962005    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117441    0.617623   17.405763    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:40:10  -2.59   +inf  -145.900690    3      1      
iter:   2  00:41:46  -3.56  -2.89  -145.882264    3      1      
iter:   3  00:43:23  -3.92  -3.03  -145.864955    3      1      
iter:   4  00:44:59  -3.71  -3.15  -145.853275    3      1      
iter:   5  00:46:36  -4.28  -3.37  -145.852415    3      1      
iter:   6  00:48:13  -4.28  -3.39  -145.849379    3      1      
iter:   7  00:49:49  -4.47  -3.58  -145.848445    3      1      
iter:   8  00:51:25  -4.78  -3.59  -145.848162    3      1      
iter:   9  00:53:01  -5.04  -3.80  -145.848539    3      1      
iter:  10  00:54:38  -5.49  -3.82  -145.848152    2      1      
iter:  11  00:56:15  -5.25  -3.90  -145.847928    2      1      
iter:  12  00:57:52  -5.65  -4.07  -145.847921    2      1      
iter:  13  00:59:28  -5.91  -4.14  -145.847925    2      1      
iter:  14  01:01:05  -6.33  -4.14  -145.847916    2      1      
iter:  15  01:02:42  -5.88  -4.18  -145.847904    2      1      
iter:  16  01:04:19  -6.65  -4.51  -145.847890    2      1      
iter:  17  01:05:56  -7.08  -4.49  -145.847881    2      1      
iter:  18  01:07:32  -6.07  -4.52  -145.847909    2      1      
iter:  19  01:09:08  -6.65  -4.68  -145.847916    2      1      
iter:  20  01:10:43  -6.96  -4.73  -145.847919    2      1      
iter:  21  01:12:19  -7.53  -4.88  -145.847914    2      1      

Converged after 21 iterations.

Dipole moment: (-0.380472, -5.071327, -0.535258) |e|*Ang

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

Kinetic:       -459.059057
Potential:     +337.691431
External:        +0.000000
XC:             -31.124877
Entropy (-ST):   -0.368066
Local:           +6.828622
--------------------------
Free energy:   -146.031947
Extrapolated:  -145.847914

Fermi level: -5.21730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79042    0.22150
  0   207     -5.64649    0.21922
  0   208     -5.53827    0.21360
  0   209     -5.36008    0.17924

  1   206     -5.54068    0.42759
  1   207     -5.28555    0.29525
  1   208     -5.17549    0.17643
  1   209     -5.02150    0.05497



Forces in eV/Ang:
  0 Cu    0.01252    0.00788    0.08078
  1 Cu   -0.00913   -0.03788   -0.16729
  2 Cu   -0.00095    0.00452    0.00726
  3 Cu   -0.27410   -0.14545   -0.23186
  4 Cu   -0.06328    0.08600   -0.01216
  5 Cu    0.05173   -0.06135   -0.11254
  6 Cu    0.00532   -0.00206   -0.00030
  7 Cu   -0.02777    0.00549    0.00445
  8 Cu    0.05934   -0.09080    0.00477
  9 Cu   -0.12871    0.09385   -0.07820
 10 Cu    0.00209    0.00576   -0.01374
 11 Cu    0.01103   -0.02484    0.00079
 12 Cu    0.08016   -0.00456    0.02465
 13 Cu   -0.00231    0.11557    0.02407
 14 Cu   -0.00519    0.00162    0.00689
 15 Cu    0.19170   -0.07905   -0.15357
 16 Cu    0.03877    0.05505    0.04298
 17 Cu    0.03860   -0.01732    0.05837
 18 Cu   -0.00062    0.00424   -0.00641
 19 Cu   -0.01268    0.10959   -0.17678
 20 Cu    0.00730    0.01575    0.05464
 21 Cu    0.09896    0.06145   -0.08917
 22 Cu    0.00522   -0.00890    0.00517
 23 Cu   -0.01909    0.00813   -0.00736
 24 Cu   -0.09065   -0.01210    0.01322
 25 Cu    0.02065   -0.03542   -0.03046
 26 Cu    0.01161   -0.01017   -0.01744
 27 Cu   -0.02638    0.02807    0.00540
 28 Cu    0.02725   -0.00080    0.06926
 29 Cu   -0.04880   -0.00329   -0.00769
 30 Cu   -0.00771   -0.00019    0.01321
 31 Cu   -0.16166    0.16093    0.09549
 32 Cu   -0.06066   -0.05925    0.06128
 33 Cu    0.00266    0.08085   -0.12342
 34 Cu   -0.00991   -0.01711    0.00120
 35 Cu   -0.03935    0.03230    0.05118
 36 N    -0.35002    0.07771    0.45891
 37 O     0.30989    0.61904   -0.57527
 38 C    -0.01579    0.09756    0.16950
 39 N     0.07627    0.18143    0.31680

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823366    3.120274   17.983860    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252223    1.765066   19.901435    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535177    2.424985   18.959919    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117804    0.622291   17.431608    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:27:17  -2.58   +inf  -145.901662    4      1      
iter:   2  01:28:53  -3.58  -2.90  -145.888312    3      1      
iter:   3  01:30:29  -3.89  -3.02  -145.873531    3      1      
iter:   4  01:32:03  -3.74  -3.17  -145.863641    3      1      
iter:   5  01:33:39  -4.21  -3.37  -145.863275    3      1      
iter:   6  01:35:16  -4.23  -3.39  -145.859298    3      1      
iter:   7  01:36:53  -4.48  -3.61  -145.859191    3      1      
iter:   8  01:38:29  -4.82  -3.62  -145.858833    3      1      
iter:   9  01:40:06  -5.02  -3.81  -145.858789    3      1      
iter:  10  01:41:42  -4.97  -3.83  -145.858619    3      1      
iter:  11  01:43:19  -5.45  -4.09  -145.858663    2      1      
iter:  12  01:44:55  -5.80  -4.12  -145.858568    2      1      
iter:  13  01:46:32  -6.23  -4.20  -145.858593    2      1      
iter:  14  01:48:09  -6.79  -4.23  -145.858565    2      1      
iter:  15  01:49:45  -6.02  -4.33  -145.858506    2      1      
iter:  16  01:51:22  -6.73  -4.42  -145.858519    2      1      
iter:  17  01:53:02  -7.00  -4.57  -145.858513    2      1      
iter:  18  01:54:39  -7.11  -4.59  -145.858493    2      1      
iter:  19  01:56:15  -6.80  -4.65  -145.858472    2      1      
iter:  20  01:57:52  -7.51  -4.67  -145.858470    2      1      

Converged after 20 iterations.

Dipole moment: (-0.393593, -5.037465, -0.538409) |e|*Ang

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

Kinetic:       -458.676811
Potential:     +337.393754
External:        +0.000000
XC:             -31.242460
Entropy (-ST):   -0.368541
Local:           +6.851318
--------------------------
Free energy:   -146.042741
Extrapolated:  -145.858470

Fermi level: -5.22200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78982    0.22146
  0   207     -5.64926    0.21917
  0   208     -5.54020    0.21337
  0   209     -5.36345    0.17877

  1   206     -5.54290    0.42719
  1   207     -5.29194    0.29691
  1   208     -5.18119    0.17750
  1   209     -5.02429    0.05406



Forces in eV/Ang:
  0 Cu    0.01344    0.00818    0.07713
  1 Cu   -0.00972   -0.03795   -0.16856
  2 Cu   -0.00150    0.00656    0.01254
  3 Cu   -0.05812   -0.03418   -0.06890
  4 Cu   -0.06328    0.08549   -0.01633
  5 Cu    0.05125   -0.06129   -0.11399
  6 Cu    0.00596   -0.00123    0.00191
  7 Cu   -0.02489    0.00434    0.01750
  8 Cu    0.05916   -0.08996    0.00147
  9 Cu   -0.12861    0.09332   -0.07939
 10 Cu    0.00307    0.00443   -0.01114
 11 Cu    0.00577   -0.02595    0.01323
 12 Cu    0.07916   -0.00374    0.02086
 13 Cu   -0.00191    0.11506    0.02340
 14 Cu   -0.00441    0.00307    0.01044
 15 Cu    0.05749   -0.02307   -0.06400
 16 Cu    0.03876    0.05359    0.03991
 17 Cu    0.03876   -0.01684    0.05721
 18 Cu   -0.00150    0.00615   -0.00282
 19 Cu   -0.01662    0.03125   -0.11967
 20 Cu    0.00760    0.01610    0.05130
 21 Cu    0.09881    0.06155   -0.09096
 22 Cu    0.00789   -0.01139    0.00753
 23 Cu   -0.01615    0.00564   -0.00084
 24 Cu   -0.09067   -0.01214    0.00898
 25 Cu    0.02073   -0.03562   -0.03123
 26 Cu    0.01320   -0.01099   -0.01759
 27 Cu   -0.02805    0.02820    0.01503
 28 Cu    0.02731   -0.00178    0.06534
 29 Cu   -0.04877   -0.00304   -0.00767
 30 Cu   -0.00801    0.00001    0.01696
 31 Cu   -0.18050    0.17329    0.11571
 32 Cu   -0.06092   -0.05842    0.05811
 33 Cu    0.00238    0.08071   -0.12408
 34 Cu   -0.01233   -0.01775    0.00157
 35 Cu   -0.03615    0.02166    0.06395
 36 N    -0.04078    0.31502    0.02946
 37 O     0.13481    0.19688    0.01311
 38 C     0.07887    0.29559    0.00328
 39 N    -0.01108    0.06016   -0.04511

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823585    3.120266   17.983978    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252244    1.765132   19.901542    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535322    2.424971   18.960063    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117945    0.622343   17.431251    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:14:18  -4.97   +inf  -145.859358    3      1      
iter:   2  02:15:53  -6.24  -3.95  -145.859156    2      1      
iter:   3  02:17:30  -6.55  -4.03  -145.858963    2      1      
iter:   4  02:19:05  -5.40  -4.13  -145.858515    3      1      
iter:   5  02:20:38  -6.22  -4.76  -145.858513    2      1      
iter:   6  02:22:11  -6.94  -4.88  -145.858514    2      1      
iter:   7  02:23:42  -7.43  -5.11  -145.858509    2      1      

Converged after 7 iterations.

Dipole moment: (-0.394145, -5.036848, -0.537728) |e|*Ang

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

Kinetic:       -458.694300
Potential:     +337.422806
External:        +0.000000
XC:             -31.242431
Entropy (-ST):   -0.368485
Local:           +6.839659
--------------------------
Free energy:   -146.042751
Extrapolated:  -145.858509

Fermi level: -5.22092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78892    0.22147
  0   207     -5.64824    0.21917
  0   208     -5.53919    0.21337
  0   209     -5.36260    0.17885

  1   206     -5.54186    0.42719
  1   207     -5.29090    0.29696
  1   208     -5.18001    0.17739
  1   209     -5.02322    0.05406



Forces in eV/Ang:
  0 Cu    0.01327    0.00820    0.07872
  1 Cu   -0.00963   -0.03764   -0.16724
  2 Cu    0.00061    0.00433    0.01519
  3 Cu   -0.06662   -0.04040   -0.08012
  4 Cu   -0.06325    0.08569   -0.01447
  5 Cu    0.05133   -0.06119   -0.11393
  6 Cu    0.00563   -0.00097    0.00428
  7 Cu   -0.02657    0.00274    0.00729
  8 Cu    0.05935   -0.09017    0.00319
  9 Cu   -0.12825    0.09323   -0.07932
 10 Cu    0.00253    0.00652   -0.00715
 11 Cu    0.00583   -0.02341    0.00351
 12 Cu    0.07936   -0.00382    0.02266
 13 Cu   -0.00194    0.11508    0.02334
 14 Cu   -0.00697    0.00061    0.01150
 15 Cu    0.06361   -0.02701   -0.07352
 16 Cu    0.03889    0.05375    0.04144
 17 Cu    0.03874   -0.01683    0.05700
 18 Cu   -0.00156    0.00369   -0.00404
 19 Cu   -0.01285    0.03744   -0.12137
 20 Cu    0.00721    0.01597    0.05300
 21 Cu    0.09883    0.06154   -0.09084
 22 Cu    0.00473   -0.00972    0.00999
 23 Cu   -0.02098    0.00774   -0.00781
 24 Cu   -0.09069   -0.01195    0.01112
 25 Cu    0.02068   -0.03566   -0.03141
 26 Cu    0.01350   -0.01120   -0.01504
 27 Cu   -0.02598    0.03073    0.00666
 28 Cu    0.02716   -0.00165    0.06740
 29 Cu   -0.04883   -0.00312   -0.00813
 30 Cu   -0.00739    0.00137    0.01854
 31 Cu   -0.18042    0.17240    0.10828
 32 Cu   -0.06072   -0.05870    0.05994
 33 Cu    0.00204    0.08060   -0.12409
 34 Cu   -0.00844   -0.01600    0.00484
 35 Cu   -0.03248    0.02152    0.06397
 36 N    -0.06150    0.32404    0.02515
 37 O     0.13289    0.19933    0.01193
 38 C     0.07202    0.30220    0.00087
 39 N    -0.00740    0.06082   -0.00907

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823797    3.120291   17.984069    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252131    1.765199   19.901789    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535463    2.424944   18.960345    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118285    0.622452   17.431051    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.73   +inf  -145.858571    2      1      
iter:   2  02:29:15  -6.79  -4.32  -145.858590    2      1      
iter:   3  02:30:51  -7.46  -4.54  -145.858586    2      1      

Converged after 3 iterations.

Dipole moment: (-0.393836, -5.035402, -0.536654) |e|*Ang

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

Kinetic:       -458.668304
Potential:     +337.400072
External:        +0.000000
XC:             -31.243098
Entropy (-ST):   -0.368384
Local:           +6.836936
--------------------------
Free energy:   -146.042778
Extrapolated:  -145.858586

Fermi level: -5.21973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78786    0.22147
  0   207     -5.64681    0.21916
  0   208     -5.53822    0.21339
  0   209     -5.36202    0.17906

  1   206     -5.54082    0.42722
  1   207     -5.28962    0.29685
  1   208     -5.17854    0.17709
  1   209     -5.02226    0.05417



Forces in eV/Ang:
  0 Cu    0.01356    0.00839    0.08084
  1 Cu   -0.00960   -0.03815   -0.16826
  2 Cu    0.00199    0.00352    0.01029
  3 Cu   -0.05376   -0.03386   -0.07495
  4 Cu   -0.06294    0.08570   -0.01265
  5 Cu    0.05100   -0.06170   -0.11370
  6 Cu    0.00549   -0.00076   -0.00333
  7 Cu   -0.02345    0.00139    0.00715
  8 Cu    0.05945   -0.09005    0.00516
  9 Cu   -0.12924    0.09347   -0.07837
 10 Cu    0.00250    0.00751   -0.01299
 11 Cu    0.00674   -0.01972    0.00428
 12 Cu    0.07899   -0.00387    0.02482
 13 Cu   -0.00253    0.11540    0.02395
 14 Cu   -0.00740   -0.00053    0.00670
 15 Cu    0.05664   -0.02347   -0.07003
 16 Cu    0.03882    0.05346    0.04320
 17 Cu    0.03902   -0.01750    0.05735
 18 Cu   -0.00118    0.00460   -0.00941
 19 Cu   -0.01421    0.02931   -0.12246
 20 Cu    0.00689    0.01587    0.05457
 21 Cu    0.09895    0.06176   -0.09027
 22 Cu    0.00461   -0.00908    0.00218
 23 Cu   -0.02127    0.00923   -0.00998
 24 Cu   -0.09063   -0.01190    0.01276
 25 Cu    0.02127   -0.03553   -0.02982
 26 Cu    0.01224   -0.01102   -0.02131
 27 Cu   -0.02737    0.03019    0.00627
 28 Cu    0.02692   -0.00141    0.06904
 29 Cu   -0.04871   -0.00270   -0.00759
 30 Cu   -0.00754    0.00135    0.01001
 31 Cu   -0.18206    0.16884    0.10938
 32 Cu   -0.06047   -0.05891    0.06125
 33 Cu    0.00299    0.08105   -0.12376
 34 Cu   -0.00845   -0.01686   -0.00093
 35 Cu   -0.03336    0.02265    0.06185
 36 N    -0.05264    0.31007    0.05294
 37 O     0.13019    0.20020    0.01779
 38 C     0.07807    0.30892   -0.00894
 39 N    -0.00214    0.04843   -0.01172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823882    3.120237   17.984196    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252174    1.765233   19.901775    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535500    2.424940   18.960374    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118273    0.622372   17.431016    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:47:18  -4.41   +inf  -145.862116    3      1      
iter:   2  02:48:54  -5.66  -3.50  -145.859670    2      1      
iter:   3  02:50:29  -6.30  -3.75  -145.859255    2      1      
iter:   4  02:52:04  -4.75  -3.83  -145.858543    3      1      
iter:   5  02:53:39  -5.75  -4.73  -145.858508    2      1      
iter:   6  02:55:15  -6.54  -4.88  -145.858491    2      1      
iter:   7  02:56:46  -6.82  -5.04  -145.858501    2      1      
iter:   8  02:58:17  -7.46  -5.09  -145.858496    2      1      

Converged after 8 iterations.

Dipole moment: (-0.394148, -5.036552, -0.537685) |e|*Ang

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

Kinetic:       -458.648110
Potential:     +337.379381
External:        +0.000000
XC:             -31.246230
Entropy (-ST):   -0.368488
Local:           +6.840707
--------------------------
Free energy:   -146.042740
Extrapolated:  -145.858496

Fermi level: -5.22080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78875    0.22147
  0   207     -5.64807    0.21917
  0   208     -5.53913    0.21338
  0   209     -5.36249    0.17886

  1   206     -5.54175    0.42720
  1   207     -5.29079    0.29696
  1   208     -5.17978    0.17728
  1   209     -5.02318    0.05410



Forces in eV/Ang:
  0 Cu    0.01329    0.00825    0.07930
  1 Cu   -0.00957   -0.03771   -0.16693
  2 Cu    0.00073    0.00395    0.01380
  3 Cu   -0.06322   -0.03859   -0.07798
  4 Cu   -0.06321    0.08571   -0.01399
  5 Cu    0.05138   -0.06142   -0.11354
  6 Cu    0.00529   -0.00083    0.00272
  7 Cu   -0.02527    0.00184    0.00683
  8 Cu    0.05934   -0.09021    0.00369
  9 Cu   -0.12855    0.09339   -0.07865
 10 Cu    0.00255    0.00654   -0.00853
 11 Cu    0.00561   -0.02182    0.00319
 12 Cu    0.07931   -0.00377    0.02323
 13 Cu   -0.00222    0.11520    0.02388
 14 Cu   -0.00668    0.00035    0.01002
 15 Cu    0.06503   -0.02836   -0.07557
 16 Cu    0.03888    0.05372    0.04195
 17 Cu    0.03875   -0.01707    0.05739
 18 Cu   -0.00130    0.00399   -0.00502
 19 Cu   -0.01291    0.03831   -0.12193
 20 Cu    0.00716    0.01589    0.05346
 21 Cu    0.09890    0.06153   -0.09056
 22 Cu    0.00468   -0.00943    0.00836
 23 Cu   -0.02059    0.00796   -0.00899
 24 Cu   -0.09067   -0.01191    0.01155
 25 Cu    0.02089   -0.03561   -0.03069
 26 Cu    0.01304   -0.01112   -0.01629
 27 Cu   -0.02594    0.03047    0.00585
 28 Cu    0.02713   -0.00159    0.06787
 29 Cu   -0.04887   -0.00302   -0.00765
 30 Cu   -0.00730    0.00128    0.01684
 31 Cu   -0.18159    0.17198    0.10914
 32 Cu   -0.06066   -0.05877    0.06030
 33 Cu    0.00230    0.08071   -0.12354
 34 Cu   -0.00845   -0.01618    0.00323
 35 Cu   -0.03296    0.02119    0.06379
 36 N    -0.07120    0.31315    0.03316
 37 O     0.13158    0.19070    0.01396
 38 C     0.06965    0.30675   -0.01525
 39 N    -0.02380    0.04814   -0.00665

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.830447    3.113577   17.998806    ( 0.0000,  0.0000,  0.0000)
  37 O      2.257361    1.768872   19.898301    ( 0.0000,  0.0000,  0.0000)
  38 C      2.537630    2.424536   18.961878    ( 0.0000,  0.0000,  0.0000)
  39 N      1.114111    0.612083   17.430072    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:02:11  -2.71   +inf  -145.945864    4      1      
iter:   2  03:03:46  -3.62  -2.65  -145.878369    3      1      
iter:   3  03:05:19  -4.07  -2.95  -145.862267    3      1      
iter:   4  03:06:55  -3.65  -3.11  -145.851119    3      1      
iter:   5  03:08:32  -4.06  -3.29  -145.849181    3      1      
iter:   6  03:10:09  -4.30  -3.31  -145.846193    3      1      
iter:   7  03:11:46  -4.62  -3.66  -145.845718    3      1      
iter:   8  03:13:22  -4.76  -3.76  -145.845378    3      1      
iter:   9  03:15:00  -5.50  -3.99  -145.845329    2      1      
iter:  10  03:16:37  -4.89  -3.98  -145.845517    3      1      
iter:  11  03:18:14  -5.34  -4.09  -145.845645    2      1      
iter:  12  03:19:51  -5.73  -4.15  -145.845407    2      1      
iter:  13  03:21:28  -6.41  -4.33  -145.845443    2      1      
iter:  14  03:23:04  -6.86  -4.34  -145.845383    2      1      
iter:  15  03:24:41  -5.76  -4.39  -145.845200    2      1      
iter:  16  03:26:17  -6.06  -4.62  -145.845195    2      1      
iter:  17  03:27:55  -6.91  -4.71  -145.845204    2      1      
iter:  18  03:29:31  -7.43  -4.80  -145.845210    2      1      

Converged after 18 iterations.

Dipole moment: (-0.347005, -5.124953, -0.549536) |e|*Ang

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

Kinetic:       -456.435224
Potential:     +335.591000
External:        +0.000000
XC:             -31.688877
Entropy (-ST):   -0.368150
Local:           +6.871966
--------------------------
Free energy:   -146.029285
Extrapolated:  -145.845210

Fermi level: -5.23393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80580    0.22149
  0   207     -5.66256    0.21921
  0   208     -5.55129    0.21330
  0   209     -5.37715    0.17939

  1   206     -5.55570    0.42733
  1   207     -5.30348    0.29653
  1   208     -5.19275    0.17711
  1   209     -5.03624    0.05407



Forces in eV/Ang:
  0 Cu    0.01347    0.00822    0.07863
  1 Cu   -0.00934   -0.03754   -0.16807
  2 Cu   -0.00170    0.00239    0.01217
  3 Cu   -0.14821   -0.07547   -0.13761
  4 Cu   -0.06326    0.08583   -0.01521
  5 Cu    0.05159   -0.06114   -0.11373
  6 Cu    0.00458   -0.00135   -0.00007
  7 Cu   -0.02676    0.00405    0.01250
  8 Cu    0.05928   -0.09028    0.00223
  9 Cu   -0.12813    0.09351   -0.07897
 10 Cu    0.00234    0.00638   -0.01115
 11 Cu    0.00442   -0.02386    0.00902
 12 Cu    0.07928   -0.00393    0.02199
 13 Cu   -0.00185    0.11544    0.02302
 14 Cu   -0.00520    0.00076    0.01102
 15 Cu    0.07509   -0.02502   -0.07466
 16 Cu    0.03872    0.05402    0.04049
 17 Cu    0.03874   -0.01676    0.05648
 18 Cu   -0.00062    0.00442   -0.00386
 19 Cu   -0.00457   -0.01331   -0.08291
 20 Cu    0.00771    0.01602    0.05196
 21 Cu    0.09869    0.06122   -0.09061
 22 Cu    0.00540   -0.00912    0.00672
 23 Cu   -0.01763    0.00544   -0.00144
 24 Cu   -0.09080   -0.01227    0.01047
 25 Cu    0.02036   -0.03515   -0.03124
 26 Cu    0.01340   -0.01120   -0.01709
 27 Cu   -0.02783    0.03075    0.01106
 28 Cu    0.02720   -0.00133    0.06632
 29 Cu   -0.04893   -0.00344   -0.00794
 30 Cu   -0.00731    0.00028    0.01841
 31 Cu   -0.19610    0.18344    0.12347
 32 Cu   -0.06109   -0.05883    0.05873
 33 Cu    0.00223    0.08041   -0.12371
 34 Cu   -0.00972   -0.01485   -0.00012
 35 Cu   -0.02403   -0.03846    0.11537
 36 N     0.15154    1.00401   -0.91065
 37 O    -0.06789   -0.20928    0.58960
 38 C     0.02681    0.11979    0.23821
 39 N     0.16778    0.30276    0.01137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824019    3.120156   17.984427    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252017    1.765444   19.901875    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535460    2.424997   18.960598    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118372    0.622241   17.430985    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:56:50  -2.70   +inf  -145.945223    4      1      
iter:   2  03:58:26  -3.61  -2.68  -145.890443    3      1      
iter:   3  04:00:02  -4.06  -2.96  -145.877625    3      1      
iter:   4  04:01:39  -3.72  -3.12  -145.864556    3      1      
iter:   5  04:03:16  -3.98  -3.31  -145.862626    3      1      
iter:   6  04:04:53  -4.27  -3.29  -145.859029    3      1      
iter:   7  04:06:30  -4.75  -3.67  -145.858837    3      1      
iter:   8  04:08:08  -4.64  -3.69  -145.858967    3      1      
iter:   9  04:09:45  -5.12  -3.97  -145.859136    2      1      
iter:  10  04:11:22  -4.87  -3.96  -145.858498    3      1      
iter:  11  04:12:59  -5.28  -4.12  -145.858654    2      1      
iter:  12  04:14:36  -6.09  -4.14  -145.858538    2      1      
iter:  13  04:16:12  -5.88  -4.28  -145.858510    2      1      
iter:  14  04:17:49  -6.97  -4.41  -145.858512    2      1      
iter:  15  04:19:27  -6.26  -4.43  -145.858486    2      1      
iter:  16  04:21:03  -5.75  -4.51  -145.858538    2      1      
iter:  17  04:22:40  -6.11  -4.61  -145.858593    2      1      
iter:  18  04:24:17  -6.82  -4.71  -145.858588    2      1      
iter:  19  04:25:53  -6.94  -4.73  -145.858524    2      1      
iter:  20  04:27:30  -7.47  -4.85  -145.858518    2      1      

Converged after 20 iterations.

Dipole moment: (-0.393025, -5.037834, -0.537799) |e|*Ang

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

Kinetic:       -458.629208
Potential:     +337.378812
External:        +0.000000
XC:             -31.247572
Entropy (-ST):   -0.368452
Local:           +6.823677
--------------------------
Free energy:   -146.042744
Extrapolated:  -145.858518

Fermi level: -5.22107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78890    0.22146
  0   207     -5.64806    0.21916
  0   208     -5.53957    0.21339
  0   209     -5.36294    0.17892

  1   206     -5.54204    0.42720
  1   207     -5.29109    0.29699
  1   208     -5.18001    0.17722
  1   209     -5.02348    0.05411



Forces in eV/Ang:
  0 Cu    0.01340    0.00835    0.08014
  1 Cu   -0.00958   -0.03781   -0.16691
  2 Cu    0.00242    0.00488    0.01353
  3 Cu   -0.05900   -0.03577   -0.07748
  4 Cu   -0.06311    0.08567   -0.01342
  5 Cu    0.05144   -0.06167   -0.11344
  6 Cu    0.00645   -0.00091    0.00193
  7 Cu   -0.02211    0.00225    0.00441
  8 Cu    0.05944   -0.09008    0.00431
  9 Cu   -0.12890    0.09356   -0.07861
 10 Cu    0.00269    0.00797   -0.00986
 11 Cu    0.00591   -0.02130    0.00275
 12 Cu    0.07918   -0.00376    0.02402
 13 Cu   -0.00256    0.11514    0.02377
 14 Cu   -0.00813    0.00129    0.01032
 15 Cu    0.06298   -0.02745   -0.07665
 16 Cu    0.03886    0.05355    0.04279
 17 Cu    0.03853   -0.01734    0.05742
 18 Cu   -0.00079    0.00280   -0.00409
 19 Cu   -0.01279    0.03743   -0.12273
 20 Cu    0.00693    0.01583    0.05412
 21 Cu    0.09895    0.06147   -0.09055
 22 Cu    0.00476   -0.00958    0.00745
 23 Cu   -0.01746    0.00577   -0.01075
 24 Cu   -0.09067   -0.01177    0.01191
 25 Cu    0.02125   -0.03563   -0.03072
 26 Cu    0.01262   -0.01120   -0.01725
 27 Cu   -0.02606    0.02789    0.00361
 28 Cu    0.02706   -0.00163    0.06828
 29 Cu   -0.04866   -0.00292   -0.00803
 30 Cu   -0.00895    0.00102    0.01553
 31 Cu   -0.18423    0.17090    0.11101
 32 Cu   -0.06052   -0.05883    0.06089
 33 Cu    0.00261    0.08106   -0.12366
 34 Cu   -0.00869   -0.01717    0.00247
 35 Cu   -0.03616    0.02138    0.06206
 36 N    -0.06376    0.31166    0.03783
 37 O     0.13245    0.18652    0.02286
 38 C     0.08354    0.31757   -0.02083
 39 N    -0.02756    0.04384   -0.02108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824052    3.120129   17.984485    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251967    1.765460   19.901981    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535583    2.425066   18.960689    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118301    0.622131   17.430852    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:49:46  -4.81   +inf  -145.859187    2      1      
iter:   2  04:51:23  -6.09  -4.00  -145.858778    2      1      
iter:   3  04:52:59  -6.48  -4.27  -145.858596    2      1      
iter:   4  04:54:35  -5.52  -4.41  -145.858481    2      1      
iter:   5  04:56:12  -6.34  -4.83  -145.858479    2      1      
iter:   6  04:57:48  -6.20  -4.91  -145.858489    2      1      
iter:   7  04:59:25  -6.63  -5.28  -145.858505    2      1      
iter:   8  05:01:00  -7.38  -5.36  -145.858505    2      1      
iter:   9  05:02:32  -8.01  -5.50  -145.858501    2      1      

Converged after 9 iterations.

Dipole moment: (-0.392997, -5.038837, -0.537610) |e|*Ang

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

Kinetic:       -458.660465
Potential:     +337.393835
External:        +0.000000
XC:             -31.246298
Entropy (-ST):   -0.368494
Local:           +6.838675
--------------------------
Free energy:   -146.042748
Extrapolated:  -145.858501

Fermi level: -5.22088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78886    0.22147
  0   207     -5.64818    0.21917
  0   208     -5.53920    0.21338
  0   209     -5.36260    0.17887

  1   206     -5.54188    0.42720
  1   207     -5.29085    0.29694
  1   208     -5.17985    0.17726
  1   209     -5.02329    0.05412



Forces in eV/Ang:
  0 Cu    0.01334    0.00821    0.07861
  1 Cu   -0.00958   -0.03779   -0.16743
  2 Cu    0.00036    0.00434    0.01348
  3 Cu   -0.06600   -0.03917   -0.07834
  4 Cu   -0.06323    0.08568   -0.01477
  5 Cu    0.05132   -0.06133   -0.11365
  6 Cu    0.00563   -0.00099    0.00206
  7 Cu   -0.02557    0.00239    0.00983
  8 Cu    0.05931   -0.09015    0.00288
  9 Cu   -0.12854    0.09336   -0.07892
 10 Cu    0.00243    0.00631   -0.00910
 11 Cu    0.00554   -0.02307    0.00568
 12 Cu    0.07927   -0.00381    0.02246
 13 Cu   -0.00211    0.11517    0.02370
 14 Cu   -0.00659    0.00085    0.01027
 15 Cu    0.06726   -0.02800   -0.07403
 16 Cu    0.03884    0.05370    0.04124
 17 Cu    0.03877   -0.01701    0.05733
 18 Cu   -0.00139    0.00435   -0.00488
 19 Cu   -0.01258    0.03723   -0.11981
 20 Cu    0.00726    0.01597    0.05264
 21 Cu    0.09883    0.06155   -0.09050
 22 Cu    0.00529   -0.00989    0.00783
 23 Cu   -0.01984    0.00752   -0.00606
 24 Cu   -0.09068   -0.01200    0.01070
 25 Cu    0.02078   -0.03559   -0.03086
 26 Cu    0.01329   -0.01120   -0.01690
 27 Cu   -0.02623    0.03022    0.00890
 28 Cu    0.02719   -0.00160    0.06700
 29 Cu   -0.04880   -0.00305   -0.00764
 30 Cu   -0.00756    0.00122    0.01681
 31 Cu   -0.18148    0.17223    0.11051
 32 Cu   -0.06072   -0.05868    0.05949
 33 Cu    0.00234    0.08069   -0.12374
 34 Cu   -0.00904   -0.01642    0.00278
 35 Cu   -0.03324    0.01967    0.06572
 36 N    -0.07000    0.32177    0.02064
 37 O     0.12860    0.18573    0.02580
 38 C     0.07105    0.31046   -0.01787
 39 N    -0.01743    0.05960   -0.00883

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823964    3.120112   17.984362    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251849    1.765382   19.902148    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535580    2.425123   18.960659    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118237    0.622194   17.430837    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:06:29  -6.20   +inf  -145.858419    2      1      
iter:   2  05:08:04  -7.15  -4.35  -145.858475    2      1      
iter:   3  05:09:41  -7.40  -4.62  -145.858509    2      1      
iter:   4  05:11:11  -6.91  -4.77  -145.858493    2      1      
iter:   5  05:12:41  -7.22  -4.95  -145.858498    2      1      
iter:   6  05:14:13  -7.90  -5.10  -145.858491    2      1      

Converged after 6 iterations.

Dipole moment: (-0.393188, -5.038235, -0.537746) |e|*Ang

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

Kinetic:       -458.704636
Potential:     +337.434116
External:        +0.000000
XC:             -31.238441
Entropy (-ST):   -0.368496
Local:           +6.834718
--------------------------
Free energy:   -146.042739
Extrapolated:  -145.858491

Fermi level: -5.22103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78907    0.22147
  0   207     -5.64834    0.21917
  0   208     -5.53931    0.21337
  0   209     -5.36277    0.17887

  1   206     -5.54202    0.42720
  1   207     -5.29099    0.29693
  1   208     -5.18001    0.17728
  1   209     -5.02344    0.05412



Forces in eV/Ang:
  0 Cu    0.01332    0.00821    0.07887
  1 Cu   -0.00961   -0.03789   -0.16728
  2 Cu    0.00034    0.00450    0.01369
  3 Cu   -0.06706   -0.03971   -0.07862
  4 Cu   -0.06324    0.08567   -0.01453
  5 Cu    0.05126   -0.06136   -0.11362
  6 Cu    0.00558   -0.00098    0.00247
  7 Cu   -0.02551    0.00258    0.00977
  8 Cu    0.05932   -0.09013    0.00316
  9 Cu   -0.12861    0.09338   -0.07885
 10 Cu    0.00257    0.00628   -0.00910
 11 Cu    0.00585   -0.02319    0.00573
 12 Cu    0.07929   -0.00382    0.02271
 13 Cu   -0.00210    0.11512    0.02380
 14 Cu   -0.00634    0.00096    0.01039
 15 Cu    0.06771   -0.02835   -0.07382
 16 Cu    0.03884    0.05370    0.04144
 17 Cu    0.03881   -0.01698    0.05744
 18 Cu   -0.00132    0.00439   -0.00442
 19 Cu   -0.01306    0.03848   -0.12057
 20 Cu    0.00723    0.01597    0.05289
 21 Cu    0.09887    0.06161   -0.09046
 22 Cu    0.00535   -0.00981    0.00838
 23 Cu   -0.01956    0.00748   -0.00619
 24 Cu   -0.09068   -0.01197    0.01095
 25 Cu    0.02082   -0.03564   -0.03087
 26 Cu    0.01311   -0.01118   -0.01668
 27 Cu   -0.02637    0.02991    0.00884
 28 Cu    0.02720   -0.00163    0.06722
 29 Cu   -0.04880   -0.00301   -0.00757
 30 Cu   -0.00762    0.00103    0.01685
 31 Cu   -0.18110    0.17170    0.11053
 32 Cu   -0.06071   -0.05866    0.05972
 33 Cu    0.00237    0.08074   -0.12362
 34 Cu   -0.00924   -0.01651    0.00303
 35 Cu   -0.03384    0.02045    0.06503
 36 N    -0.07031    0.31912    0.02468
 37 O     0.13250    0.19337    0.01412
 38 C     0.06587    0.30209   -0.00786
 39 N    -0.01802    0.05876   -0.00455

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823900    3.120069   17.984357    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251770    1.765354   19.902286    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535530    2.425146   18.960675    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118183    0.622242   17.430888    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:18:15  -6.56   +inf  -145.858434    2      1      
iter:   2  05:19:52  -7.57  -4.69  -145.858466    2      1      
iter:   3  05:21:28  -8.08  -4.98  -145.858477    2      1      

Converged after 3 iterations.

Dipole moment: (-0.393673, -5.037413, -0.537800) |e|*Ang

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

Kinetic:       -458.634076
Potential:     +337.367957
External:        +0.000000
XC:             -31.244199
Entropy (-ST):   -0.368491
Local:           +6.836087
--------------------------
Free energy:   -146.042722
Extrapolated:  -145.858477

Fermi level: -5.22068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78869    0.22147
  0   207     -5.64804    0.21917
  0   208     -5.53893    0.21337
  0   209     -5.36244    0.17888

  1   206     -5.54164    0.42720
  1   207     -5.29066    0.29695
  1   208     -5.17964    0.17725
  1   209     -5.02310    0.05412



Forces in eV/Ang:
  0 Cu    0.01334    0.00826    0.08053
  1 Cu   -0.00969   -0.03759   -0.16728
  2 Cu    0.00018    0.00446    0.01289
  3 Cu   -0.06482   -0.03855   -0.07894
  4 Cu   -0.06310    0.08571   -0.01268
  5 Cu    0.05143   -0.06133   -0.11337
  6 Cu    0.00533   -0.00128    0.00130
  7 Cu   -0.02543    0.00214    0.00755
  8 Cu    0.05933   -0.09015    0.00490
  9 Cu   -0.12841    0.09324   -0.07853
 10 Cu    0.00213    0.00615   -0.01000
 11 Cu    0.00517   -0.02320    0.00397
 12 Cu    0.07924   -0.00374    0.02443
 13 Cu   -0.00215    0.11516    0.02388
 14 Cu   -0.00652    0.00112    0.00908
 15 Cu    0.06529   -0.02753   -0.07507
 16 Cu    0.03889    0.05377    0.04316
 17 Cu    0.03861   -0.01698    0.05743
 18 Cu   -0.00150    0.00420   -0.00609
 19 Cu   -0.01292    0.03729   -0.12107
 20 Cu    0.00734    0.01587    0.05464
 21 Cu    0.09881    0.06140   -0.09035
 22 Cu    0.00527   -0.00990    0.00682
 23 Cu   -0.02039    0.00708   -0.00889
 24 Cu   -0.09063   -0.01208    0.01279
 25 Cu    0.02092   -0.03557   -0.03050
 26 Cu    0.01339   -0.01072   -0.01765
 27 Cu   -0.02559    0.03090    0.00620
 28 Cu    0.02700   -0.00157    0.06899
 29 Cu   -0.04875   -0.00301   -0.00735
 30 Cu   -0.00720    0.00099    0.01601
 31 Cu   -0.18173    0.17293    0.11025
 32 Cu   -0.06083   -0.05876    0.06154
 33 Cu    0.00225    0.08067   -0.12352
 34 Cu   -0.00862   -0.01633    0.00206
 35 Cu   -0.03242    0.01975    0.06411
 36 N    -0.06711    0.32139    0.02707
 37 O     0.13654    0.20635   -0.00196
 38 C     0.06178    0.29633    0.00267
 39 N    -0.02047    0.05665   -0.00192

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823758    3.119910   17.984519    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251642    1.765401   19.902534    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535340    2.425146   18.960750    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118062    0.622350   17.431228    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.40   +inf  -145.858551    3      1      
iter:   2  05:34:51  -6.55  -4.29  -145.858469    2      1      
iter:   3  05:36:26  -7.22  -4.35  -145.858466    2      1      
iter:   4  05:38:04  -7.15  -4.35  -145.858469    2      1      
iter:   5  05:39:43  -5.67  -4.30  -145.858414    2      1      
iter:   6  05:41:21  -6.58  -5.13  -145.858415    1      1      
iter:   7  05:42:55  -7.32  -5.22  -145.858413    2      1      
iter:   8  05:44:28  -7.61  -5.26  -145.858411    2      1      

Converged after 8 iterations.

Dipole moment: (-0.394085, -5.036465, -0.538765) |e|*Ang

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

Kinetic:       -458.664828
Potential:     +337.392356
External:        +0.000000
XC:             -31.240083
Entropy (-ST):   -0.368505
Local:           +6.838397
--------------------------
Free energy:   -146.042664
Extrapolated:  -145.858411

Fermi level: -5.22218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79019    0.22147
  0   207     -5.64945    0.21917
  0   208     -5.54044    0.21337
  0   209     -5.36397    0.17889

  1   206     -5.54315    0.42720
  1   207     -5.29213    0.29692
  1   208     -5.18120    0.17731
  1   209     -5.02461    0.05412



Forces in eV/Ang:
  0 Cu    0.01334    0.00826    0.07928
  1 Cu   -0.00956   -0.03779   -0.16736
  2 Cu    0.00069    0.00428    0.01387
  3 Cu   -0.06388   -0.03865   -0.07821
  4 Cu   -0.06319    0.08565   -0.01405
  5 Cu    0.05133   -0.06130   -0.11368
  6 Cu    0.00548   -0.00088    0.00232
  7 Cu   -0.02537    0.00243    0.00838
  8 Cu    0.05936   -0.09010    0.00361
  9 Cu   -0.12851    0.09336   -0.07886
 10 Cu    0.00249    0.00655   -0.00896
 11 Cu    0.00535   -0.02288    0.00465
 12 Cu    0.07929   -0.00381    0.02318
 13 Cu   -0.00212    0.11512    0.02368
 14 Cu   -0.00658    0.00082    0.01031
 15 Cu    0.06397   -0.02700   -0.07314
 16 Cu    0.03884    0.05363    0.04160
 17 Cu    0.03876   -0.01702    0.05726
 18 Cu   -0.00136    0.00420   -0.00501
 19 Cu   -0.01267    0.03709   -0.12101
 20 Cu    0.00718    0.01599    0.05329
 21 Cu    0.09879    0.06152   -0.09063
 22 Cu    0.00513   -0.00978    0.00768
 23 Cu   -0.02008    0.00754   -0.00749
 24 Cu   -0.09069   -0.01196    0.01140
 25 Cu    0.02081   -0.03561   -0.03085
 26 Cu    0.01309   -0.01102   -0.01699
 27 Cu   -0.02666    0.02999    0.00798
 28 Cu    0.02719   -0.00170    0.06743
 29 Cu   -0.04879   -0.00304   -0.00770
 30 Cu   -0.00749    0.00102    0.01675
 31 Cu   -0.18198    0.17238    0.11034
 32 Cu   -0.06070   -0.05866    0.05989
 33 Cu    0.00233    0.08070   -0.12372
 34 Cu   -0.00897   -0.01638    0.00254
 35 Cu   -0.03276    0.01974    0.06525
 36 N    -0.06378    0.32875    0.01572
 37 O     0.13920    0.21051   -0.01017
 38 C     0.05717    0.28373    0.01870
 39 N    -0.01876    0.05472   -0.00684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823675    3.119854   17.984567    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251538    1.765485   19.902634    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535144    2.425126   18.960812    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118020    0.622418   17.431442    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -6.35   +inf  -145.858394    2      1      
iter:   2  05:50:02  -7.36  -4.60  -145.858376    2      1      
iter:   3  05:51:36  -7.34  -4.74  -145.858367    2      1      
iter:   4  05:53:09  -7.58  -5.08  -145.858382    2      1      

Converged after 4 iterations.

Dipole moment: (-0.394463, -5.035910, -0.539340) |e|*Ang

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

Kinetic:       -458.747837
Potential:     +337.465677
External:        +0.000000
XC:             -31.231418
Entropy (-ST):   -0.368512
Local:           +6.839451
--------------------------
Free energy:   -146.042638
Extrapolated:  -145.858382

Fermi level: -5.22284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79071    0.22147
  0   207     -5.65006    0.21916
  0   208     -5.54106    0.21337
  0   209     -5.36457    0.17887

  1   206     -5.54378    0.42719
  1   207     -5.29281    0.29694
  1   208     -5.18187    0.17732
  1   209     -5.02526    0.05412



Forces in eV/Ang:
  0 Cu    0.01337    0.00822    0.07863
  1 Cu   -0.00964   -0.03778   -0.16771
  2 Cu    0.00007    0.00463    0.01369
  3 Cu   -0.06432   -0.03829   -0.07558
  4 Cu   -0.06314    0.08568   -0.01476
  5 Cu    0.05132   -0.06135   -0.11387
  6 Cu    0.00566   -0.00112    0.00239
  7 Cu   -0.02565    0.00234    0.01068
  8 Cu    0.05928   -0.09010    0.00289
  9 Cu   -0.12858    0.09328   -0.07913
 10 Cu    0.00240    0.00610   -0.00904
 11 Cu    0.00572   -0.02358    0.00643
 12 Cu    0.07922   -0.00374    0.02244
 13 Cu   -0.00209    0.11519    0.02336
 14 Cu   -0.00632    0.00122    0.01038
 15 Cu    0.06338   -0.02655   -0.07060
 16 Cu    0.03891    0.05372    0.04128
 17 Cu    0.03875   -0.01695    0.05695
 18 Cu   -0.00137    0.00439   -0.00441
 19 Cu   -0.01302    0.03798   -0.11878
 20 Cu    0.00730    0.01592    0.05258
 21 Cu    0.09888    0.06150   -0.09083
 22 Cu    0.00546   -0.00996    0.00840
 23 Cu   -0.01964    0.00708   -0.00567
 24 Cu   -0.09067   -0.01205    0.01069
 25 Cu    0.02084   -0.03559   -0.03112
 26 Cu    0.01333   -0.01113   -0.01644
 27 Cu   -0.02571    0.03040    0.00922
 28 Cu    0.02703   -0.00158    0.06707
 29 Cu   -0.04879   -0.00301   -0.00789
 30 Cu   -0.00762    0.00107    0.01707
 31 Cu   -0.18122    0.17196    0.11128
 32 Cu   -0.06074   -0.05875    0.05955
 33 Cu    0.00232    0.08067   -0.12404
 34 Cu   -0.00913   -0.01647    0.00329
 35 Cu   -0.03344    0.01974    0.06642
 36 N    -0.06718    0.33187    0.00905
 37 O     0.13619    0.21261   -0.01179
 38 C     0.05417    0.28335    0.02172
 39 N    -0.01901    0.05555   -0.00789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823584    3.119842   17.984497    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251419    1.765637   19.902640    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534845    2.425075   18.960875    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118006    0.622493   17.431709    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:57:05  -6.05   +inf  -145.858257    2      1      
iter:   2  05:58:41  -6.96  -4.42  -145.858312    2      1      
iter:   3  06:00:17  -7.21  -4.63  -145.858357    2      1      
iter:   4  06:01:54  -7.29  -4.82  -145.858356    2      1      
iter:   5  06:03:30  -7.51  -5.08  -145.858363    2      1      

Converged after 5 iterations.

Dipole moment: (-0.394619, -5.035306, -0.538659) |e|*Ang

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

Kinetic:       -458.666522
Potential:     +337.391792
External:        +0.000000
XC:             -31.240026
Entropy (-ST):   -0.368511
Local:           +6.840648
--------------------------
Free energy:   -146.042619
Extrapolated:  -145.858363

Fermi level: -5.22197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78978    0.22146
  0   207     -5.64919    0.21916
  0   208     -5.54022    0.21337
  0   209     -5.36370    0.17887

  1   206     -5.54287    0.42719
  1   207     -5.29196    0.29696
  1   208     -5.18100    0.17733
  1   209     -5.02435    0.05410



Forces in eV/Ang:
  0 Cu    0.01334    0.00827    0.07892
  1 Cu   -0.00965   -0.03791   -0.16749
  2 Cu    0.00084    0.00412    0.01389
  3 Cu   -0.06015   -0.03698   -0.07596
  4 Cu   -0.06321    0.08562   -0.01447
  5 Cu    0.05121   -0.06139   -0.11403
  6 Cu    0.00547   -0.00082    0.00220
  7 Cu   -0.02507    0.00223    0.00766
  8 Cu    0.05941   -0.09007    0.00324
  9 Cu   -0.12858    0.09341   -0.07907
 10 Cu    0.00243    0.00674   -0.00875
 11 Cu    0.00518   -0.02258    0.00417
 12 Cu    0.07924   -0.00383    0.02278
 13 Cu   -0.00213    0.11505    0.02352
 14 Cu   -0.00687    0.00064    0.01054
 15 Cu    0.06087   -0.02568   -0.07179
 16 Cu    0.03878    0.05357    0.04141
 17 Cu    0.03882   -0.01703    0.05704
 18 Cu   -0.00127    0.00414   -0.00474
 19 Cu   -0.01180    0.03641   -0.12015
 20 Cu    0.00712    0.01600    0.05295
 21 Cu    0.09884    0.06167   -0.09084
 22 Cu    0.00500   -0.00966    0.00809
 23 Cu   -0.01978    0.00783   -0.00816
 24 Cu   -0.09066   -0.01191    0.01102
 25 Cu    0.02087   -0.03566   -0.03110
 26 Cu    0.01317   -0.01119   -0.01706
 27 Cu   -0.02649    0.02982    0.00692
 28 Cu    0.02722   -0.00171    0.06722
 29 Cu   -0.04876   -0.00301   -0.00798
 30 Cu   -0.00753    0.00124    0.01687
 31 Cu   -0.18316    0.17274    0.11039
 32 Cu   -0.06067   -0.05860    0.05971
 33 Cu    0.00239    0.08079   -0.12388
 34 Cu   -0.00872   -0.01643    0.00275
 35 Cu   -0.03279    0.01855    0.06573
 36 N    -0.06762    0.32897    0.01083
 37 O     0.13397    0.20627   -0.00654
 38 C     0.05954    0.29226    0.00521
 39 N    -0.02053    0.05256   -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                 
             Cu    Cu    CCu              
              Cu     Cu    Cu             
             Cu     Cu    Cu              
               Cu     Cu    Cu            
                 Cu    Cu     Cu          
          Cu    Cu    Cu                  
            Cu    Cu    Cu                
             Cu     Cu    Cu              
                                          
                                          
                                          
                                          

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823609    3.119931   17.984299    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251404    1.765699   19.902433    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534729    2.425045   18.960769    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118015    0.622358   17.431665    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:12:10  -6.19   +inf  -145.858456    2      1      
iter:   2  06:13:46  -7.14  -4.42  -145.858382    2      1      
iter:   3  06:15:22  -7.78  -4.64  -145.858372    2      1      

Converged after 3 iterations.

Dipole moment: (-0.394150, -5.037210, -0.539237) |e|*Ang

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

Kinetic:       -458.887187
Potential:     +337.590911
External:        +0.000000
XC:             -31.218578
Entropy (-ST):   -0.368522
Local:           +6.840743
--------------------------
Free energy:   -146.042633
Extrapolated:  -145.858372

Fermi level: -5.22182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78952    0.22146
  0   207     -5.64908    0.21917
  0   208     -5.53976    0.21334
  0   209     -5.36309    0.17871

  1   206     -5.54260    0.42717
  1   207     -5.29197    0.29712
  1   208     -5.18091    0.17739
  1   209     -5.02409    0.05405



Forces in eV/Ang:
  0 Cu    0.01338    0.00811    0.08102
  1 Cu   -0.00964   -0.03755   -0.16576
  2 Cu   -0.00049    0.00486    0.01407
  3 Cu   -0.06380   -0.03932   -0.07508
  4 Cu   -0.06327    0.08575   -0.01225
  5 Cu    0.05145   -0.06120   -0.11173
  6 Cu    0.00573   -0.00155    0.00284
  7 Cu   -0.02698    0.00272    0.01127
  8 Cu    0.05908   -0.09020    0.00539
  9 Cu   -0.12843    0.09305   -0.07732
 10 Cu    0.00241    0.00593   -0.00814
 11 Cu    0.00557   -0.02301    0.00839
 12 Cu    0.07930   -0.00365    0.02480
 13 Cu   -0.00194    0.11523    0.02542
 14 Cu   -0.00591    0.00136    0.01032
 15 Cu    0.06307   -0.02799   -0.07026
 16 Cu    0.03903    0.05388    0.04356
 17 Cu    0.03870   -0.01668    0.05903
 18 Cu   -0.00160    0.00487   -0.00467
 19 Cu   -0.01378    0.03841   -0.12194
 20 Cu    0.00756    0.01594    0.05513
 21 Cu    0.09887    0.06124   -0.08890
 22 Cu    0.00614   -0.01026    0.00840
 23 Cu   -0.02008    0.00742   -0.00461
 24 Cu   -0.09075   -0.01216    0.01313
 25 Cu    0.02067   -0.03550   -0.02942
 26 Cu    0.01364   -0.01104   -0.01647
 27 Cu   -0.02576    0.03072    0.01087
 28 Cu    0.02704   -0.00149    0.06952
 29 Cu   -0.04897   -0.00304   -0.00545
 30 Cu   -0.00744    0.00086    0.01708
 31 Cu   -0.17896    0.17222    0.11142
 32 Cu   -0.06082   -0.05880    0.06191
 33 Cu    0.00216    0.08032   -0.12195
 34 Cu   -0.00982   -0.01641    0.00289
 35 Cu   -0.03303    0.02120    0.06598
 36 N    -0.06667    0.31836    0.01888
 37 O     0.13404    0.19051    0.00323
 38 C     0.07179    0.29959   -0.01080
 39 N    -0.01648    0.04393   -0.03664

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824073    3.120561   17.983232    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251776    1.765664   19.900951    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534896    2.424917   18.960075    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118340    0.621156   17.430170    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.55   +inf  -145.859806    2      1      
iter:   2  06:27:07  -5.62  -3.62  -145.859289    2      1      
iter:   3  06:28:43  -4.97  -3.76  -145.858625    3      1      
iter:   4  06:30:20  -6.39  -4.06  -145.858473    2      1      
iter:   5  06:31:57  -7.04  -4.37  -145.858466    2      1      
iter:   6  06:33:34  -6.45  -4.40  -145.858454    2      1      
iter:   7  06:35:11  -6.56  -4.65  -145.858433    2      1      
iter:   8  06:36:48  -6.75  -4.76  -145.858432    2      1      
iter:   9  06:38:25  -7.03  -4.93  -145.858436    2      1      
iter:  10  06:40:01  -7.49  -4.89  -145.858422    2      1      

Converged after 10 iterations.

Dipole moment: (-0.388137, -5.048288, -0.534890) |e|*Ang

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

Kinetic:       -458.696808
Potential:     +337.426012
External:        +0.000000
XC:             -31.245773
Entropy (-ST):   -0.368434
Local:           +6.842363
--------------------------
Free energy:   -146.042639
Extrapolated:  -145.858422

Fermi level: -5.21730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78512    0.22146
  0   207     -5.64477    0.21917
  0   208     -5.53569    0.21338
  0   209     -5.35862    0.17873

  1   206     -5.53829    0.42720
  1   207     -5.28736    0.29703
  1   208     -5.17625    0.17724
  1   209     -5.01946    0.05399



Forces in eV/Ang:
  0 Cu    0.01329    0.00821    0.08006
  1 Cu   -0.00966   -0.03771   -0.16660
  2 Cu   -0.00025    0.00495    0.01289
  3 Cu   -0.07804   -0.04210   -0.08455
  4 Cu   -0.06323    0.08575   -0.01323
  5 Cu    0.05142   -0.06140   -0.11295
  6 Cu    0.00561   -0.00117    0.00268
  7 Cu   -0.02612    0.00314    0.00932
  8 Cu    0.05929   -0.09023    0.00441
  9 Cu   -0.12852    0.09338   -0.07807
 10 Cu    0.00255    0.00537   -0.01097
 11 Cu    0.00743   -0.02504    0.00454
 12 Cu    0.07928   -0.00377    0.02401
 13 Cu   -0.00217    0.11512    0.02452
 14 Cu   -0.00557    0.00110    0.00877
 15 Cu    0.07671   -0.03130   -0.07896
 16 Cu    0.03886    0.05382    0.04279
 17 Cu    0.03866   -0.01694    0.05817
 18 Cu   -0.00163    0.00458   -0.00533
 19 Cu   -0.01517    0.03717   -0.11907
 20 Cu    0.00726    0.01581    0.05427
 21 Cu    0.09891    0.06151   -0.08973
 22 Cu    0.00577   -0.00985    0.00816
 23 Cu   -0.01992    0.00705   -0.00660
 24 Cu   -0.09063   -0.01193    0.01234
 25 Cu    0.02091   -0.03565   -0.03028
 26 Cu    0.01306   -0.01117   -0.01655
 27 Cu   -0.02627    0.03043    0.00797
 28 Cu    0.02716   -0.00154    0.06866
 29 Cu   -0.04887   -0.00301   -0.00689
 30 Cu   -0.00731    0.00109    0.01600
 31 Cu   -0.17818    0.17055    0.10903
 32 Cu   -0.06073   -0.05876    0.06118
 33 Cu    0.00221    0.08076   -0.12285
 34 Cu   -0.00958   -0.01661    0.00283
 35 Cu   -0.03597    0.02491    0.06152
 36 N    -0.09144    0.27606    0.08589
 37 O     0.11863    0.16017    0.05438
 38 C     0.09793    0.36462   -0.09929
 39 N    -0.00752    0.07921    0.00736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823665    3.120012   17.984117    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251474    1.765620   19.902179    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534842    2.425048   18.960587    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118053    0.622149   17.431353    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:48:38  -4.81   +inf  -145.858492    2      1      
iter:   2  06:50:15  -5.76  -3.74  -145.858361    2      1      
iter:   3  06:51:51  -6.15  -4.08  -145.858452    2      1      
iter:   4  06:53:28  -5.66  -4.39  -145.858414    2      1      
iter:   5  06:55:04  -6.44  -4.48  -145.858422    2      1      
iter:   6  06:56:39  -6.98  -4.51  -145.858393    2      1      
iter:   7  06:58:12  -6.80  -4.71  -145.858389    2      1      
iter:   8  06:59:49  -6.73  -4.76  -145.858387    2      1      
iter:   9  07:01:26  -6.99  -4.87  -145.858382    2      1      
iter:  10  07:03:03  -7.19  -4.86  -145.858384    2      1      
iter:  11  07:04:40  -7.14  -5.00  -145.858398    2      1      
iter:  12  07:06:15  -7.98  -5.28  -145.858397    2      1      

Converged after 12 iterations.

Dipole moment: (-0.392811, -5.038910, -0.537458) |e|*Ang

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

Kinetic:       -458.679014
Potential:     +337.406892
External:        +0.000000
XC:             -31.238981
Entropy (-ST):   -0.368481
Local:           +6.836945
--------------------------
Free energy:   -146.042638
Extrapolated:  -145.858397

Fermi level: -5.22051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78830    0.22146
  0   207     -5.64778    0.21917
  0   208     -5.53879    0.21337
  0   209     -5.36218    0.17885

  1   206     -5.54145    0.42719
  1   207     -5.29052    0.29698
  1   208     -5.17951    0.17730
  1   209     -5.02283    0.05407



Forces in eV/Ang:
  0 Cu    0.01336    0.00824    0.07956
  1 Cu   -0.00961   -0.03785   -0.16753
  2 Cu    0.00054    0.00426    0.01421
  3 Cu   -0.06121   -0.03884   -0.07739
  4 Cu   -0.06320    0.08566   -0.01382
  5 Cu    0.05125   -0.06132   -0.11365
  6 Cu    0.00559   -0.00111    0.00199
  7 Cu   -0.02554    0.00215    0.00780
  8 Cu    0.05934   -0.09010    0.00391
  9 Cu   -0.12857    0.09333   -0.07887
 10 Cu    0.00252    0.00683   -0.00827
 11 Cu    0.00451   -0.02165    0.00592
 12 Cu    0.07925   -0.00380    0.02342
 13 Cu   -0.00208    0.11511    0.02369
 14 Cu   -0.00670    0.00066    0.01063
 15 Cu    0.06060   -0.02661   -0.07171
 16 Cu    0.03886    0.05365    0.04211
 17 Cu    0.03882   -0.01698    0.05723
 18 Cu   -0.00147    0.00446   -0.00482
 19 Cu   -0.01191    0.03491   -0.12102
 20 Cu    0.00721    0.01599    0.05359
 21 Cu    0.09881    0.06159   -0.09058
 22 Cu    0.00541   -0.00980    0.00771
 23 Cu   -0.01990    0.00770   -0.00809
 24 Cu   -0.09069   -0.01200    0.01166
 25 Cu    0.02081   -0.03561   -0.03080
 26 Cu    0.01326   -0.01112   -0.01697
 27 Cu   -0.02609    0.03017    0.00726
 28 Cu    0.02714   -0.00164    0.06796
 29 Cu   -0.04880   -0.00299   -0.00762
 30 Cu   -0.00751    0.00093    0.01669
 31 Cu   -0.18234    0.17305    0.11050
 32 Cu   -0.06071   -0.05868    0.06041
 33 Cu    0.00238    0.08068   -0.12380
 34 Cu   -0.00921   -0.01631    0.00264
 35 Cu   -0.03237    0.01984    0.06488
 36 N    -0.06657    0.31574    0.03231
 37 O     0.13373    0.19079    0.01319
 38 C     0.07763    0.31294   -0.02400
 39 N    -0.01443    0.05335   -0.02063

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823693    3.119991   17.984191    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251478    1.765548   19.902258    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534944    2.425059   18.960557    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118051    0.622210   17.431362    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -6.39   +inf  -145.858329    2      1      
iter:   2  07:11:57  -7.47  -4.66  -145.858356    2      1      
iter:   3  07:13:34  -7.53  -4.78  -145.858381    2      1      

Converged after 3 iterations.

Dipole moment: (-0.393277, -5.038294, -0.537444) |e|*Ang

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

Kinetic:       -458.750598
Potential:     +337.470459
External:        +0.000000
XC:             -31.230888
Entropy (-ST):   -0.368515
Local:           +6.836904
--------------------------
Free energy:   -146.042638
Extrapolated:  -145.858381

Fermi level: -5.22096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78886    0.22147
  0   207     -5.64831    0.21917
  0   208     -5.53918    0.21337
  0   209     -5.36250    0.17880

  1   206     -5.54190    0.42719
  1   207     -5.29096    0.29698
  1   208     -5.18003    0.17737
  1   209     -5.02328    0.05407



Forces in eV/Ang:
  0 Cu    0.01330    0.00825    0.07756
  1 Cu   -0.00970   -0.03758   -0.16729
  2 Cu   -0.00005    0.00563    0.01421
  3 Cu   -0.06817   -0.03771   -0.07677
  4 Cu   -0.06322    0.08561   -0.01578
  5 Cu    0.05142   -0.06140   -0.11358
  6 Cu    0.00578   -0.00119    0.00363
  7 Cu   -0.02541    0.00333    0.01125
  8 Cu    0.05934   -0.09010    0.00194
  9 Cu   -0.12842    0.09330   -0.07889
 10 Cu    0.00257    0.00541   -0.00978
 11 Cu    0.00701   -0.02608    0.00576
 12 Cu    0.07928   -0.00374    0.02137
 13 Cu   -0.00205    0.11520    0.02379
 14 Cu   -0.00582    0.00198    0.01063
 15 Cu    0.06752   -0.02676   -0.07226
 16 Cu    0.03882    0.05372    0.04033
 17 Cu    0.03867   -0.01690    0.05760
 18 Cu   -0.00148    0.00442   -0.00360
 19 Cu   -0.01463    0.03805   -0.11805
 20 Cu    0.00731    0.01590    0.05176
 21 Cu    0.09891    0.06143   -0.09039
 22 Cu    0.00604   -0.01032    0.00956
 23 Cu   -0.01916    0.00631   -0.00516
 24 Cu   -0.09065   -0.01191    0.00973
 25 Cu    0.02085   -0.03558   -0.03110
 26 Cu    0.01316   -0.01097   -0.01575
 27 Cu   -0.02648    0.03001    0.00949
 28 Cu    0.02719   -0.00174    0.06603
 29 Cu   -0.04884   -0.00314   -0.00754
 30 Cu   -0.00773    0.00072    0.01762
 31 Cu   -0.18004    0.17136    0.11175
 32 Cu   -0.06081   -0.05866    0.05869
 33 Cu    0.00212    0.08063   -0.12351
 34 Cu   -0.00992   -0.01698    0.00371
 35 Cu   -0.03539    0.02123    0.06511
 36 N    -0.06351    0.31696    0.03816
 37 O     0.13468    0.19089    0.01347
 38 C     0.07725    0.30722   -0.01466
 39 N    -0.01878    0.06672   -0.00939

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824115    3.119596   17.986125    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251423    1.764355   19.903975    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536583    2.425115   18.960454    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117915    0.624217   17.432301    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.24   +inf  -145.858997    3      1      
iter:   2  07:26:51  -5.16  -3.55  -145.858422    2      1      
iter:   3  07:28:29  -5.55  -3.85  -145.858342    2      1      
iter:   4  07:30:07  -4.98  -3.98  -145.857786    3      1      
iter:   5  07:31:44  -5.68  -4.05  -145.857790    2      1      
iter:   6  07:33:20  -5.91  -4.10  -145.857776    2      1      
iter:   7  07:34:57  -6.15  -4.34  -145.857780    2      1      
iter:   8  07:36:34  -5.94  -4.49  -145.857867    2      1      
iter:   9  07:38:11  -6.41  -4.53  -145.857871    2      1      
iter:  10  07:39:49  -6.32  -4.55  -145.857767    2      1      
iter:  11  07:41:26  -6.88  -4.81  -145.857762    2      1      
iter:  12  07:43:03  -7.12  -4.80  -145.857755    2      1      
iter:  13  07:44:39  -6.96  -4.88  -145.857746    2      1      
iter:  14  07:46:11  -7.78  -4.97  -145.857748    2      1      

Converged after 14 iterations.

Dipole moment: (-0.403428, -5.017729, -0.546265) |e|*Ang

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

Kinetic:       -458.842942
Potential:     +337.546822
External:        +0.000000
XC:             -31.210089
Entropy (-ST):   -0.368599
Local:           +6.832761
--------------------------
Free energy:   -146.042047
Extrapolated:  -145.857748

Fermi level: -5.23054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79918    0.22147
  0   207     -5.65764    0.21916
  0   208     -5.54845    0.21334
  0   209     -5.37274    0.17903

  1   206     -5.55146    0.42719
  1   207     -5.30039    0.29683
  1   208     -5.18972    0.17749
  1   209     -5.03335    0.05430



Forces in eV/Ang:
  0 Cu    0.01328    0.00829    0.07894
  1 Cu   -0.00970   -0.03756   -0.16729
  2 Cu   -0.00012    0.00479    0.01405
  3 Cu   -0.05013   -0.03373   -0.06687
  4 Cu   -0.06328    0.08552   -0.01448
  5 Cu    0.05144   -0.06130   -0.11330
  6 Cu    0.00560   -0.00110    0.00287
  7 Cu   -0.02589    0.00255    0.00939
  8 Cu    0.05930   -0.09014    0.00325
  9 Cu   -0.12833    0.09319   -0.07874
 10 Cu    0.00250    0.00614   -0.00796
 11 Cu    0.00450   -0.02345    0.00592
 12 Cu    0.07934   -0.00375    0.02267
 13 Cu   -0.00191    0.11521    0.02408
 14 Cu   -0.00643    0.00152    0.01127
 15 Cu    0.05254   -0.02290   -0.06548
 16 Cu    0.03879    0.05363    0.04163
 17 Cu    0.03868   -0.01686    0.05760
 18 Cu   -0.00130    0.00471   -0.00364
 19 Cu   -0.01248    0.04319   -0.12475
 20 Cu    0.00741    0.01606    0.05299
 21 Cu    0.09890    0.06141   -0.09009
 22 Cu    0.00577   -0.01034    0.00873
 23 Cu   -0.01898    0.00718   -0.00697
 24 Cu   -0.09068   -0.01200    0.01100
 25 Cu    0.02073   -0.03557   -0.03084
 26 Cu    0.01354   -0.01099   -0.01659
 27 Cu   -0.02601    0.02992    0.00808
 28 Cu    0.02726   -0.00177    0.06722
 29 Cu   -0.04881   -0.00317   -0.00720
 30 Cu   -0.00774    0.00074    0.01778
 31 Cu   -0.18256    0.17492    0.10947
 32 Cu   -0.06085   -0.05858    0.05988
 33 Cu    0.00211    0.08053   -0.12339
 34 Cu   -0.00939   -0.01641    0.00315
 35 Cu   -0.03068    0.01255    0.06980
 36 N    -0.02874    0.40889   -0.10885
 37 O     0.18648    0.30898   -0.16230
 38 C    -0.01828    0.12279    0.26400
 39 N    -0.03040    0.01186   -0.03067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823755    3.119985   17.984416    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251536    1.765409   19.902338    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535173    2.425024   18.960566    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118079    0.622449   17.431437    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:50:05  -4.32   +inf  -145.860347    3      1      
iter:   2  07:51:41  -5.27  -3.68  -145.859452    2      1      
iter:   3  07:53:18  -5.58  -3.89  -145.858869    2      1      
iter:   4  07:54:55  -5.14  -4.05  -145.858528    3      1      
iter:   5  07:56:31  -5.66  -4.10  -145.858462    2      1      
iter:   6  07:58:08  -6.15  -4.18  -145.858461    2      1      
iter:   7  07:59:44  -6.07  -4.37  -145.858422    2      1      
iter:   8  08:01:20  -6.13  -4.49  -145.858448    2      1      
iter:   9  08:02:56  -6.57  -4.48  -145.858428    2      1      
iter:  10  08:04:33  -6.36  -4.59  -145.858368    2      1      
iter:  11  08:06:07  -7.05  -4.84  -145.858366    2      1      
iter:  12  08:07:41  -7.82  -4.87  -145.858368    2      1      

Converged after 12 iterations.

Dipole moment: (-0.394777, -5.035483, -0.539051) |e|*Ang

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

Kinetic:       -458.773654
Potential:     +337.485155
External:        +0.000000
XC:             -31.231381
Entropy (-ST):   -0.368524
Local:           +6.845775
--------------------------
Free energy:   -146.042630
Extrapolated:  -145.858368

Fermi level: -5.22225

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79024    0.22147
  0   207     -5.64954    0.21917
  0   208     -5.54038    0.21336
  0   209     -5.36387    0.17883

  1   206     -5.54314    0.42719
  1   207     -5.29225    0.29698
  1   208     -5.18131    0.17736
  1   209     -5.02462    0.05410



Forces in eV/Ang:
  0 Cu    0.01331    0.00822    0.07867
  1 Cu   -0.00969   -0.03772   -0.16716
  2 Cu    0.00029    0.00479    0.01378
  3 Cu   -0.06647   -0.03690   -0.07625
  4 Cu   -0.06321    0.08567   -0.01471
  5 Cu    0.05138   -0.06139   -0.11349
  6 Cu    0.00560   -0.00100    0.00266
  7 Cu   -0.02560    0.00285    0.01148
  8 Cu    0.05929   -0.09013    0.00304
  9 Cu   -0.12852    0.09332   -0.07875
 10 Cu    0.00247    0.00579   -0.00986
 11 Cu    0.00754   -0.02480    0.00576
 12 Cu    0.07926   -0.00375    0.02253
 13 Cu   -0.00210    0.11519    0.02387
 14 Cu   -0.00618    0.00120    0.00975
 15 Cu    0.06686   -0.02683   -0.07292
 16 Cu    0.03888    0.05375    0.04128
 17 Cu    0.03873   -0.01689    0.05761
 18 Cu   -0.00142    0.00439   -0.00485
 19 Cu   -0.01553    0.03712   -0.12006
 20 Cu    0.00730    0.01588    0.05275
 21 Cu    0.09895    0.06145   -0.09034
 22 Cu    0.00557   -0.01001    0.00844
 23 Cu   -0.02028    0.00743   -0.00529
 24 Cu   -0.09064   -0.01196    0.01085
 25 Cu    0.02086   -0.03562   -0.03078
 26 Cu    0.01302   -0.01108   -0.01651
 27 Cu   -0.02656    0.03034    0.01003
 28 Cu    0.02713   -0.00162    0.06712
 29 Cu   -0.04887   -0.00306   -0.00745
 30 Cu   -0.00747    0.00118    0.01647
 31 Cu   -0.17941    0.17005    0.11295
 32 Cu   -0.06075   -0.05872    0.05962
 33 Cu    0.00222    0.08068   -0.12347
 34 Cu   -0.00938   -0.01684    0.00298
 35 Cu   -0.03488    0.02279    0.06523
 36 N    -0.06270    0.32393    0.02794
 37 O     0.13963    0.20471   -0.01015
 38 C     0.06110    0.28045    0.02160
 39 N    -0.02006    0.05760   -0.01619

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823745    3.119984   17.984478    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251602    1.765455   19.902224    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535147    2.424984   18.960627    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118115    0.622428   17.431331    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:11:48  -6.01   +inf  -145.858569    2      1      
iter:   2  08:13:24  -7.20  -4.34  -145.858499    2      1      
iter:   3  08:15:01  -6.64  -4.44  -145.858382    2      1      
iter:   4  08:16:38  -7.04  -4.86  -145.858390    2      1      
iter:   5  08:18:13  -7.32  -4.93  -145.858382    2      1      
iter:   6  08:19:49  -7.49  -5.01  -145.858383    2      1      

Converged after 6 iterations.

Dipole moment: (-0.394401, -5.035966, -0.538487) |e|*Ang

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

Kinetic:       -458.676435
Potential:     +337.402496
External:        +0.000000
XC:             -31.242488
Entropy (-ST):   -0.368508
Local:           +6.842298
--------------------------
Free energy:   -146.042636
Extrapolated:  -145.858383

Fermi level: -5.22200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78984    0.22146
  0   207     -5.64924    0.21917
  0   208     -5.54036    0.21338
  0   209     -5.36371    0.17886

  1   206     -5.54297    0.42720
  1   207     -5.29197    0.29694
  1   208     -5.18103    0.17732
  1   209     -5.02440    0.05411



Forces in eV/Ang:
  0 Cu    0.01332    0.00828    0.07813
  1 Cu   -0.00965   -0.03772   -0.16807
  2 Cu    0.00025    0.00470    0.01424
  3 Cu   -0.06160   -0.03800   -0.07616
  4 Cu   -0.06316    0.08562   -0.01518
  5 Cu    0.05127   -0.06133   -0.11420
  6 Cu    0.00572   -0.00128    0.00260
  7 Cu   -0.02545    0.00239    0.00817
  8 Cu    0.05933   -0.09011    0.00251
  9 Cu   -0.12849    0.09324   -0.07950
 10 Cu    0.00245    0.00647   -0.00809
 11 Cu    0.00455   -0.02265    0.00553
 12 Cu    0.07928   -0.00375    0.02203
 13 Cu   -0.00201    0.11518    0.02309
 14 Cu   -0.00655    0.00134    0.01121
 15 Cu    0.06192   -0.02631   -0.07187
 16 Cu    0.03883    0.05368    0.04079
 17 Cu    0.03877   -0.01697    0.05668
 18 Cu   -0.00133    0.00415   -0.00384
 19 Cu   -0.01153    0.03708   -0.11970
 20 Cu    0.00730    0.01594    0.05223
 21 Cu    0.09883    0.06154   -0.09102
 22 Cu    0.00553   -0.01000    0.00842
 23 Cu   -0.01912    0.00707   -0.00734
 24 Cu   -0.09067   -0.01199    0.01026
 25 Cu    0.02076   -0.03554   -0.03150
 26 Cu    0.01340   -0.01099   -0.01653
 27 Cu   -0.02592    0.02984    0.00738
 28 Cu    0.02712   -0.00167    0.06658
 29 Cu   -0.04875   -0.00308   -0.00818
 30 Cu   -0.00774    0.00077    0.01780
 31 Cu   -0.18283    0.17349    0.11043
 32 Cu   -0.06078   -0.05869    0.05915
 33 Cu    0.00231    0.08065   -0.12439
 34 Cu   -0.00921   -0.01639    0.00331
 35 Cu   -0.03287    0.01849    0.06604
 36 N    -0.06501    0.32764    0.01355
 37 O     0.13679    0.19920   -0.00009
 38 C     0.06647    0.29618    0.00368
 39 N    -0.01767    0.05142   -0.01715

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823692    3.120002   17.984367    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251588    1.765446   19.902166    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535100    2.424987   18.960640    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118119    0.622347   17.431298    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.93   +inf  -145.858424    2      1      
iter:   2  08:27:03  -7.17  -4.30  -145.858424    2      1      
iter:   3  08:28:39  -6.91  -4.43  -145.858414    2      1      
iter:   4  08:30:11  -6.63  -4.70  -145.858379    2      1      
iter:   5  08:31:44  -7.09  -5.17  -145.858376    2      1      
iter:   6  08:33:19  -7.74  -5.19  -145.858376    2      1      

Converged after 6 iterations.

Dipole moment: (-0.393972, -5.036831, -0.538031) |e|*Ang

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

Kinetic:       -458.705637
Potential:     +337.431277
External:        +0.000000
XC:             -31.238852
Entropy (-ST):   -0.368514
Local:           +6.839094
--------------------------
Free energy:   -146.042632
Extrapolated:  -145.858376

Fermi level: -5.22127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78917    0.22147
  0   207     -5.64855    0.21917
  0   208     -5.53951    0.21337
  0   209     -5.36292    0.17884

  1   206     -5.54219    0.42719
  1   207     -5.29126    0.29697
  1   208     -5.18030    0.17733
  1   209     -5.02364    0.05410



Forces in eV/Ang:
  0 Cu    0.01332    0.00824    0.07882
  1 Cu   -0.00966   -0.03771   -0.16735
  2 Cu    0.00036    0.00475    0.01388
  3 Cu   -0.06468   -0.03810   -0.07631
  4 Cu   -0.06321    0.08565   -0.01456
  5 Cu    0.05140   -0.06138   -0.11369
  6 Cu    0.00567   -0.00111    0.00271
  7 Cu   -0.02583    0.00279    0.01026
  8 Cu    0.05930   -0.09014    0.00311
  9 Cu   -0.12854    0.09332   -0.07894
 10 Cu    0.00245    0.00614   -0.00928
 11 Cu    0.00612   -0.02392    0.00599
 12 Cu    0.07927   -0.00375    0.02265
 13 Cu   -0.00211    0.11520    0.02368
 14 Cu   -0.00637    0.00122    0.01029
 15 Cu    0.06526   -0.02733   -0.07240
 16 Cu    0.03886    0.05372    0.04147
 17 Cu    0.03873   -0.01694    0.05742
 18 Cu   -0.00134    0.00429   -0.00445
 19 Cu   -0.01332    0.03820   -0.12029
 20 Cu    0.00732    0.01593    0.05287
 21 Cu    0.09893    0.06147   -0.09055
 22 Cu    0.00553   -0.00995    0.00845
 23 Cu   -0.01965    0.00713   -0.00590
 24 Cu   -0.09067   -0.01199    0.01091
 25 Cu    0.02086   -0.03561   -0.03101
 26 Cu    0.01312   -0.01106   -0.01645
 27 Cu   -0.02640    0.03032    0.00923
 28 Cu    0.02714   -0.00164    0.06723
 29 Cu   -0.04886   -0.00305   -0.00763
 30 Cu   -0.00765    0.00100    0.01692
 31 Cu   -0.18108    0.17215    0.11115
 32 Cu   -0.06077   -0.05869    0.05977
 33 Cu    0.00226    0.08066   -0.12364
 34 Cu   -0.00928   -0.01667    0.00301
 35 Cu   -0.03387    0.01978    0.06572
 36 N    -0.06613    0.32326    0.01814
 37 O     0.13235    0.19139    0.01118
 38 C     0.06801    0.30209   -0.00812
 39 N    -0.01912    0.05295   -0.01384

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823444    3.120047   17.983997    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251466    1.765348   19.902147    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534903    2.425011   18.960666    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118091    0.622084   17.431352    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:37:20  -5.91   +inf  -145.858341    2      1      
iter:   2  08:38:57  -6.87  -4.32  -145.858383    2      1      
iter:   3  08:40:34  -7.30  -4.61  -145.858397    2      1      
iter:   4  08:42:10  -6.62  -4.72  -145.858345    2      1      
iter:   5  08:43:47  -7.38  -5.04  -145.858347    2      1      
iter:   6  08:45:22  -7.81  -5.14  -145.858349    2      1      

Converged after 6 iterations.

Dipole moment: (-0.392311, -5.039458, -0.537296) |e|*Ang

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

Kinetic:       -458.736630
Potential:     +337.458760
External:        +0.000000
XC:             -31.231980
Entropy (-ST):   -0.368486
Local:           +6.835745
--------------------------
Free energy:   -146.042592
Extrapolated:  -145.858349

Fermi level: -5.22030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78810    0.22146
  0   207     -5.64759    0.21917
  0   208     -5.53854    0.21337
  0   209     -5.36191    0.17883

  1   206     -5.54122    0.42719
  1   207     -5.29034    0.29701
  1   208     -5.17932    0.17731
  1   209     -5.02260    0.05406



Forces in eV/Ang:
  0 Cu    0.01334    0.00823    0.07945
  1 Cu   -0.00965   -0.03780   -0.16707
  2 Cu    0.00027    0.00450    0.01363
  3 Cu   -0.06436   -0.03908   -0.07755
  4 Cu   -0.06322    0.08567   -0.01388
  5 Cu    0.05127   -0.06132   -0.11337
  6 Cu    0.00567   -0.00121    0.00223
  7 Cu   -0.02593    0.00254    0.00867
  8 Cu    0.05930   -0.09013    0.00375
  9 Cu   -0.12852    0.09330   -0.07860
 10 Cu    0.00249    0.00641   -0.00880
 11 Cu    0.00526   -0.02255    0.00554
 12 Cu    0.07926   -0.00378    0.02331
 13 Cu   -0.00203    0.11510    0.02405
 14 Cu   -0.00641    0.00101    0.01036
 15 Cu    0.06433   -0.02741   -0.07267
 16 Cu    0.03884    0.05367    0.04204
 17 Cu    0.03876   -0.01694    0.05763
 18 Cu   -0.00148    0.00424   -0.00477
 19 Cu   -0.01195    0.03716   -0.11972
 20 Cu    0.00727    0.01596    0.05349
 21 Cu    0.09882    0.06158   -0.09023
 22 Cu    0.00546   -0.00986    0.00801
 23 Cu   -0.01958    0.00727   -0.00681
 24 Cu   -0.09068   -0.01200    0.01155
 25 Cu    0.02077   -0.03560   -0.03063
 26 Cu    0.01332   -0.01112   -0.01699
 27 Cu   -0.02629    0.03029    0.00801
 28 Cu    0.02718   -0.00163    0.06786
 29 Cu   -0.04877   -0.00305   -0.00724
 30 Cu   -0.00752    0.00095    0.01685
 31 Cu   -0.18197    0.17242    0.10952
 32 Cu   -0.06074   -0.05865    0.06033
 33 Cu    0.00231    0.08071   -0.12344
 34 Cu   -0.00923   -0.01637    0.00264
 35 Cu   -0.03371    0.01983    0.06439
 36 N    -0.07527    0.31261    0.03250
 37 O     0.13146    0.19450    0.00760
 38 C     0.06831    0.31256   -0.02492
 39 N    -0.01679    0.05244   -0.01327

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823420    3.119984   17.984144    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251367    1.765291   19.902386    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534902    2.425037   18.960605    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118037    0.622207   17.431564    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -6.04   +inf  -145.858246    2      1      
iter:   2  08:57:08  -6.96  -4.27  -145.858302    2      1      
iter:   3  08:58:44  -7.35  -4.62  -145.858332    2      1      
iter:   4  09:00:18  -6.73  -4.85  -145.858310    2      1      
iter:   5  09:01:52  -7.51  -4.90  -145.858317    2      1      

Converged after 5 iterations.

Dipole moment: (-0.393286, -5.038303, -0.538236) |e|*Ang

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

Kinetic:       -458.727850
Potential:     +337.447750
External:        +0.000000
XC:             -31.229123
Entropy (-ST):   -0.368503
Local:           +6.835157
--------------------------
Free energy:   -146.042569
Extrapolated:  -145.858317

Fermi level: -5.22109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78892    0.22146
  0   207     -5.64836    0.21917
  0   208     -5.53919    0.21336
  0   209     -5.36261    0.17880

  1   206     -5.54195    0.42718
  1   207     -5.29116    0.29704
  1   208     -5.18014    0.17735
  1   209     -5.02339    0.05406



Forces in eV/Ang:
  0 Cu    0.01332    0.00822    0.08016
  1 Cu   -0.00965   -0.03768   -0.16623
  2 Cu    0.00033    0.00486    0.01382
  3 Cu   -0.06573   -0.03818   -0.07734
  4 Cu   -0.06325    0.08567   -0.01315
  5 Cu    0.05141   -0.06135   -0.11258
  6 Cu    0.00554   -0.00106    0.00250
  7 Cu   -0.02560    0.00279    0.01005
  8 Cu    0.05928   -0.09015    0.00455
  9 Cu   -0.12851    0.09330   -0.07787
 10 Cu    0.00255    0.00602   -0.00946
 11 Cu    0.00615   -0.02426    0.00537
 12 Cu    0.07925   -0.00374    0.02401
 13 Cu   -0.00209    0.11518    0.02482
 14 Cu   -0.00624    0.00131    0.01021
 15 Cu    0.06559   -0.02679   -0.07211
 16 Cu    0.03886    0.05372    0.04275
 17 Cu    0.03875   -0.01688    0.05850
 18 Cu   -0.00130    0.00443   -0.00476
 19 Cu   -0.01435    0.03589   -0.11921
 20 Cu    0.00731    0.01591    0.05427
 21 Cu    0.09894    0.06146   -0.08951
 22 Cu    0.00562   -0.01001    0.00840
 23 Cu   -0.02026    0.00744   -0.00665
 24 Cu   -0.09065   -0.01196    0.01234
 25 Cu    0.02083   -0.03565   -0.03000
 26 Cu    0.01305   -0.01098   -0.01678
 27 Cu   -0.02658    0.03034    0.00869
 28 Cu    0.02718   -0.00164    0.06859
 29 Cu   -0.04894   -0.00306   -0.00647
 30 Cu   -0.00759    0.00092    0.01688
 31 Cu   -0.18006    0.17088    0.11126
 32 Cu   -0.06075   -0.05869    0.06104
 33 Cu    0.00218    0.08061   -0.12255
 34 Cu   -0.00943   -0.01677    0.00290
 35 Cu   -0.03375    0.02298    0.06340
 36 N    -0.06161    0.30851    0.05221
 37 O     0.13664    0.20048    0.00574
 38 C     0.07213    0.30299   -0.00775
 39 N    -0.01954    0.06642   -0.01121

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.819024    3.115662   17.990618    ( 0.0000,  0.0000,  0.0000)
  37 O      2.242814    1.760910   19.918165    ( 0.0000,  0.0000,  0.0000)
  38 C      2.532189    2.427241   18.956502    ( 0.0000,  0.0000,  0.0000)
  39 N      1.113849    0.627932   17.446270    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:07:26  -2.52   +inf  -145.984562    3      1      
iter:   2  09:09:02  -3.48  -2.56  -145.889516    3      1      
iter:   3  09:10:37  -3.74  -2.85  -145.865283    3      1      
iter:   4  09:12:14  -3.45  -3.06  -145.841639    3      1      
iter:   5  09:13:50  -3.76  -3.14  -145.836762    3      1      
iter:   6  09:15:27  -4.16  -3.21  -145.833262    3      1      
iter:   7  09:17:03  -4.52  -3.41  -145.831711    3      1      
iter:   8  09:18:40  -4.22  -3.55  -145.831533    3      1      
iter:   9  09:20:17  -4.80  -3.68  -145.831173    2      1      
iter:  10  09:21:52  -4.73  -3.74  -145.830383    2      1      
iter:  11  09:23:29  -5.18  -3.96  -145.830456    2      1      
iter:  12  09:25:06  -5.74  -3.98  -145.830298    2      1      
iter:  13  09:26:41  -6.01  -4.11  -145.830272    2      1      
iter:  14  09:28:16  -5.58  -4.21  -145.830330    3      1      
iter:  15  09:29:53  -6.02  -4.20  -145.830316    2      1      
iter:  16  09:31:30  -6.50  -4.28  -145.830272    2      1      
iter:  17  09:33:07  -7.12  -4.38  -145.830252    2      1      
iter:  18  09:34:44  -7.14  -4.44  -145.830242    2      1      
iter:  19  09:36:20  -6.69  -4.49  -145.830223    2      1      
iter:  20  09:37:55  -6.93  -4.60  -145.830219    2      1      
iter:  21  09:39:28  -6.99  -4.64  -145.830220    2      1      
iter:  22  09:41:01  -7.68  -4.75  -145.830224    2      1      

Converged after 22 iterations.

Dipole moment: (-0.419383, -4.970367, -0.596592) |e|*Ang

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

Kinetic:       -460.138138
Potential:     +338.604114
External:        +0.000000
XC:             -30.925755
Entropy (-ST):   -0.368522
Local:           +6.813816
--------------------------
Free energy:   -146.014485
Extrapolated:  -145.830224

Fermi level: -5.28563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.85610    0.22148
  0   207     -5.71117    0.21911
  0   208     -5.60120    0.21314
  0   209     -5.43125    0.18021

  1   206     -5.60629    0.42715
  1   207     -5.35531    0.29666
  1   208     -5.24577    0.17851
  1   209     -5.08859    0.05437



Forces in eV/Ang:
  0 Cu    0.01365    0.00848    0.08110
  1 Cu   -0.00966   -0.03759   -0.16740
  2 Cu    0.00133    0.00283    0.01723
  3 Cu    0.03470    0.00653   -0.00694
  4 Cu   -0.06326    0.08537   -0.01288
  5 Cu    0.05145   -0.06124   -0.11324
  6 Cu    0.00483   -0.00019    0.00281
  7 Cu   -0.02317   -0.00004    0.01175
  8 Cu    0.05942   -0.08987    0.00526
  9 Cu   -0.12830    0.09316   -0.07843
 10 Cu    0.00236    0.00797   -0.00420
 11 Cu    0.00300   -0.02061    0.00555
 12 Cu    0.07905   -0.00369    0.02448
 13 Cu   -0.00192    0.11541    0.02444
 14 Cu   -0.00805    0.00030    0.01416
 15 Cu   -0.04361    0.01815   -0.00730
 16 Cu    0.03877    0.05306    0.04362
 17 Cu    0.03898   -0.01701    0.05747
 18 Cu   -0.00086    0.00443   -0.00290
 19 Cu   -0.02147   -0.00260   -0.11239
 20 Cu    0.00744    0.01648    0.05450
 21 Cu    0.09878    0.06134   -0.09053
 22 Cu    0.00480   -0.00992    0.00991
 23 Cu   -0.01935    0.00779   -0.00921
 24 Cu   -0.09081   -0.01219    0.01242
 25 Cu    0.02077   -0.03556   -0.03043
 26 Cu    0.01357   -0.01131   -0.01634
 27 Cu   -0.02623    0.03056    0.00846
 28 Cu    0.02718   -0.00200    0.06882
 29 Cu   -0.04895   -0.00319   -0.00676
 30 Cu   -0.00753    0.00122    0.01716
 31 Cu   -0.18543    0.17594    0.09981
 32 Cu   -0.06094   -0.05844    0.06139
 33 Cu    0.00234    0.08038   -0.12315
 34 Cu   -0.00794   -0.01608    0.00281
 35 Cu   -0.02246   -0.00511    0.07692
 36 N     0.20810    0.86123   -0.71268
 37 O     0.55466    1.06729   -1.34171
 38 C    -0.48526   -1.00291    1.97151
 39 N     0.00562   -0.08333   -0.27892

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824881    3.119672   17.986229    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251669    1.765873   19.902602    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535303    2.424620   18.961643    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118103    0.623336   17.431223    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:46:33  -2.54   +inf  -146.038212    3      1      
iter:   2  09:48:10  -3.48  -2.55  -145.928075    3      1      
iter:   3  09:49:46  -3.75  -2.84  -145.896379    3      1      
iter:   4  09:51:22  -3.34  -3.05  -145.870530    3      1      
iter:   5  09:52:57  -3.78  -3.12  -145.865805    3      1      
iter:   6  09:54:34  -4.12  -3.18  -145.861211    3      1      
iter:   7  09:56:10  -4.40  -3.45  -145.859515    3      1      
iter:   8  09:57:45  -4.25  -3.58  -145.859183    3      1      
iter:   9  09:59:19  -4.81  -3.68  -145.858781    2      1      
iter:  10  10:00:56  -4.53  -3.76  -145.858566    2      1      
iter:  11  10:02:33  -5.35  -3.93  -145.858473    2      1      
iter:  12  10:04:10  -5.29  -3.94  -145.858201    2      1      
iter:  13  10:05:47  -5.90  -4.05  -145.858227    2      1      
iter:  14  10:07:24  -6.44  -4.17  -145.858198    2      1      
iter:  15  10:09:01  -6.04  -4.25  -145.858158    2      1      
iter:  16  10:10:35  -6.07  -4.28  -145.858177    2      1      
iter:  17  10:12:09  -6.47  -4.25  -145.858159    2      1      
iter:  18  10:13:46  -6.55  -4.33  -145.858148    2      1      
iter:  19  10:15:22  -6.07  -4.41  -145.858171    2      1      
iter:  20  10:16:57  -6.85  -4.72  -145.858159    2      1      
iter:  21  10:18:29  -7.56  -4.75  -145.858154    2      1      

Converged after 21 iterations.

Dipole moment: (-0.399605, -5.028074, -0.538755) |e|*Ang

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

Kinetic:       -458.507514
Potential:     +337.252531
External:        +0.000000
XC:             -31.274685
Entropy (-ST):   -0.368609
Local:           +6.855819
--------------------------
Free energy:   -146.042459
Extrapolated:  -145.858154

Fermi level: -5.22150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78941    0.22147
  0   207     -5.64876    0.21917
  0   208     -5.53962    0.21336
  0   209     -5.36306    0.17881

  1   206     -5.54228    0.42717
  1   207     -5.29151    0.29698
  1   208     -5.18054    0.17734
  1   209     -5.02412    0.05421



Forces in eV/Ang:
  0 Cu    0.01341    0.00823    0.07980
  1 Cu   -0.00955   -0.03791   -0.16725
  2 Cu    0.00118    0.00369    0.01388
  3 Cu   -0.05830   -0.03840   -0.07634
  4 Cu   -0.06328    0.08567   -0.01344
  5 Cu    0.05102   -0.06108   -0.11332
  6 Cu    0.00566   -0.00103    0.00072
  7 Cu   -0.02481    0.00171    0.00727
  8 Cu    0.05933   -0.09013    0.00410
  9 Cu   -0.12837    0.09313   -0.07880
 10 Cu    0.00243    0.00753   -0.00750
 11 Cu    0.00231   -0.02081    0.00513
 12 Cu    0.07928   -0.00383    0.02372
 13 Cu   -0.00183    0.11495    0.02397
 14 Cu   -0.00765    0.00074    0.01175
 15 Cu    0.06038   -0.02452   -0.07258
 16 Cu    0.03879    0.05358    0.04228
 17 Cu    0.03890   -0.01689    0.05731
 18 Cu   -0.00109    0.00386   -0.00494
 19 Cu   -0.00766    0.04161   -0.12146
 20 Cu    0.00723    0.01606    0.05389
 21 Cu    0.09861    0.06173   -0.08996
 22 Cu    0.00489   -0.00987    0.00642
 23 Cu   -0.01971    0.00792   -0.00861
 24 Cu   -0.09074   -0.01201    0.01200
 25 Cu    0.02050   -0.03559   -0.03063
 26 Cu    0.01354   -0.01102   -0.01879
 27 Cu   -0.02675    0.03020    0.00669
 28 Cu    0.02731   -0.00167    0.06803
 29 Cu   -0.04867   -0.00306   -0.00727
 30 Cu   -0.00783    0.00096    0.01776
 31 Cu   -0.18698    0.17394    0.11526
 32 Cu   -0.06072   -0.05857    0.06052
 33 Cu    0.00237    0.08055   -0.12371
 34 Cu   -0.00860   -0.01606    0.00185
 35 Cu   -0.03042    0.01369    0.06971
 36 N    -0.07405    0.33140    0.00191
 37 O     0.11738    0.14634    0.07145
 38 C     0.08335    0.33052   -0.04544
 39 N    -0.01833    0.03196   -0.00626

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824639    3.119915   17.985755    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251396    1.765328   19.903484    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535502    2.424913   18.961493    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117941    0.623181   17.431943    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:22:27  -4.86   +inf  -145.858790    3      1      
iter:   2  10:24:03  -5.73  -3.64  -145.858452    2      1      
iter:   3  10:25:39  -6.07  -3.96  -145.858519    2      1      
iter:   4  10:27:16  -5.64  -4.20  -145.858247    3      1      
iter:   5  10:28:52  -6.23  -4.34  -145.858257    2      1      
iter:   6  10:30:30  -6.66  -4.41  -145.858240    2      1      
iter:   7  10:32:06  -6.55  -4.65  -145.858232    2      1      
iter:   8  10:33:43  -6.67  -4.70  -145.858249    2      1      
iter:   9  10:35:18  -7.20  -4.90  -145.858251    2      1      
iter:  10  10:36:51  -6.92  -4.95  -145.858240    2      1      
iter:  11  10:38:22  -7.41  -5.04  -145.858246    2      1      

Converged after 11 iterations.

Dipole moment: (-0.398024, -5.028836, -0.540260) |e|*Ang

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

Kinetic:       -458.811197
Potential:     +337.526177
External:        +0.000000
XC:             -31.218470
Entropy (-ST):   -0.368593
Local:           +6.829540
--------------------------
Free energy:   -146.042542
Extrapolated:  -145.858246

Fermi level: -5.22353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79171    0.22147
  0   207     -5.65075    0.21916
  0   208     -5.54143    0.21334
  0   209     -5.36516    0.17884

  1   206     -5.54432    0.42717
  1   207     -5.29347    0.29692
  1   208     -5.18264    0.17741
  1   209     -5.02613    0.05421



Forces in eV/Ang:
  0 Cu    0.01358    0.00814    0.08040
  1 Cu   -0.00917   -0.03810   -0.16673
  2 Cu    0.00046    0.00464    0.01294
  3 Cu   -0.05682   -0.03518   -0.07337
  4 Cu   -0.06337    0.08572   -0.01267
  5 Cu    0.05104   -0.06107   -0.11283
  6 Cu    0.00553   -0.00070    0.00173
  7 Cu   -0.02555    0.00262    0.00850
  8 Cu    0.05944   -0.09001    0.00490
  9 Cu   -0.12843    0.09348   -0.07814
 10 Cu    0.00373    0.00651   -0.00938
 11 Cu    0.00617   -0.02301    0.00455
 12 Cu    0.07931   -0.00395    0.02452
 13 Cu   -0.00221    0.11488    0.02470
 14 Cu   -0.00614    0.00020    0.01017
 15 Cu    0.05758   -0.02314   -0.06837
 16 Cu    0.03892    0.05351    0.04304
 17 Cu    0.03899   -0.01724    0.05798
 18 Cu   -0.00187    0.00446   -0.00541
 19 Cu   -0.01151    0.03747   -0.12019
 20 Cu    0.00702    0.01623    0.05466
 21 Cu    0.09836    0.06188   -0.08978
 22 Cu    0.00475   -0.00953    0.00739
 23 Cu   -0.02051    0.00791   -0.00795
 24 Cu   -0.09093   -0.01196    0.01270
 25 Cu    0.02051   -0.03563   -0.03021
 26 Cu    0.01286   -0.01120   -0.01772
 27 Cu   -0.02779    0.03072    0.00716
 28 Cu    0.02725   -0.00173    0.06892
 29 Cu   -0.04880   -0.00301   -0.00682
 30 Cu   -0.00698    0.00046    0.01587
 31 Cu   -0.18304    0.17191    0.11185
 32 Cu   -0.06064   -0.05864    0.06125
 33 Cu    0.00265    0.08068   -0.12318
 34 Cu   -0.00980   -0.01611    0.00191
 35 Cu   -0.03278    0.01537    0.06748
 36 N    -0.06985    0.33251   -0.00414
 37 O     0.14257    0.21160   -0.01863
 38 C     0.05965    0.27860    0.03213
 39 N    -0.02047    0.03851   -0.01781

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824663    3.119905   17.985629    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251556    1.765356   19.903277    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535588    2.424831   18.961565    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117877    0.623019   17.431844    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.26   +inf  -145.858835    3      1      
iter:   2  10:48:41  -6.48  -4.07  -145.858530    2      1      
iter:   3  10:50:19  -6.61  -4.22  -145.858365    2      1      
iter:   4  10:51:55  -6.00  -4.36  -145.858278    2      1      
iter:   5  10:53:30  -6.31  -4.77  -145.858259    2      1      
iter:   6  10:55:04  -6.70  -5.00  -145.858258    2      1      
iter:   7  10:56:38  -7.56  -5.11  -145.858256    2      1      

Converged after 7 iterations.

Dipole moment: (-0.397502, -5.030418, -0.540037) |e|*Ang

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

Kinetic:       -458.761260
Potential:     +337.473283
External:        +0.000000
XC:             -31.227628
Entropy (-ST):   -0.368582
Local:           +6.841640
--------------------------
Free energy:   -146.042547
Extrapolated:  -145.858256

Fermi level: -5.22341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79145    0.22147
  0   207     -5.65066    0.21917
  0   208     -5.54146    0.21335
  0   209     -5.36501    0.17883

  1   206     -5.54424    0.42718
  1   207     -5.29337    0.29694
  1   208     -5.18249    0.17738
  1   209     -5.02599    0.05419



Forces in eV/Ang:
  0 Cu    0.01339    0.00820    0.07954
  1 Cu   -0.00951   -0.03792   -0.16727
  2 Cu    0.00032    0.00445    0.01341
  3 Cu   -0.05832   -0.03605   -0.07366
  4 Cu   -0.06324    0.08564   -0.01380
  5 Cu    0.05119   -0.06127   -0.11347
  6 Cu    0.00544   -0.00095    0.00207
  7 Cu   -0.02541    0.00236    0.00829
  8 Cu    0.05938   -0.09005    0.00391
  9 Cu   -0.12851    0.09336   -0.07869
 10 Cu    0.00271    0.00636   -0.00923
 11 Cu    0.00557   -0.02300    0.00481
 12 Cu    0.07929   -0.00387    0.02345
 13 Cu   -0.00209    0.11504    0.02393
 14 Cu   -0.00625    0.00088    0.01016
 15 Cu    0.05762   -0.02420   -0.06985
 16 Cu    0.03885    0.05363    0.04210
 17 Cu    0.03887   -0.01703    0.05741
 18 Cu   -0.00134    0.00438   -0.00468
 19 Cu   -0.01143    0.03811   -0.12045
 20 Cu    0.00719    0.01607    0.05362
 21 Cu    0.09871    0.06168   -0.09035
 22 Cu    0.00525   -0.00969    0.00780
 23 Cu   -0.01958    0.00749   -0.00776
 24 Cu   -0.09072   -0.01200    0.01172
 25 Cu    0.02073   -0.03563   -0.03074
 26 Cu    0.01307   -0.01113   -0.01705
 27 Cu   -0.02645    0.03013    0.00716
 28 Cu    0.02718   -0.00169    0.06791
 29 Cu   -0.04879   -0.00301   -0.00747
 30 Cu   -0.00745    0.00086    0.01659
 31 Cu   -0.18329    0.17343    0.11223
 32 Cu   -0.06072   -0.05863    0.06042
 33 Cu    0.00243    0.08067   -0.12357
 34 Cu   -0.00928   -0.01637    0.00241
 35 Cu   -0.03282    0.01528    0.06881
 36 N    -0.06970    0.33057   -0.00253
 37 O     0.14398    0.20916   -0.02149
 38 C     0.06257    0.28184    0.02032
 39 N    -0.02078    0.03808   -0.02557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.826090    3.119328   17.978377    ( 0.0000,  0.0000,  0.0000)
  37 O      2.260806    1.767011   19.891334    ( 0.0000,  0.0000,  0.0000)
  38 C      2.540586    2.420054   18.965767    ( 0.0000,  0.0000,  0.0000)
  39 N      1.114192    0.613663   17.426097    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:00:37  -2.71   +inf  -145.925179    3      1      
iter:   2  11:02:14  -3.65  -2.73  -145.879614    3      1      
iter:   3  11:03:51  -4.00  -3.00  -145.863566    3      1      
iter:   4  11:05:27  -3.49  -3.18  -145.847016    3      1      
iter:   5  11:07:04  -3.96  -3.23  -145.844215    3      1      
iter:   6  11:08:40  -4.49  -3.30  -145.842152    3      1      
iter:   7  11:10:17  -4.56  -3.56  -145.840847    3      1      
iter:   8  11:11:54  -4.45  -3.72  -145.840687    2      1      
iter:   9  11:13:31  -5.08  -3.83  -145.840498    2      1      
iter:  10  11:15:08  -4.60  -3.86  -145.840413    2      1      
iter:  11  11:16:45  -5.29  -4.06  -145.840442    2      1      
iter:  12  11:18:22  -5.51  -4.14  -145.840140    2      1      
iter:  13  11:19:59  -6.27  -4.13  -145.840221    2      1      
iter:  14  11:21:37  -5.72  -4.19  -145.840028    2      1      
iter:  15  11:23:13  -5.90  -4.38  -145.840014    1      1      
iter:  16  11:24:50  -6.17  -4.42  -145.840020    2      1      
iter:  17  11:26:27  -6.67  -4.47  -145.840026    2      1      
iter:  18  11:28:04  -6.64  -4.47  -145.840017    2      1      
iter:  19  11:29:40  -7.22  -4.57  -145.840016    2      1      
iter:  20  11:31:14  -6.87  -4.66  -145.840015    2      1      
iter:  21  11:32:47  -6.84  -4.76  -145.840022    2      1      
iter:  22  11:34:19  -7.35  -4.79  -145.840024    2      1      
iter:  23  11:35:49  -7.98  -4.80  -145.840023    2      1      

Converged after 23 iterations.

Dipole moment: (-0.348743, -5.130758, -0.490585) |e|*Ang

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

Kinetic:       -457.540057
Potential:     +336.481033
External:        +0.000000
XC:             -31.463987
Entropy (-ST):   -0.368153
Local:           +6.867065
--------------------------
Free energy:   -146.024099
Extrapolated:  -145.840023

Fermi level: -5.16913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73458    0.22145
  0   207     -5.59747    0.21920
  0   208     -5.48876    0.21349
  0   209     -5.30677    0.17743

  1   206     -5.48982    0.42715
  1   207     -5.23965    0.29748
  1   208     -5.12794    0.17709
  1   209     -4.97012    0.05344



Forces in eV/Ang:
  0 Cu    0.01341    0.00826    0.07807
  1 Cu   -0.00949   -0.03785   -0.16751
  2 Cu    0.00095    0.00566    0.01323
  3 Cu   -0.16726   -0.08634   -0.15567
  4 Cu   -0.06294    0.08586   -0.01505
  5 Cu    0.05117   -0.06156   -0.11379
  6 Cu    0.00613   -0.00178    0.00209
  7 Cu   -0.02500    0.00458    0.00566
  8 Cu    0.05955   -0.09000    0.00241
  9 Cu   -0.12863    0.09351   -0.07890
 10 Cu    0.00315    0.00659   -0.01158
 11 Cu    0.00736   -0.02342    0.00610
 12 Cu    0.07926   -0.00380    0.02200
 13 Cu   -0.00229    0.11492    0.02264
 14 Cu   -0.00579    0.00144    0.00862
 15 Cu    0.09059   -0.03630   -0.09001
 16 Cu    0.03900    0.05399    0.04046
 17 Cu    0.03874   -0.01693    0.05690
 18 Cu   -0.00125    0.00322   -0.00534
 19 Cu   -0.00408    0.01708   -0.09309
 20 Cu    0.00692    0.01551    0.05217
 21 Cu    0.09870    0.06163   -0.09066
 22 Cu    0.00556   -0.00891    0.00742
 23 Cu   -0.02006    0.00633   -0.00653
 24 Cu   -0.09075   -0.01171    0.01043
 25 Cu    0.02083   -0.03537   -0.03153
 26 Cu    0.01220   -0.01108   -0.01693
 27 Cu   -0.02892    0.02931    0.00559
 28 Cu    0.02679   -0.00163    0.06688
 29 Cu   -0.04869   -0.00306   -0.00850
 30 Cu   -0.00810    0.00038    0.01610
 31 Cu   -0.18067    0.16833    0.11682
 32 Cu   -0.06066   -0.05907    0.05925
 33 Cu    0.00244    0.08076   -0.12436
 34 Cu   -0.01092   -0.01726    0.00051
 35 Cu   -0.04182    0.03522    0.05838
 36 N    -0.23252   -0.03374    0.58101
 37 O    -0.20783   -0.60581    1.20356
 38 C     0.51412    1.45410   -1.73924
 39 N     0.17231    0.22804    0.08065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824186    3.119922   17.984810    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251944    1.765119   19.902812    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535730    2.424764   18.961319    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117688    0.622378   17.431928    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.71   +inf  -145.934123    3      1      
iter:   2  11:47:24  -3.66  -2.73  -145.895235    3      1      
iter:   3  11:49:00  -4.00  -2.99  -145.882365    3      1      
iter:   4  11:50:36  -3.57  -3.17  -145.865236    3      1      
iter:   5  11:52:12  -3.96  -3.23  -145.862233    3      1      
iter:   6  11:53:49  -4.41  -3.30  -145.860506    3      1      
iter:   7  11:55:26  -4.59  -3.52  -145.859012    3      1      
iter:   8  11:57:03  -4.49  -3.71  -145.858947    3      1      
iter:   9  11:58:40  -5.10  -3.83  -145.858793    2      1      
iter:  10  12:00:17  -4.88  -3.86  -145.858388    2      1      
iter:  11  12:01:54  -5.43  -4.07  -145.858396    2      1      
iter:  12  12:03:30  -6.37  -4.17  -145.858340    2      1      
iter:  13  12:05:07  -5.82  -4.22  -145.858320    2      1      
iter:  14  12:06:44  -6.17  -4.25  -145.858316    2      1      
iter:  15  12:08:20  -6.79  -4.41  -145.858313    2      1      
iter:  16  12:09:57  -6.08  -4.42  -145.858279    2      1      
iter:  17  12:11:35  -6.05  -4.38  -145.858304    2      1      
iter:  18  12:13:11  -6.87  -4.52  -145.858303    2      1      
iter:  19  12:14:46  -6.79  -4.53  -145.858277    2      1      
iter:  20  12:16:20  -6.13  -4.59  -145.858272    2      1      
iter:  21  12:17:54  -7.17  -4.98  -145.858268    2      1      
iter:  22  12:19:27  -7.40  -4.97  -145.858270    2      1      
iter:  23  12:21:00  -7.98  -4.96  -145.858267    2      1      

Converged after 23 iterations.

Dipole moment: (-0.393881, -5.036481, -0.539022) |e|*Ang

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

Kinetic:       -458.640779
Potential:     +337.370890
External:        +0.000000
XC:             -31.235317
Entropy (-ST):   -0.368541
Local:           +6.831210
--------------------------
Free energy:   -146.042538
Extrapolated:  -145.858267

Fermi level: -5.22230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79016    0.22147
  0   207     -5.64950    0.21916
  0   208     -5.54048    0.21336
  0   209     -5.36381    0.17879

  1   206     -5.54314    0.42718
  1   207     -5.29232    0.29699
  1   208     -5.18139    0.17739
  1   209     -5.02472    0.05412



Forces in eV/Ang:
  0 Cu    0.01337    0.00827    0.07992
  1 Cu   -0.00960   -0.03756   -0.16690
  2 Cu    0.00129    0.00484    0.01298
  3 Cu   -0.06145   -0.03683   -0.07550
  4 Cu   -0.06320    0.08565   -0.01345
  5 Cu    0.05161   -0.06148   -0.11350
  6 Cu    0.00545   -0.00102    0.00222
  7 Cu   -0.02520    0.00350    0.00988
  8 Cu    0.05931   -0.09014    0.00418
  9 Cu   -0.12860    0.09338   -0.07876
 10 Cu    0.00236    0.00641   -0.00989
 11 Cu    0.00660   -0.02436    0.00484
 12 Cu    0.07927   -0.00373    0.02377
 13 Cu   -0.00236    0.11531    0.02379
 14 Cu   -0.00680    0.00161    0.01030
 15 Cu    0.05882   -0.02385   -0.06995
 16 Cu    0.03887    0.05372    0.04264
 17 Cu    0.03859   -0.01707    0.05778
 18 Cu   -0.00065    0.00353   -0.00513
 19 Cu   -0.01246    0.03555   -0.11873
 20 Cu    0.00734    0.01593    0.05395
 21 Cu    0.09895    0.06128   -0.09060
 22 Cu    0.00495   -0.00964    0.00792
 23 Cu   -0.01913    0.00622   -0.00558
 24 Cu   -0.09072   -0.01199    0.01187
 25 Cu    0.02104   -0.03558   -0.03103
 26 Cu    0.01262   -0.01072   -0.01690
 27 Cu   -0.02700    0.02998    0.00849
 28 Cu    0.02713   -0.00166    0.06827
 29 Cu   -0.04892   -0.00304   -0.00748
 30 Cu   -0.00807    0.00114    0.01623
 31 Cu   -0.18227    0.17223    0.11026
 32 Cu   -0.06082   -0.05874    0.06080
 33 Cu    0.00229    0.08067   -0.12329
 34 Cu   -0.00861   -0.01734    0.00236
 35 Cu   -0.03445    0.01689    0.06711
 36 N    -0.07254    0.32090    0.00899
 37 O     0.13916    0.20834   -0.01190
 38 C     0.06788    0.29706   -0.00614
 39 N    -0.01489    0.05652   -0.03533

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823995    3.119881   17.984878    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251730    1.765142   19.902845    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535519    2.424723   18.961224    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117777    0.622518   17.431837    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:24:58  -5.77   +inf  -145.858281    2      1      
iter:   2  12:26:34  -6.89  -4.47  -145.858296    2      1      
iter:   3  12:28:11  -7.57  -4.57  -145.858295    2      1      

Converged after 3 iterations.

Dipole moment: (-0.394903, -5.036001, -0.537038) |e|*Ang

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

Kinetic:       -459.107627
Potential:     +337.786793
External:        +0.000000
XC:             -31.192031
Entropy (-ST):   -0.368482
Local:           +6.838811
--------------------------
Free energy:   -146.042536
Extrapolated:  -145.858295

Fermi level: -5.22074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78893    0.22147
  0   207     -5.64828    0.21917
  0   208     -5.53860    0.21334
  0   209     -5.36252    0.17889

  1   206     -5.54171    0.42720
  1   207     -5.29063    0.29686
  1   208     -5.17967    0.17722
  1   209     -5.02323    0.05415



Forces in eV/Ang:
  0 Cu    0.01317    0.00793    0.07862
  1 Cu   -0.01006   -0.03924   -0.16768
  2 Cu   -0.00199    0.00115    0.01400
  3 Cu   -0.05753   -0.03806   -0.07646
  4 Cu   -0.06329    0.08574   -0.01498
  5 Cu    0.04972   -0.06093   -0.11342
  6 Cu    0.00392   -0.00025    0.00052
  7 Cu   -0.02620   -0.00076    0.00380
  8 Cu    0.05962   -0.08990    0.00301
  9 Cu   -0.12845    0.09332   -0.07798
 10 Cu    0.00179    0.00549   -0.00825
 11 Cu    0.00395   -0.01870    0.00143
 12 Cu    0.07934   -0.00438    0.02225
 13 Cu   -0.00094    0.11414    0.02437
 14 Cu   -0.00511   -0.00252    0.00858
 15 Cu    0.05474   -0.02563   -0.07179
 16 Cu    0.03872    0.05352    0.04029
 17 Cu    0.03973   -0.01651    0.05681
 18 Cu   -0.00216    0.00780   -0.00664
 19 Cu   -0.01232    0.03334   -0.12001
 20 Cu    0.00663    0.01633    0.05237
 21 Cu    0.09848    0.06312   -0.08971
 22 Cu    0.00598   -0.00917    0.00663
 23 Cu   -0.02205    0.01199   -0.01277
 24 Cu   -0.09052   -0.01207    0.01142
 25 Cu    0.02015   -0.03594   -0.02904
 26 Cu    0.01402   -0.01241   -0.01765
 27 Cu   -0.02426    0.03074    0.00268
 28 Cu    0.02733   -0.00166    0.06696
 29 Cu   -0.04817   -0.00291   -0.00728
 30 Cu   -0.00517    0.00255    0.01544
 31 Cu   -0.18150    0.17177    0.11013
 32 Cu   -0.06041   -0.05824    0.05933
 33 Cu    0.00256    0.08119   -0.12327
 34 Cu   -0.00867   -0.01420    0.00271
 35 Cu   -0.03056    0.02227    0.06489
 36 N    -0.07919    0.31430    0.04946
 37 O     0.12192    0.20090    0.00118
 38 C     0.05484    0.30975   -0.02633
 39 N    -0.01115    0.04873   -0.01180

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823523    3.119872   17.985451    ( 0.0000,  0.0000,  0.0000)
  37 O      2.250863    1.765302   19.903056    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534551    2.424716   18.960843    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118089    0.623023   17.431922    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:39:54  -4.28   +inf  -145.861576    3      1      
iter:   2  12:41:31  -5.47  -3.63  -145.859733    2      1      
iter:   3  12:43:09  -5.95  -3.88  -145.859112    2      1      
iter:   4  12:44:47  -4.74  -3.97  -145.858125    2      1      
iter:   5  12:46:24  -5.61  -4.34  -145.858085    2      1      
iter:   6  12:48:01  -6.28  -4.54  -145.858082    2      1      
iter:   7  12:49:37  -6.66  -4.74  -145.858095    2      1      
iter:   8  12:51:13  -6.83  -4.80  -145.858095    2      1      
iter:   9  12:52:49  -7.46  -5.06  -145.858100    2      1      

Converged after 9 iterations.

Dipole moment: (-0.397380, -5.030572, -0.540125) |e|*Ang

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

Kinetic:       -458.828597
Potential:     +337.538062
External:        +0.000000
XC:             -31.221570
Entropy (-ST):   -0.368564
Local:           +6.838287
--------------------------
Free energy:   -146.042382
Extrapolated:  -145.858100

Fermi level: -5.22371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79164    0.22147
  0   207     -5.65091    0.21916
  0   208     -5.54173    0.21335
  0   209     -5.36540    0.17885

  1   206     -5.54453    0.42717
  1   207     -5.29372    0.29698
  1   208     -5.18281    0.17740
  1   209     -5.02618    0.05414



Forces in eV/Ang:
  0 Cu    0.01333    0.00828    0.07908
  1 Cu   -0.00966   -0.03759   -0.16673
  2 Cu    0.00075    0.00485    0.01343
  3 Cu   -0.05758   -0.03612   -0.07311
  4 Cu   -0.06321    0.08557   -0.01424
  5 Cu    0.05141   -0.06135   -0.11298
  6 Cu    0.00572   -0.00102    0.00207
  7 Cu   -0.02570    0.00277    0.00847
  8 Cu    0.05930   -0.09011    0.00348
  9 Cu   -0.12838    0.09324   -0.07835
 10 Cu    0.00250    0.00626   -0.00931
 11 Cu    0.00496   -0.02363    0.00454
 12 Cu    0.07926   -0.00374    0.02294
 13 Cu   -0.00205    0.11513    0.02441
 14 Cu   -0.00667    0.00158    0.01052
 15 Cu    0.05984   -0.02514   -0.07050
 16 Cu    0.03883    0.05367    0.04172
 17 Cu    0.03866   -0.01690    0.05808
 18 Cu   -0.00104    0.00424   -0.00484
 19 Cu   -0.01218    0.03884   -0.12201
 20 Cu    0.00734    0.01596    0.05333
 21 Cu    0.09884    0.06144   -0.08987
 22 Cu    0.00545   -0.01016    0.00773
 23 Cu   -0.01963    0.00723   -0.00819
 24 Cu   -0.09067   -0.01194    0.01129
 25 Cu    0.02078   -0.03557   -0.03042
 26 Cu    0.01298   -0.01078   -0.01709
 27 Cu   -0.02662    0.03024    0.00711
 28 Cu    0.02718   -0.00170    0.06743
 29 Cu   -0.04880   -0.00313   -0.00700
 30 Cu   -0.00792    0.00079    0.01739
 31 Cu   -0.18331    0.17358    0.11189
 32 Cu   -0.06078   -0.05867    0.06001
 33 Cu    0.00221    0.08062   -0.12301
 34 Cu   -0.00917   -0.01678    0.00262
 35 Cu   -0.03204    0.01729    0.06646
 36 N    -0.06118    0.34157   -0.00895
 37 O     0.13119    0.21045   -0.01906
 38 C     0.04808    0.27450    0.03947
 39 N    -0.02290    0.04426   -0.02226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823823    3.119917   17.984995    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251397    1.765177   19.902838    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535131    2.424703   18.961075    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117851    0.622667   17.431845    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.20   +inf  -145.858442    2      1      
iter:   2  13:04:24  -6.23  -4.20  -145.858372    2      1      
iter:   3  13:05:59  -5.96  -4.31  -145.858210    2      1      
iter:   4  13:07:35  -6.91  -4.57  -145.858202    2      1      
iter:   5  13:09:11  -6.47  -4.67  -145.858182    1      1      
iter:   6  13:10:48  -7.14  -4.72  -145.858191    2      1      
iter:   7  13:12:24  -7.46  -4.99  -145.858193    2      1      

Converged after 7 iterations.

Dipole moment: (-0.395524, -5.033568, -0.539564) |e|*Ang

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

Kinetic:       -458.762766
Potential:     +337.478357
External:        +0.000000
XC:             -31.228401
Entropy (-ST):   -0.368539
Local:           +6.838887
--------------------------
Free energy:   -146.042462
Extrapolated:  -145.858193

Fermi level: -5.22285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79075    0.22147
  0   207     -5.65007    0.21916
  0   208     -5.54099    0.21336
  0   209     -5.36449    0.17884

  1   206     -5.54371    0.42718
  1   207     -5.29285    0.29697
  1   208     -5.18193    0.17738
  1   209     -5.02529    0.05413



Forces in eV/Ang:
  0 Cu    0.01337    0.00826    0.07929
  1 Cu   -0.00960   -0.03768   -0.16734
  2 Cu    0.00034    0.00477    0.01376
  3 Cu   -0.05952   -0.03655   -0.07334
  4 Cu   -0.06321    0.08564   -0.01402
  5 Cu    0.05138   -0.06135   -0.11350
  6 Cu    0.00578   -0.00117    0.00234
  7 Cu   -0.02516    0.00254    0.00922
  8 Cu    0.05929   -0.09013    0.00362
  9 Cu   -0.12849    0.09331   -0.07882
 10 Cu    0.00274    0.00647   -0.00880
 11 Cu    0.00498   -0.02301    0.00624
 12 Cu    0.07924   -0.00373    0.02314
 13 Cu   -0.00210    0.11517    0.02379
 14 Cu   -0.00644    0.00117    0.01046
 15 Cu    0.05889   -0.02511   -0.06979
 16 Cu    0.03886    0.05365    0.04193
 17 Cu    0.03875   -0.01698    0.05743
 18 Cu   -0.00146    0.00421   -0.00434
 19 Cu   -0.01209    0.03757   -0.12127
 20 Cu    0.00734    0.01596    0.05335
 21 Cu    0.09882    0.06149   -0.09037
 22 Cu    0.00548   -0.00990    0.00827
 23 Cu   -0.01910    0.00698   -0.00703
 24 Cu   -0.09069   -0.01201    0.01136
 25 Cu    0.02079   -0.03558   -0.03094
 26 Cu    0.01326   -0.01116   -0.01730
 27 Cu   -0.02652    0.02994    0.00828
 28 Cu    0.02715   -0.00165    0.06770
 29 Cu   -0.04886   -0.00305   -0.00742
 30 Cu   -0.00770    0.00076    0.01665
 31 Cu   -0.18359    0.17447    0.11157
 32 Cu   -0.06077   -0.05867    0.06026
 33 Cu    0.00229    0.08060   -0.12364
 34 Cu   -0.00952   -0.01647    0.00232
 35 Cu   -0.03269    0.01508    0.06761
 36 N    -0.04498    0.33020   -0.00814
 37 O     0.15916    0.20670   -0.02203
 38 C     0.08066    0.27940    0.02894
 39 N    -0.02422    0.04007   -0.02400

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824571    3.119959   17.983829    ( 0.0000,  0.0000,  0.0000)
  37 O      2.252887    1.764942   19.902379    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536748    2.424690   18.961670    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117443    0.621564   17.431880    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.62   +inf  -145.858374    2      1      
iter:   2  13:21:15  -5.54  -4.18  -145.858397    2      1      
iter:   3  13:22:53  -5.97  -4.32  -145.858382    2      1      
iter:   4  13:24:30  -5.68  -4.42  -145.858280    2      1      
iter:   5  13:26:08  -6.64  -4.63  -145.858282    2      1      
iter:   6  13:27:44  -6.48  -4.62  -145.858272    2      1      
iter:   7  13:29:17  -6.24  -4.72  -145.858289    2      1      
iter:   8  13:30:54  -6.83  -4.73  -145.858287    2      1      
iter:   9  13:32:31  -7.10  -4.79  -145.858275    2      1      
iter:  10  13:34:07  -7.05  -5.06  -145.858272    2      1      
iter:  11  13:35:40  -7.30  -5.14  -145.858269    2      1      
iter:  12  13:37:13  -7.59  -5.27  -145.858267    2      1      

Converged after 12 iterations.

Dipole moment: (-0.389468, -5.044587, -0.535659) |e|*Ang

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

Kinetic:       -458.788554
Potential:     +337.494604
External:        +0.000000
XC:             -31.219043
Entropy (-ST):   -0.368484
Local:           +6.838969
--------------------------
Free energy:   -146.042509
Extrapolated:  -145.858267

Fermi level: -5.21876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78659    0.22146
  0   207     -5.64608    0.21917
  0   208     -5.53700    0.21337
  0   209     -5.35999    0.17870

  1   206     -5.53963    0.42718
  1   207     -5.28880    0.29702
  1   208     -5.17782    0.17736
  1   209     -5.02104    0.05405



Forces in eV/Ang:
  0 Cu    0.01338    0.00829    0.07863
  1 Cu   -0.00958   -0.03765   -0.16751
  2 Cu    0.00072    0.00485    0.01408
  3 Cu   -0.06870   -0.03893   -0.08080
  4 Cu   -0.06314    0.08566   -0.01468
  5 Cu    0.05137   -0.06135   -0.11375
  6 Cu    0.00566   -0.00121    0.00250
  7 Cu   -0.02454    0.00273    0.00944
  8 Cu    0.05934   -0.09010    0.00296
  9 Cu   -0.12849    0.09326   -0.07900
 10 Cu    0.00271    0.00643   -0.00905
 11 Cu    0.00671   -0.02341    0.00515
 12 Cu    0.07925   -0.00373    0.02251
 13 Cu   -0.00212    0.11522    0.02346
 14 Cu   -0.00662    0.00124    0.01059
 15 Cu    0.06040   -0.02357   -0.06993
 16 Cu    0.03890    0.05373    0.04127
 17 Cu    0.03873   -0.01697    0.05718
 18 Cu   -0.00134    0.00395   -0.00459
 19 Cu   -0.01229    0.03010   -0.11154
 20 Cu    0.00728    0.01588    0.05266
 21 Cu    0.09884    0.06144   -0.09063
 22 Cu    0.00532   -0.00979    0.00819
 23 Cu   -0.01940    0.00657   -0.00576
 24 Cu   -0.09070   -0.01196    0.01074
 25 Cu    0.02079   -0.03553   -0.03116
 26 Cu    0.01300   -0.01093   -0.01677
 27 Cu   -0.02680    0.02993    0.00811
 28 Cu    0.02704   -0.00165    0.06710
 29 Cu   -0.04881   -0.00308   -0.00781
 30 Cu   -0.00763    0.00082    0.01641
 31 Cu   -0.18094    0.17014    0.11003
 32 Cu   -0.06079   -0.05879    0.05958
 33 Cu    0.00227    0.08060   -0.12392
 34 Cu   -0.00938   -0.01676    0.00251
 35 Cu   -0.03535    0.02200    0.06473
 36 N    -0.10043    0.27073    0.10618
 37 O     0.12602    0.18224    0.03693
 38 C     0.08017    0.36257   -0.10756
 39 N     0.00000    0.08181   -0.01945

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824020    3.119873   17.984522    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251967    1.765088   19.902664    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535697    2.424714   18.961251    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117722    0.622286   17.431867    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:35  -5.00   +inf  -145.858364    2      1      
iter:   2  13:44:11  -5.93  -4.35  -145.858311    2      1      
iter:   3  13:45:49  -6.31  -4.47  -145.858244    2      1      
iter:   4  13:47:27  -6.13  -4.59  -145.858240    2      1      
iter:   5  13:49:05  -7.16  -4.69  -145.858241    2      1      
iter:   6  13:50:41  -6.80  -4.65  -145.858242    2      1      
iter:   7  13:52:18  -7.10  -4.92  -145.858245    2      1      
iter:   8  13:53:55  -7.30  -4.81  -145.858242    2      1      
iter:   9  13:55:32  -7.17  -5.04  -145.858249    2      1      
iter:  10  13:57:06  -7.77  -5.29  -145.858248    2      1      

Converged after 10 iterations.

Dipole moment: (-0.393619, -5.037959, -0.537843) |e|*Ang

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

Kinetic:       -458.748731
Potential:     +337.462395
External:        +0.000000
XC:             -31.226177
Entropy (-ST):   -0.368502
Local:           +6.838516
--------------------------
Free energy:   -146.042499
Extrapolated:  -145.858248

Fermi level: -5.22089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78874    0.22147
  0   207     -5.64815    0.21917
  0   208     -5.53901    0.21336
  0   209     -5.36247    0.17882

  1   206     -5.54176    0.42718
  1   207     -5.29092    0.29700
  1   208     -5.17993    0.17733
  1   209     -5.02328    0.05410



Forces in eV/Ang:
  0 Cu    0.01335    0.00815    0.08007
  1 Cu   -0.00971   -0.03817   -0.16708
  2 Cu    0.00024    0.00380    0.01371
  3 Cu   -0.06140   -0.03851   -0.07573
  4 Cu   -0.06324    0.08566   -0.01347
  5 Cu    0.05107   -0.06135   -0.11336
  6 Cu    0.00538   -0.00088    0.00186
  7 Cu   -0.02563    0.00183    0.00833
  8 Cu    0.05938   -0.09002    0.00427
  9 Cu   -0.12867    0.09344   -0.07854
 10 Cu    0.00223    0.00655   -0.00898
 11 Cu    0.00458   -0.02206    0.00561
 12 Cu    0.07922   -0.00393    0.02378
 13 Cu   -0.00198    0.11492    0.02405
 14 Cu   -0.00645    0.00049    0.01010
 15 Cu    0.05834   -0.02609   -0.06978
 16 Cu    0.03880    0.05358    0.04244
 17 Cu    0.03894   -0.01689    0.05754
 18 Cu   -0.00121    0.00464   -0.00463
 19 Cu   -0.01249    0.03474   -0.12076
 20 Cu    0.00709    0.01607    0.05392
 21 Cu    0.09887    0.06185   -0.09024
 22 Cu    0.00544   -0.00958    0.00773
 23 Cu   -0.02003    0.00824   -0.00839
 24 Cu   -0.09062   -0.01201    0.01213
 25 Cu    0.02082   -0.03577   -0.03038
 26 Cu    0.01324   -0.01148   -0.01697
 27 Cu   -0.02585    0.03013    0.00754
 28 Cu    0.02723   -0.00165    0.06828
 29 Cu   -0.04873   -0.00295   -0.00737
 30 Cu   -0.00753    0.00133    0.01676
 31 Cu   -0.18197    0.17325    0.11147
 32 Cu   -0.06063   -0.05853    0.06077
 33 Cu    0.00242    0.08087   -0.12335
 34 Cu   -0.00893   -0.01610    0.00263
 35 Cu   -0.03188    0.01944    0.06523
 36 N    -0.06868    0.30799    0.04321
 37 O     0.13701    0.19577    0.00948
 38 C     0.07689    0.31668   -0.03308
 39 N    -0.01375    0.05310   -0.02137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823867    3.119828   17.984665    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251670    1.765128   19.902748    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535388    2.424687   18.961102    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117762    0.622446   17.431878    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:00:57  -5.66   +inf  -145.858193    2      1      
iter:   2  14:02:32  -6.78  -4.39  -145.858190    2      1      
iter:   3  14:04:08  -6.32  -4.49  -145.858195    2      1      
iter:   4  14:05:45  -6.51  -4.93  -145.858195    2      1      
iter:   5  14:07:21  -7.14  -4.94  -145.858197    2      1      
iter:   6  14:08:57  -7.76  -5.03  -145.858192    2      1      

Converged after 6 iterations.

Dipole moment: (-0.394165, -5.036225, -0.538072) |e|*Ang

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

Kinetic:       -458.746112
Potential:     +337.460897
External:        +0.000000
XC:             -31.226751
Entropy (-ST):   -0.368517
Local:           +6.838032
--------------------------
Free energy:   -146.042451
Extrapolated:  -145.858192

Fermi level: -5.22146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78931    0.22147
  0   207     -5.64871    0.21917
  0   208     -5.53961    0.21336
  0   209     -5.36312    0.17884

  1   206     -5.54235    0.42719
  1   207     -5.29145    0.29696
  1   208     -5.18050    0.17734
  1   209     -5.02388    0.05412



Forces in eV/Ang:
  0 Cu    0.01336    0.00820    0.07884
  1 Cu   -0.00968   -0.03801   -0.16755
  2 Cu    0.00029    0.00394    0.01381
  3 Cu   -0.06162   -0.03645   -0.07567
  4 Cu   -0.06318    0.08567   -0.01462
  5 Cu    0.05111   -0.06135   -0.11385
  6 Cu    0.00521   -0.00082    0.00211
  7 Cu   -0.02470    0.00195    0.00932
  8 Cu    0.05939   -0.09003    0.00315
  9 Cu   -0.12866    0.09336   -0.07894
 10 Cu    0.00230    0.00631   -0.00911
 11 Cu    0.00655   -0.02266    0.00432
 12 Cu    0.07923   -0.00387    0.02264
 13 Cu   -0.00201    0.11505    0.02357
 14 Cu   -0.00646    0.00037    0.01014
 15 Cu    0.05911   -0.02434   -0.06951
 16 Cu    0.03883    0.05362    0.04134
 17 Cu    0.03892   -0.01694    0.05707
 18 Cu   -0.00137    0.00470   -0.00518
 19 Cu   -0.01301    0.03460   -0.11611
 20 Cu    0.00712    0.01601    0.05278
 21 Cu    0.09889    0.06173   -0.09064
 22 Cu    0.00527   -0.00965    0.00802
 23 Cu   -0.01997    0.00771   -0.00633
 24 Cu   -0.09065   -0.01199    0.01094
 25 Cu    0.02083   -0.03568   -0.03083
 26 Cu    0.01324   -0.01128   -0.01666
 27 Cu   -0.02616    0.03005    0.00802
 28 Cu    0.02714   -0.00166    0.06715
 29 Cu   -0.04874   -0.00297   -0.00781
 30 Cu   -0.00719    0.00146    0.01621
 31 Cu   -0.18177    0.17052    0.11114
 32 Cu   -0.06067   -0.05863    0.05964
 33 Cu    0.00238    0.08078   -0.12377
 34 Cu   -0.00882   -0.01626    0.00290
 35 Cu   -0.03447    0.02060    0.06621
 36 N    -0.08157    0.31091    0.04084
 37 O     0.12483    0.19978    0.00281
 38 C     0.05800    0.30896   -0.02204
 39 N    -0.01358    0.06069   -0.01998

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823625    3.119792   17.984720    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251389    1.765147   19.902780    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535074    2.424683   18.960978    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117807    0.622661   17.431805    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:16:09  -5.95   +inf  -145.858249    2      1      
iter:   2  14:17:44  -6.93  -4.42  -145.858160    2      1      
iter:   3  14:19:21  -7.45  -4.71  -145.858138    2      1      

Converged after 3 iterations.

Dipole moment: (-0.395379, -5.034005, -0.538910) |e|*Ang

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

Kinetic:       -458.738823
Potential:     +337.455469
External:        +0.000000
XC:             -31.228661
Entropy (-ST):   -0.368567
Local:           +6.838160
--------------------------
Free energy:   -146.042421
Extrapolated:  -145.858138

Fermi level: -5.22189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78965    0.22146
  0   207     -5.64911    0.21916
  0   208     -5.54005    0.21336
  0   209     -5.36323    0.17873

  1   206     -5.54264    0.42716
  1   207     -5.29200    0.29708
  1   208     -5.18107    0.17749
  1   209     -5.02422    0.05408



Forces in eV/Ang:
  0 Cu    0.01338    0.00848    0.07932
  1 Cu   -0.00926   -0.03667   -0.16676
  2 Cu    0.00160    0.00692    0.01425
  3 Cu   -0.06318   -0.03842   -0.07680
  4 Cu   -0.06318    0.08558   -0.01371
  5 Cu    0.05206   -0.06127   -0.11282
  6 Cu    0.00647   -0.00154    0.00353
  7 Cu   -0.02602    0.00452    0.01007
  8 Cu    0.05912   -0.09035    0.00380
  9 Cu   -0.12807    0.09302   -0.07868
 10 Cu    0.00323    0.00647   -0.00812
 11 Cu    0.00431   -0.02580    0.00642
 12 Cu    0.07937   -0.00335    0.02337
 13 Cu   -0.00238    0.11566    0.02423
 14 Cu   -0.00684    0.00362    0.01253
 15 Cu    0.06093   -0.02372   -0.07013
 16 Cu    0.03897    0.05392    0.04246
 17 Cu    0.03828   -0.01711    0.05831
 18 Cu   -0.00079    0.00272   -0.00313
 19 Cu   -0.00966    0.03847   -0.11915
 20 Cu    0.00781    0.01572    0.05386
 21 Cu    0.09871    0.06063   -0.09004
 22 Cu    0.00532   -0.01075    0.00898
 23 Cu   -0.01857    0.00529   -0.00616
 24 Cu   -0.09084   -0.01193    0.01142
 25 Cu    0.02072   -0.03516   -0.03132
 26 Cu    0.01260   -0.00980   -0.01651
 27 Cu   -0.02764    0.02998    0.00887
 28 Cu    0.02704   -0.00171    0.06794
 29 Cu   -0.04912   -0.00337   -0.00687
 30 Cu   -0.00899   -0.00062    0.01973
 31 Cu   -0.18433    0.17479    0.11160
 32 Cu   -0.06110   -0.05904    0.06052
 33 Cu    0.00197    0.08000   -0.12349
 34 Cu   -0.00998   -0.01795    0.00308
 35 Cu   -0.03310    0.01535    0.06612
 36 N    -0.07371    0.32363    0.01491
 37 O     0.12953    0.20286   -0.00420
 38 C     0.05615    0.29963   -0.00520
 39 N    -0.01351    0.06146   -0.03247

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823516    3.119786   17.984617    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251298    1.765130   19.902749    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534964    2.424678   18.960931    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117837    0.622773   17.431670    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:28:05  -4.85   +inf  -145.859098    2      1      
iter:   2  14:29:41  -6.15  -3.83  -145.858799    2      1      
iter:   3  14:31:17  -6.80  -4.04  -145.858684    2      1      
iter:   4  14:32:50  -5.24  -4.12  -145.858114    2      1      
iter:   5  14:34:22  -6.23  -4.90  -145.858134    2      1      
iter:   6  14:35:54  -6.68  -5.11  -145.858132    2      1      
iter:   7  14:37:24  -7.01  -5.44  -145.858126    2      1      
iter:   8  14:38:55  -7.96  -5.39  -145.858129    2      1      

Converged after 8 iterations.

Dipole moment: (-0.395943, -5.032925, -0.538652) |e|*Ang

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

Kinetic:       -458.745526
Potential:     +337.461823
External:        +0.000000
XC:             -31.228409
Entropy (-ST):   -0.368534
Local:           +6.838251
--------------------------
Free energy:   -146.042396
Extrapolated:  -145.858129

Fermi level: -5.22210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78990    0.22146
  0   207     -5.64930    0.21916
  0   208     -5.54029    0.21337
  0   209     -5.36378    0.17885

  1   206     -5.54297    0.42718
  1   207     -5.29208    0.29695
  1   208     -5.18117    0.17737
  1   209     -5.02453    0.05412



Forces in eV/Ang:
  0 Cu    0.01336    0.00826    0.07864
  1 Cu   -0.00961   -0.03772   -0.16757
  2 Cu    0.00035    0.00460    0.01364
  3 Cu   -0.06118   -0.03692   -0.07489
  4 Cu   -0.06318    0.08565   -0.01469
  5 Cu    0.05134   -0.06137   -0.11383
  6 Cu    0.00565   -0.00104    0.00230
  7 Cu   -0.02515    0.00248    0.00934
  8 Cu    0.05933   -0.09011    0.00302
  9 Cu   -0.12855    0.09328   -0.07901
 10 Cu    0.00259    0.00633   -0.00920
 11 Cu    0.00602   -0.02312    0.00534
 12 Cu    0.07926   -0.00376    0.02252
 13 Cu   -0.00214    0.11522    0.02356
 14 Cu   -0.00649    0.00095    0.01020
 15 Cu    0.05957   -0.02491   -0.06949
 16 Cu    0.03887    0.05368    0.04133
 17 Cu    0.03878   -0.01700    0.05714
 18 Cu   -0.00145    0.00430   -0.00486
 19 Cu   -0.01282    0.03765   -0.11994
 20 Cu    0.00727    0.01594    0.05274
 21 Cu    0.09887    0.06150   -0.09065
 22 Cu    0.00530   -0.00987    0.00817
 23 Cu   -0.01969    0.00734   -0.00669
 24 Cu   -0.09070   -0.01198    0.01075
 25 Cu    0.02084   -0.03558   -0.03106
 26 Cu    0.01326   -0.01115   -0.01697
 27 Cu   -0.02650    0.03006    0.00830
 28 Cu    0.02711   -0.00166    0.06708
 29 Cu   -0.04883   -0.00302   -0.00773
 30 Cu   -0.00749    0.00101    0.01639
 31 Cu   -0.18226    0.17203    0.11137
 32 Cu   -0.06075   -0.05871    0.05961
 33 Cu    0.00233    0.08063   -0.12382
 34 Cu   -0.00916   -0.01639    0.00273
 35 Cu   -0.03370    0.01893    0.06617
 36 N    -0.06297    0.32069    0.02277
 37 O     0.13954    0.20565   -0.01204
 38 C     0.06601    0.29380    0.00521
 39 N    -0.01607    0.04791   -0.01996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823127    3.119751   17.983605    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251328    1.764962   19.902371    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534872    2.424646   18.960918    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117932    0.623118   17.430807    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.25   +inf  -145.858458    2      1      
iter:   2  14:44:27  -6.20  -4.15  -145.858264    2      1      
iter:   3  14:46:03  -6.65  -4.35  -145.858141    2      1      
iter:   4  14:47:39  -6.33  -4.54  -145.858077    2      1      
iter:   5  14:49:16  -7.17  -4.74  -145.858077    1      1      
iter:   6  14:50:52  -7.45  -4.74  -145.858073    2      1      

Converged after 6 iterations.

Dipole moment: (-0.397484, -5.029869, -0.536857) |e|*Ang

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

Kinetic:       -458.850271
Potential:     +337.558917
External:        +0.000000
XC:             -31.219894
Entropy (-ST):   -0.368537
Local:           +6.837444
--------------------------
Free energy:   -146.042342
Extrapolated:  -145.858073

Fermi level: -5.21975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78733    0.22146
  0   207     -5.64709    0.21917
  0   208     -5.53808    0.21338
  0   209     -5.36123    0.17878

  1   206     -5.54064    0.42719
  1   207     -5.28978    0.29701
  1   208     -5.17886    0.17741
  1   209     -5.02214    0.05410



Forces in eV/Ang:
  0 Cu    0.01334    0.00828    0.07838
  1 Cu   -0.00952   -0.03738   -0.16741
  2 Cu    0.00009    0.00559    0.01516
  3 Cu   -0.06370   -0.03792   -0.07768
  4 Cu   -0.06326    0.08564   -0.01470
  5 Cu    0.05152   -0.06118   -0.11351
  6 Cu    0.00573   -0.00118    0.00414
  7 Cu   -0.02657    0.00353    0.01122
  8 Cu    0.05919   -0.09025    0.00287
  9 Cu   -0.12823    0.09310   -0.07904
 10 Cu    0.00295    0.00577   -0.00707
 11 Cu    0.00493   -0.02568    0.00627
 12 Cu    0.07940   -0.00363    0.02233
 13 Cu   -0.00207    0.11525    0.02393
 14 Cu   -0.00594    0.00202    0.01267
 15 Cu    0.06168   -0.02435   -0.07175
 16 Cu    0.03888    0.05389    0.04126
 17 Cu    0.03866   -0.01686    0.05775
 18 Cu   -0.00139    0.00460   -0.00340
 19 Cu   -0.00945    0.04240   -0.12142
 20 Cu    0.00767    0.01590    0.05280
 21 Cu    0.09871    0.06121   -0.09020
 22 Cu    0.00584   -0.01065    0.00995
 23 Cu   -0.01886    0.00680   -0.00446
 24 Cu   -0.09081   -0.01206    0.01064
 25 Cu    0.02065   -0.03542   -0.03143
 26 Cu    0.01321   -0.01055   -0.01591
 27 Cu   -0.02700    0.03003    0.00990
 28 Cu    0.02720   -0.00170    0.06701
 29 Cu   -0.04896   -0.00313   -0.00705
 30 Cu   -0.00769    0.00038    0.01952
 31 Cu   -0.18367    0.17469    0.10986
 32 Cu   -0.06101   -0.05877    0.05965
 33 Cu    0.00214    0.08024   -0.12366
 34 Cu   -0.01005   -0.01703    0.00387
 35 Cu   -0.03394    0.01544    0.06536
 36 N    -0.07668    0.30674    0.02083
 37 O     0.13873    0.19920   -0.01426
 38 C     0.06764    0.30940   -0.03621
 39 N    -0.01185    0.05109   -0.04099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823391    3.119752   17.984065    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251342    1.765068   19.902482    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534925    2.424659   18.960923    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117900    0.622927   17.431159    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:15  -4.97   +inf  -145.858842    2      1      
iter:   2  15:05:48  -5.98  -3.66  -145.858369    2      1      
iter:   3  15:07:23  -6.32  -4.05  -145.858330    2      1      
iter:   4  15:09:00  -5.62  -4.28  -145.858067    2      1      
iter:   5  15:10:37  -6.47  -4.70  -145.858089    2      1      
iter:   6  15:12:13  -6.62  -4.74  -145.858106    2      1      
iter:   7  15:13:50  -6.88  -5.08  -145.858092    2      1      
iter:   8  15:15:27  -7.70  -5.09  -145.858098    2      1      

Converged after 8 iterations.

Dipole moment: (-0.397035, -5.032058, -0.537443) |e|*Ang

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

Kinetic:       -458.682946
Potential:     +337.402842
External:        +0.000000
XC:             -31.233832
Entropy (-ST):   -0.368544
Local:           +6.840109
--------------------------
Free energy:   -146.042370
Extrapolated:  -145.858098

Fermi level: -5.22060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78827    0.22146
  0   207     -5.64782    0.21916
  0   208     -5.53886    0.21337
  0   209     -5.36217    0.17881

  1   206     -5.54145    0.42718
  1   207     -5.29059    0.29697
  1   208     -5.17966    0.17736
  1   209     -5.02302    0.05412



Forces in eV/Ang:
  0 Cu    0.01333    0.00827    0.07902
  1 Cu   -0.00958   -0.03763   -0.16702
  2 Cu    0.00085    0.00493    0.01420
  3 Cu   -0.06536   -0.04041   -0.07774
  4 Cu   -0.06315    0.08566   -0.01425
  5 Cu    0.05142   -0.06136   -0.11342
  6 Cu    0.00567   -0.00113    0.00278
  7 Cu   -0.02528    0.00280    0.00791
  8 Cu    0.05935   -0.09010    0.00347
  9 Cu   -0.12852    0.09330   -0.07867
 10 Cu    0.00254    0.00640   -0.00876
 11 Cu    0.00560   -0.02295    0.00475
 12 Cu    0.07927   -0.00373    0.02295
 13 Cu   -0.00216    0.11522    0.02388
 14 Cu   -0.00659    0.00152    0.01092
 15 Cu    0.06359   -0.02734   -0.07245
 16 Cu    0.03890    0.05369    0.04168
 17 Cu    0.03871   -0.01700    0.05759
 18 Cu   -0.00112    0.00373   -0.00368
 19 Cu   -0.01372    0.04263   -0.12450
 20 Cu    0.00720    0.01590    0.05319
 21 Cu    0.09887    0.06143   -0.09038
 22 Cu    0.00518   -0.00977    0.00861
 23 Cu   -0.02008    0.00736   -0.00822
 24 Cu   -0.09067   -0.01194    0.01123
 25 Cu    0.02086   -0.03557   -0.03068
 26 Cu    0.01296   -0.01091   -0.01642
 27 Cu   -0.02645    0.03003    0.00724
 28 Cu    0.02704   -0.00166    0.06753
 29 Cu   -0.04886   -0.00304   -0.00750
 30 Cu   -0.00794    0.00074    0.01737
 31 Cu   -0.18067    0.17126    0.11067
 32 Cu   -0.06072   -0.05876    0.05996
 33 Cu    0.00225    0.08059   -0.12350
 34 Cu   -0.00903   -0.01679    0.00344
 35 Cu   -0.03331    0.02322    0.06340
 36 N    -0.06195    0.29872    0.08178
 37 O     0.13498    0.19775    0.01102
 38 C     0.08028    0.32518   -0.03695
 39 N    -0.01522    0.03463    0.00744

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.827878    3.119552   17.991242    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251092    1.767357   19.902809    ( 0.0000,  0.0000,  0.0000)
  38 C      2.534855    2.424591   18.960439    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118110    0.620782   17.434959    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -3.55   +inf  -145.858958    3      1      
iter:   2  15:22:39  -4.48  -3.54  -145.858370    2      1      
iter:   3  15:24:15  -5.15  -3.58  -145.858030    2      1      
iter:   4  15:25:51  -4.39  -3.62  -145.857336    3      1      
iter:   5  15:27:27  -5.23  -3.85  -145.857034    2      1      
iter:   6  15:29:04  -5.32  -4.00  -145.856814    2      1      
iter:   7  15:30:41  -5.47  -4.14  -145.856877    2      1      
iter:   8  15:32:18  -5.96  -4.23  -145.856774    2      1      
iter:   9  15:33:55  -6.60  -4.44  -145.856770    2      1      
iter:  10  15:35:32  -5.87  -4.47  -145.856846    2      1      
iter:  11  15:37:09  -6.26  -4.63  -145.856864    2      1      
iter:  12  15:38:46  -6.44  -4.61  -145.856791    2      1      
iter:  13  15:40:22  -6.63  -4.85  -145.856797    2      1      
iter:  14  15:41:59  -7.50  -4.93  -145.856807    2      1      

Converged after 14 iterations.

Dipole moment: (-0.386358, -5.049172, -0.548040) |e|*Ang

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

Kinetic:       -458.172872
Potential:     +336.980315
External:        +0.000000
XC:             -31.329480
Entropy (-ST):   -0.368552
Local:           +6.849506
--------------------------
Free energy:   -146.041083
Extrapolated:  -145.856807

Fermi level: -5.23234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.80157    0.22148
  0   207     -5.65974    0.21917
  0   208     -5.55001    0.21332
  0   209     -5.37452    0.17903

  1   206     -5.55332    0.42720
  1   207     -5.30235    0.29698
  1   208     -5.19138    0.17734
  1   209     -5.03485    0.05416



Forces in eV/Ang:
  0 Cu    0.01354    0.00842    0.07903
  1 Cu   -0.00932   -0.03760   -0.16772
  2 Cu    0.00081    0.00334    0.01370
  3 Cu   -0.04246   -0.02437   -0.06258
  4 Cu   -0.06319    0.08563   -0.01477
  5 Cu    0.05146   -0.06127   -0.11366
  6 Cu    0.00537   -0.00086    0.00077
  7 Cu   -0.02301    0.00121    0.00997
  8 Cu    0.05937   -0.09011    0.00301
  9 Cu   -0.12848    0.09334   -0.07892
 10 Cu    0.00222    0.00735   -0.00863
 11 Cu    0.00516   -0.02127    0.00463
 12 Cu    0.07916   -0.00367    0.02264
 13 Cu   -0.00217    0.11540    0.02345
 14 Cu   -0.00719    0.00081    0.01149
 15 Cu    0.04888   -0.01835   -0.06400
 16 Cu    0.03883    0.05357    0.04159
 17 Cu    0.03869   -0.01710    0.05691
 18 Cu   -0.00072    0.00396   -0.00434
 19 Cu   -0.00870    0.01161   -0.10205
 20 Cu    0.00742    0.01601    0.05274
 21 Cu    0.09879    0.06126   -0.09073
 22 Cu    0.00519   -0.00982    0.00669
 23 Cu   -0.01711    0.00556   -0.00537
 24 Cu   -0.09078   -0.01201    0.01063
 25 Cu    0.02066   -0.03534   -0.03101
 26 Cu    0.01310   -0.01109   -0.01723
 27 Cu   -0.02566    0.02957    0.00849
 28 Cu    0.02711   -0.00166    0.06692
 29 Cu   -0.04882   -0.00318   -0.00788
 30 Cu   -0.00798    0.00110    0.01701
 31 Cu   -0.19220    0.17792    0.11658
 32 Cu   -0.06091   -0.05880    0.05947
 33 Cu    0.00242    0.08050   -0.12382
 34 Cu   -0.00865   -0.01616    0.00181
 35 Cu   -0.03114   -0.00595    0.08475
 36 N    -0.02988    0.53056   -0.32127
 37 O     0.10674    0.13387    0.06532
 38 C     0.02828    0.16773    0.21911
 39 N    -0.03735    0.10646   -0.10051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824105    3.119743   17.985467    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251224    1.765102   19.903108    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535203    2.424955   18.961030    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117710    0.622292   17.432410    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:55:00  -3.69   +inf  -145.860864    3      1      
iter:   2  15:56:36  -4.60  -3.48  -145.860219    2      1      
iter:   3  15:58:14  -5.22  -3.59  -145.859856    2      1      
iter:   4  15:59:52  -4.65  -3.66  -145.858473    3      1      
iter:   5  16:01:29  -5.04  -3.82  -145.858252    3      1      
iter:   6  16:03:06  -5.62  -3.89  -145.858141    3      1      
iter:   7  16:04:43  -5.58  -4.22  -145.858134    2      1      
iter:   8  16:06:19  -6.20  -4.39  -145.858184    2      1      
iter:   9  16:07:56  -6.88  -4.45  -145.858185    2      1      
iter:  10  16:09:33  -6.03  -4.45  -145.858106    2      1      
iter:  11  16:11:10  -6.21  -4.63  -145.858115    2      1      
iter:  12  16:12:46  -7.30  -4.68  -145.858109    2      1      
iter:  13  16:14:20  -6.82  -4.70  -145.858099    2      1      
iter:  14  16:15:55  -6.82  -4.90  -145.858126    2      1      
iter:  15  16:17:32  -7.44  -4.96  -145.858122    2      1      

Converged after 15 iterations.

Dipole moment: (-0.393711, -5.036698, -0.541145) |e|*Ang

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

Kinetic:       -458.826554
Potential:     +337.539194
External:        +0.000000
XC:             -31.218731
Entropy (-ST):   -0.368506
Local:           +6.832223
--------------------------
Free energy:   -146.042375
Extrapolated:  -145.858122

Fermi level: -5.22465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79281    0.22147
  0   207     -5.65187    0.21916
  0   208     -5.54265    0.21335
  0   209     -5.36639    0.17887

  1   206     -5.54552    0.42718
  1   207     -5.29466    0.29699
  1   208     -5.18372    0.17737
  1   209     -5.02706    0.05412



Forces in eV/Ang:
  0 Cu    0.01335    0.00826    0.07935
  1 Cu   -0.00960   -0.03777   -0.16680
  2 Cu    0.00082    0.00466    0.01540
  3 Cu   -0.05985   -0.03774   -0.07606
  4 Cu   -0.06317    0.08565   -0.01393
  5 Cu    0.05124   -0.06132   -0.11312
  6 Cu    0.00568   -0.00117    0.00355
  7 Cu   -0.02465    0.00245    0.00527
  8 Cu    0.05940   -0.09008    0.00383
  9 Cu   -0.12850    0.09329   -0.07840
 10 Cu    0.00259    0.00669   -0.00773
 11 Cu    0.00449   -0.02243    0.00399
 12 Cu    0.07928   -0.00378    0.02326
 13 Cu   -0.00204    0.11514    0.02422
 14 Cu   -0.00669    0.00147    0.01184
 15 Cu    0.05654   -0.02424   -0.07046
 16 Cu    0.03888    0.05363    0.04188
 17 Cu    0.03886   -0.01696    0.05779
 18 Cu   -0.00098    0.00381   -0.00258
 19 Cu   -0.01365    0.03311   -0.12179
 20 Cu    0.00711    0.01596    0.05347
 21 Cu    0.09883    0.06161   -0.09001
 22 Cu    0.00531   -0.00965    0.00945
 23 Cu   -0.01926    0.00715   -0.01096
 24 Cu   -0.09069   -0.01192    0.01162
 25 Cu    0.02075   -0.03562   -0.03054
 26 Cu    0.01302   -0.01108   -0.01600
 27 Cu   -0.02588    0.02937    0.00448
 28 Cu    0.02708   -0.00170    0.06784
 29 Cu   -0.04884   -0.00306   -0.00712
 30 Cu   -0.00810    0.00064    0.01797
 31 Cu   -0.18199    0.17266    0.11099
 32 Cu   -0.06067   -0.05871    0.06031
 33 Cu    0.00228    0.08061   -0.12327
 34 Cu   -0.00916   -0.01661    0.00396
 35 Cu   -0.03200    0.01931    0.06543
 36 N    -0.04609    0.34952   -0.00161
 37 O     0.14711    0.22557   -0.03666
 38 C     0.05315    0.25630    0.07046
 39 N    -0.01500    0.05305   -0.02662

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824308    3.119858   17.985379    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251283    1.765204   19.903007    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535203    2.424852   18.961352    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117738    0.622280   17.432252    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.80   +inf  -145.858228    2      1      
iter:   2  16:41:56  -6.81  -4.25  -145.858209    2      1      
iter:   3  16:43:31  -6.26  -4.35  -145.858159    2      1      
iter:   4  16:45:06  -7.43  -4.62  -145.858142    2      1      

Converged after 4 iterations.

Dipole moment: (-0.393549, -5.036731, -0.540791) |e|*Ang

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

Kinetic:       -458.660097
Potential:     +337.380894
External:        +0.000000
XC:             -31.237155
Entropy (-ST):   -0.368575
Local:           +6.842503
--------------------------
Free energy:   -146.042430
Extrapolated:  -145.858142

Fermi level: -5.22441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79248    0.22147
  0   207     -5.65160    0.21916
  0   208     -5.54242    0.21335
  0   209     -5.36598    0.17881

  1   206     -5.54522    0.42717
  1   207     -5.29438    0.29694
  1   208     -5.18351    0.17740
  1   209     -5.02687    0.05414



Forces in eV/Ang:
  0 Cu    0.01337    0.00821    0.07925
  1 Cu   -0.00974   -0.03789   -0.16838
  2 Cu    0.00016    0.00364    0.01252
  3 Cu   -0.05929   -0.03502   -0.07236
  4 Cu   -0.06324    0.08562   -0.01426
  5 Cu    0.05128   -0.06134   -0.11462
  6 Cu    0.00506   -0.00084    0.00070
  7 Cu   -0.02536    0.00198    0.01273
  8 Cu    0.05926   -0.09009    0.00337
  9 Cu   -0.12858    0.09330   -0.07972
 10 Cu    0.00234    0.00646   -0.00984
 11 Cu    0.00543   -0.02314    0.00789
 12 Cu    0.07925   -0.00381    0.02303
 13 Cu   -0.00206    0.11509    0.02275
 14 Cu   -0.00639    0.00065    0.00973
 15 Cu    0.05741   -0.02334   -0.06649
 16 Cu    0.03878    0.05367    0.04183
 17 Cu    0.03876   -0.01691    0.05618
 18 Cu   -0.00102    0.00458   -0.00617
 19 Cu   -0.01249    0.03163   -0.11600
 20 Cu    0.00743    0.01602    0.05310
 21 Cu    0.09884    0.06154   -0.09141
 22 Cu    0.00512   -0.00968    0.00637
 23 Cu   -0.01952    0.00727   -0.00311
 24 Cu   -0.09068   -0.01211    0.01114
 25 Cu    0.02088   -0.03562   -0.03181
 26 Cu    0.01333   -0.01118   -0.01823
 27 Cu   -0.02657    0.03067    0.01132
 28 Cu    0.02725   -0.00165    0.06739
 29 Cu   -0.04875   -0.00297   -0.00843
 30 Cu   -0.00733    0.00128    0.01596
 31 Cu   -0.18266    0.17354    0.11199
 32 Cu   -0.06084   -0.05856    0.06005
 33 Cu    0.00238    0.08076   -0.12451
 34 Cu   -0.00878   -0.01622    0.00106
 35 Cu   -0.03235    0.01456    0.07026
 36 N    -0.06655    0.33832   -0.02118
 37 O     0.14776    0.22186   -0.03496
 38 C     0.05736    0.26816    0.04388
 39 N    -0.01475    0.06354   -0.04473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824276    3.119928   17.985000    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251495    1.765326   19.902842    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535246    2.424644   18.961915    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117827    0.622385   17.431867    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:56:45  -5.22   +inf  -145.859101    3      1      
iter:   2  16:58:21  -6.09  -3.84  -145.858399    2      1      
iter:   3  16:59:55  -6.37  -4.22  -145.858182    2      1      
iter:   4  17:01:30  -6.54  -4.47  -145.858158    2      1      
iter:   5  17:03:07  -6.62  -4.81  -145.858120    2      1      
iter:   6  17:04:43  -6.81  -4.76  -145.858126    2      1      
iter:   7  17:06:17  -7.41  -4.93  -145.858128    2      1      

Converged after 7 iterations.

Dipole moment: (-0.393997, -5.037364, -0.537619) |e|*Ang

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

Kinetic:       -458.644209
Potential:     +337.366795
External:        +0.000000
XC:             -31.238445
Entropy (-ST):   -0.368569
Local:           +6.842015
--------------------------
Free energy:   -146.042413
Extrapolated:  -145.858128

Fermi level: -5.21993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78764    0.22146
  0   207     -5.64721    0.21917
  0   208     -5.53793    0.21335
  0   209     -5.36118    0.17870

  1   206     -5.54066    0.42716
  1   207     -5.29005    0.29709
  1   208     -5.17898    0.17735
  1   209     -5.02235    0.05411



Forces in eV/Ang:
  0 Cu    0.01337    0.00821    0.08144
  1 Cu   -0.00945   -0.03786   -0.16643
  2 Cu    0.00037    0.00456    0.01281
  3 Cu   -0.06289   -0.03800   -0.07563
  4 Cu   -0.06332    0.08575   -0.01185
  5 Cu    0.05124   -0.06127   -0.11288
  6 Cu    0.00540   -0.00083    0.00179
  7 Cu   -0.02614    0.00284    0.00952
  8 Cu    0.05938   -0.09018    0.00584
  9 Cu   -0.12855    0.09334   -0.07798
 10 Cu    0.00295    0.00612   -0.00986
 11 Cu    0.00631   -0.02328    0.00595
 12 Cu    0.07934   -0.00383    0.02532
 13 Cu   -0.00219    0.11509    0.02470
 14 Cu   -0.00595    0.00079    0.00931
 15 Cu    0.06105   -0.02560   -0.06988
 16 Cu    0.03888    0.05371    0.04395
 17 Cu    0.03887   -0.01699    0.05813
 18 Cu   -0.00133    0.00446   -0.00555
 19 Cu   -0.01158    0.03621   -0.11690
 20 Cu    0.00720    0.01600    0.05547
 21 Cu    0.09875    0.06157   -0.08980
 22 Cu    0.00513   -0.00961    0.00761
 23 Cu   -0.02012    0.00790   -0.00605
 24 Cu   -0.09079   -0.01195    0.01360
 25 Cu    0.02073   -0.03560   -0.03019
 26 Cu    0.01286   -0.01115   -0.01748
 27 Cu   -0.02697    0.03024    0.00863
 28 Cu    0.02725   -0.00164    0.06978
 29 Cu   -0.04893   -0.00300   -0.00664
 30 Cu   -0.00737    0.00097    0.01588
 31 Cu   -0.18177    0.17164    0.11335
 32 Cu   -0.06074   -0.05871    0.06222
 33 Cu    0.00242    0.08057   -0.12278
 34 Cu   -0.00941   -0.01657    0.00213
 35 Cu   -0.03412    0.01869    0.06831
 36 N    -0.08142    0.29735    0.05532
 37 O     0.12769    0.17562    0.03508
 38 C     0.08896    0.34754   -0.07833
 39 N    -0.01405    0.05623   -0.02638

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824183    3.119871   17.984989    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251485    1.765192   19.902904    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535304    2.424707   18.961703    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117787    0.622417   17.431883    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:10:22  -5.39   +inf  -145.858396    2      1      
iter:   2  17:11:59  -6.60  -3.89  -145.858304    2      1      
iter:   3  17:13:36  -6.89  -4.11  -145.858271    2      1      
iter:   4  17:15:13  -5.96  -4.25  -145.858161    2      1      
iter:   5  17:16:50  -6.67  -4.75  -145.858171    2      1      
iter:   6  17:18:27  -7.00  -4.94  -145.858157    2      1      
iter:   7  17:19:57  -7.78  -5.16  -145.858147    2      1      

Converged after 7 iterations.

Dipole moment: (-0.394070, -5.036946, -0.537136) |e|*Ang

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

Kinetic:       -458.750254
Potential:     +337.465817
External:        +0.000000
XC:             -31.224992
Entropy (-ST):   -0.368549
Local:           +6.835556
--------------------------
Free energy:   -146.042422
Extrapolated:  -145.858147

Fermi level: -5.22032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78817    0.22147
  0   207     -5.64759    0.21917
  0   208     -5.53840    0.21336
  0   209     -5.36180    0.17878

  1   206     -5.54114    0.42717
  1   207     -5.29035    0.29700
  1   208     -5.17937    0.17734
  1   209     -5.02276    0.05413



Forces in eV/Ang:
  0 Cu    0.01338    0.00824    0.07944
  1 Cu   -0.00946   -0.03776   -0.16679
  2 Cu    0.00070    0.00443    0.01363
  3 Cu   -0.06168   -0.03754   -0.07603
  4 Cu   -0.06325    0.08570   -0.01391
  5 Cu    0.05131   -0.06128   -0.11305
  6 Cu    0.00557   -0.00084    0.00205
  7 Cu   -0.02500    0.00243    0.00880
  8 Cu    0.05937   -0.09014    0.00380
  9 Cu   -0.12848    0.09333   -0.07830
 10 Cu    0.00276    0.00648   -0.00898
 11 Cu    0.00583   -0.02245    0.00494
 12 Cu    0.07930   -0.00380    0.02335
 13 Cu   -0.00214    0.11515    0.02428
 14 Cu   -0.00655    0.00086    0.01038
 15 Cu    0.05944   -0.02504   -0.06972
 16 Cu    0.03888    0.05368    0.04204
 17 Cu    0.03881   -0.01703    0.05787
 18 Cu   -0.00125    0.00428   -0.00477
 19 Cu   -0.01166    0.03547   -0.11752
 20 Cu    0.00719    0.01598    0.05351
 21 Cu    0.09876    0.06153   -0.08995
 22 Cu    0.00510   -0.00976    0.00784
 23 Cu   -0.02011    0.00767   -0.00724
 24 Cu   -0.09075   -0.01194    0.01159
 25 Cu    0.02071   -0.03556   -0.03031
 26 Cu    0.01290   -0.01107   -0.01701
 27 Cu   -0.02670    0.03009    0.00770
 28 Cu    0.02715   -0.00166    0.06784
 29 Cu   -0.04885   -0.00304   -0.00713
 30 Cu   -0.00765    0.00093    0.01677
 31 Cu   -0.18291    0.17180    0.11230
 32 Cu   -0.06071   -0.05873    0.06027
 33 Cu    0.00237    0.08058   -0.12316
 34 Cu   -0.00913   -0.01652    0.00251
 35 Cu   -0.03367    0.01889    0.06596
 36 N    -0.08283    0.29431    0.06009
 37 O     0.12639    0.17316    0.03671
 38 C     0.08353    0.33792   -0.06782
 39 N    -0.01474    0.05597   -0.01904

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.822230    3.118539   17.985969    ( 0.0000,  0.0000,  0.0000)
  37 O      2.250893    1.762191   19.904666    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536597    2.426384   18.956330    ( 0.0000,  0.0000,  0.0000)
  39 N      1.116986    0.622610   17.433824    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:23:59  -3.50   +inf  -145.861965    3      1      
iter:   2  17:25:35  -4.46  -3.32  -145.860227    2      1      
iter:   3  17:27:11  -4.67  -3.48  -145.857704    3      1      
iter:   4  17:28:47  -4.25  -3.61  -145.854217    3      1      
iter:   5  17:30:23  -4.86  -3.69  -145.854074    2      1      
iter:   6  17:31:59  -5.60  -3.71  -145.853920    2      1      
iter:   7  17:33:35  -4.93  -3.89  -145.853618    3      1      
iter:   8  17:35:12  -5.34  -3.95  -145.853547    2      1      
iter:   9  17:36:48  -5.23  -4.09  -145.853514    2      1      
iter:  10  17:38:24  -5.97  -4.16  -145.853409    2      1      
iter:  11  17:39:57  -5.86  -4.26  -145.853406    2      1      
iter:  12  17:41:33  -6.41  -4.41  -145.853406    2      1      
iter:  13  17:43:09  -6.50  -4.49  -145.853393    2      1      
iter:  14  17:44:45  -6.85  -4.46  -145.853387    2      1      
iter:  15  17:46:19  -6.85  -4.51  -145.853376    2      1      
iter:  16  17:47:53  -6.84  -4.68  -145.853372    2      1      
iter:  17  17:49:28  -7.03  -4.74  -145.853368    2      1      
iter:  18  17:51:02  -7.47  -4.81  -145.853368    2      1      

Converged after 18 iterations.

Dipole moment: (-0.395616, -5.025748, -0.561596) |e|*Ang

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

Kinetic:       -459.024028
Potential:     +337.705526
External:        +0.000000
XC:             -31.178396
Entropy (-ST):   -0.368311
Local:           +6.827686
--------------------------
Free energy:   -146.037523
Extrapolated:  -145.853368

Fermi level: -5.24768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.81781    0.22148
  0   207     -5.67447    0.21915
  0   208     -5.56529    0.21332
  0   209     -5.39150    0.17960

  1   206     -5.56905    0.42726
  1   207     -5.31732    0.29661
  1   208     -5.20701    0.17764
  1   209     -5.05023    0.05418



Forces in eV/Ang:
  0 Cu    0.01336    0.00825    0.07810
  1 Cu   -0.00973   -0.03764   -0.16786
  2 Cu   -0.00025    0.00432    0.01528
  3 Cu   -0.05518   -0.03359   -0.06838
  4 Cu   -0.06323    0.08557   -0.01566
  5 Cu    0.05160   -0.06140   -0.11374
  6 Cu    0.00558   -0.00121    0.00349
  7 Cu   -0.02541    0.00222    0.01156
  8 Cu    0.05925   -0.09012    0.00227
  9 Cu   -0.12851    0.09338   -0.07903
 10 Cu    0.00204    0.00629   -0.00785
 11 Cu    0.00578   -0.02389    0.00648
 12 Cu    0.07923   -0.00372    0.02168
 13 Cu   -0.00200    0.11545    0.02366
 14 Cu   -0.00653    0.00131    0.01181
 15 Cu    0.04671   -0.01931   -0.06027
 16 Cu    0.03884    0.05365    0.04076
 17 Cu    0.03874   -0.01691    0.05721
 18 Cu   -0.00138    0.00481   -0.00276
 19 Cu   -0.02049    0.02559   -0.12377
 20 Cu    0.00746    0.01606    0.05187
 21 Cu    0.09909    0.06135   -0.09064
 22 Cu    0.00617   -0.01023    0.00997
 23 Cu   -0.01861    0.00699   -0.00604
 24 Cu   -0.09066   -0.01208    0.00985
 25 Cu    0.02089   -0.03563   -0.03100
 26 Cu    0.01366   -0.01135   -0.01526
 27 Cu   -0.02567    0.02983    0.01000
 28 Cu    0.02712   -0.00167    0.06634
 29 Cu   -0.04891   -0.00319   -0.00761
 30 Cu   -0.00771    0.00095    0.01710
 31 Cu   -0.17776    0.17319    0.10058
 32 Cu   -0.06083   -0.05866    0.05895
 33 Cu    0.00218    0.08067   -0.12370
 34 Cu   -0.00950   -0.01638    0.00410
 35 Cu   -0.02973    0.01251    0.06728
 36 N     0.07362    0.61759   -0.37582
 37 O     0.28982    0.56181   -0.53094
 38 C    -0.19685   -0.31407    0.90631
 39 N    -0.01203    0.05898   -0.06301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823724    3.119787   17.984544    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251498    1.764999   19.902734    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535230    2.424729   18.961106    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117872    0.622720   17.431441    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -3.55   +inf  -145.868609    3      1      
iter:   2  17:58:20  -4.50  -3.30  -145.865279    2      1      
iter:   3  17:59:58  -4.73  -3.47  -145.861976    3      1      
iter:   4  18:01:35  -4.28  -3.61  -145.859183    3      1      
iter:   5  18:03:11  -4.87  -3.68  -145.858973    2      1      
iter:   6  18:04:47  -5.44  -3.71  -145.858812    2      1      
iter:   7  18:06:24  -4.96  -3.90  -145.858427    3      1      
iter:   8  18:07:59  -5.26  -4.02  -145.858337    2      1      
iter:   9  18:09:32  -5.39  -4.10  -145.858319    2      1      
iter:  10  18:11:10  -5.78  -4.14  -145.858172    2      1      
iter:  11  18:12:47  -6.05  -4.30  -145.858135    2      1      
iter:  12  18:14:23  -6.75  -4.40  -145.858129    2      1      
iter:  13  18:16:00  -6.43  -4.48  -145.858152    2      1      
iter:  14  18:17:37  -6.65  -4.47  -145.858159    1      1      
iter:  15  18:19:13  -7.06  -4.58  -145.858159    2      1      
iter:  16  18:20:50  -6.78  -4.76  -145.858159    2      1      
iter:  17  18:22:20  -7.39  -4.82  -145.858155    1      1      
iter:  18  18:23:48  -7.54  -4.88  -145.858157    2      1      

Converged after 18 iterations.

Dipole moment: (-0.395828, -5.033274, -0.538529) |e|*Ang

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

Kinetic:       -458.696724
Potential:     +337.410849
External:        +0.000000
XC:             -31.235041
Entropy (-ST):   -0.368516
Local:           +6.847018
--------------------------
Free energy:   -146.042415
Extrapolated:  -145.858157

Fermi level: -5.22129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78908    0.22146
  0   207     -5.64850    0.21916
  0   208     -5.53950    0.21337
  0   209     -5.36299    0.17886

  1   206     -5.54216    0.42718
  1   207     -5.29129    0.29697
  1   208     -5.18031    0.17731
  1   209     -5.02375    0.05413



Forces in eV/Ang:
  0 Cu    0.01336    0.00822    0.07985
  1 Cu   -0.00956   -0.03796   -0.16730
  2 Cu    0.00129    0.00391    0.01289
  3 Cu   -0.06054   -0.03812   -0.07621
  4 Cu   -0.06323    0.08571   -0.01339
  5 Cu    0.05108   -0.06128   -0.11379
  6 Cu    0.00534   -0.00071    0.00085
  7 Cu   -0.02479    0.00217    0.00860
  8 Cu    0.05940   -0.09011    0.00420
  9 Cu   -0.12852    0.09334   -0.07894
 10 Cu    0.00265    0.00691   -0.00920
 11 Cu    0.00489   -0.02138    0.00500
 12 Cu    0.07927   -0.00390    0.02384
 13 Cu   -0.00212    0.11492    0.02364
 14 Cu   -0.00706    0.00051    0.00997
 15 Cu    0.05922   -0.02486   -0.07069
 16 Cu    0.03880    0.05362    0.04238
 17 Cu    0.03880   -0.01709    0.05719
 18 Cu   -0.00113    0.00372   -0.00597
 19 Cu   -0.01076    0.03768   -0.11820
 20 Cu    0.00714    0.01603    0.05396
 21 Cu    0.09861    0.06173   -0.09072
 22 Cu    0.00434   -0.00946    0.00651
 23 Cu   -0.02069    0.00790   -0.00721
 24 Cu   -0.09071   -0.01200    0.01205
 25 Cu    0.02080   -0.03559   -0.03092
 26 Cu    0.01291   -0.01091   -0.01842
 27 Cu   -0.02689    0.03039    0.00752
 28 Cu    0.02724   -0.00163    0.06817
 29 Cu   -0.04864   -0.00297   -0.00779
 30 Cu   -0.00751    0.00115    0.01640
 31 Cu   -0.18373    0.17099    0.11310
 32 Cu   -0.06069   -0.05861    0.06058
 33 Cu    0.00253    0.08081   -0.12388
 34 Cu   -0.00827   -0.01642    0.00165
 35 Cu   -0.03292    0.02037    0.06561
 36 N    -0.07344    0.30240    0.05975
 37 O     0.13786    0.20464   -0.00758
 38 C     0.06699    0.30008   -0.01183
 39 N    -0.01444    0.04514   -0.00771

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823566    3.119718   17.984651    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251552    1.765131   19.902595    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535121    2.424679   18.961052    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117936    0.622693   17.431549    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:44  -5.69   +inf  -145.858260    3      1      
iter:   2  18:29:22  -6.89  -4.25  -145.858161    2      1      
iter:   3  18:31:00  -7.23  -4.34  -145.858126    2      1      
iter:   4  18:32:36  -6.06  -4.42  -145.858159    2      1      
iter:   5  18:34:13  -6.91  -4.99  -145.858156    2      1      
iter:   6  18:35:49  -7.49  -5.09  -145.858148    2      1      

Converged after 6 iterations.

Dipole moment: (-0.395738, -5.033741, -0.538571) |e|*Ang

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

Kinetic:       -458.699408
Potential:     +337.417940
External:        +0.000000
XC:             -31.236276
Entropy (-ST):   -0.368533
Local:           +6.843863
--------------------------
Free energy:   -146.042414
Extrapolated:  -145.858148

Fermi level: -5.22209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78982    0.22146
  0   207     -5.64926    0.21916
  0   208     -5.54032    0.21337
  0   209     -5.36376    0.17885

  1   206     -5.54298    0.42719
  1   207     -5.29205    0.29694
  1   208     -5.18112    0.17732
  1   209     -5.02454    0.05413



Forces in eV/Ang:
  0 Cu    0.01335    0.00826    0.07857
  1 Cu   -0.00958   -0.03785   -0.16783
  2 Cu    0.00016    0.00448    0.01397
  3 Cu   -0.06141   -0.03726   -0.07560
  4 Cu   -0.06315    0.08566   -0.01481
  5 Cu    0.05121   -0.06134   -0.11396
  6 Cu    0.00562   -0.00090    0.00262
  7 Cu   -0.02555    0.00220    0.00801
  8 Cu    0.05938   -0.09008    0.00292
  9 Cu   -0.12861    0.09332   -0.07906
 10 Cu    0.00273    0.00621   -0.00895
 11 Cu    0.00628   -0.02271    0.00466
 12 Cu    0.07926   -0.00380    0.02245
 13 Cu   -0.00214    0.11517    0.02340
 14 Cu   -0.00635    0.00047    0.01005
 15 Cu    0.06048   -0.02619   -0.07071
 16 Cu    0.03888    0.05365    0.04119
 17 Cu    0.03885   -0.01702    0.05684
 18 Cu   -0.00178    0.00466   -0.00462
 19 Cu   -0.01244    0.03810   -0.11978
 20 Cu    0.00712    0.01594    0.05260
 21 Cu    0.09881    0.06158   -0.09081
 22 Cu    0.00525   -0.00981    0.00844
 23 Cu   -0.02027    0.00809   -0.00791
 24 Cu   -0.09068   -0.01193    0.01070
 25 Cu    0.02084   -0.03556   -0.03101
 26 Cu    0.01329   -0.01128   -0.01620
 27 Cu   -0.02616    0.03007    0.00723
 28 Cu    0.02706   -0.00165    0.06704
 29 Cu   -0.04876   -0.00298   -0.00800
 30 Cu   -0.00720    0.00114    0.01647
 31 Cu   -0.18187    0.17200    0.11133
 32 Cu   -0.06066   -0.05875    0.05951
 33 Cu    0.00242    0.08066   -0.12405
 34 Cu   -0.00927   -0.01621    0.00329
 35 Cu   -0.03366    0.01929    0.06682
 36 N    -0.06723    0.32242    0.02582
 37 O     0.13573    0.20064   -0.00084
 38 C     0.06509    0.30157   -0.01011
 39 N    -0.01563    0.04448   -0.01366

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823542    3.119726   17.984633    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251593    1.765133   19.902530    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535099    2.424665   18.960980    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117924    0.622606   17.431681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:42:27  -6.21   +inf  -145.858216    2      1      
iter:   2  18:43:53  -7.43  -4.34  -145.858142    2      1      
iter:   3  18:45:20  -7.76  -4.55  -145.858128    2      1      

Converged after 3 iterations.

Dipole moment: (-0.395679, -5.035182, -0.538611) |e|*Ang

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

Kinetic:       -458.689675
Potential:     +337.412949
External:        +0.000000
XC:             -31.236678
Entropy (-ST):   -0.368595
Local:           +6.839573
--------------------------
Free energy:   -146.042425
Extrapolated:  -145.858128

Fermi level: -5.22075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78859    0.22147
  0   207     -5.64814    0.21917
  0   208     -5.53857    0.21333
  0   209     -5.36190    0.17867

  1   206     -5.54136    0.42714
  1   207     -5.29097    0.29719
  1   208     -5.17992    0.17748
  1   209     -5.02299    0.05404



Forces in eV/Ang:
  0 Cu    0.01322    0.00812    0.08223
  1 Cu   -0.00986   -0.03747   -0.16492
  2 Cu    0.00054    0.00512    0.01316
  3 Cu   -0.06624   -0.04112   -0.07817
  4 Cu   -0.06338    0.08558   -0.01122
  5 Cu    0.05169   -0.06141   -0.11146
  6 Cu    0.00528   -0.00152    0.00230
  7 Cu   -0.02666    0.00372    0.00916
  8 Cu    0.05906   -0.09017    0.00653
  9 Cu   -0.12839    0.09326   -0.07720
 10 Cu    0.00163    0.00575   -0.00937
 11 Cu    0.00338   -0.02493    0.00542
 12 Cu    0.07935   -0.00365    0.02589
 13 Cu   -0.00185    0.11520    0.02587
 14 Cu   -0.00605    0.00329    0.01054
 15 Cu    0.06538   -0.02719   -0.07397
 16 Cu    0.03884    0.05378    0.04473
 17 Cu    0.03866   -0.01655    0.06001
 18 Cu    0.00011    0.00393   -0.00402
 19 Cu   -0.01149    0.04239   -0.12404
 20 Cu    0.00766    0.01600    0.05633
 21 Cu    0.09917    0.06130   -0.08848
 22 Cu    0.00642   -0.01026    0.00787
 23 Cu   -0.01850    0.00620   -0.00725
 24 Cu   -0.09062   -0.01210    0.01438
 25 Cu    0.02077   -0.03576   -0.02951
 26 Cu    0.01281   -0.01042   -0.01753
 27 Cu   -0.02613    0.02989    0.00785
 28 Cu    0.02735   -0.00173    0.07047
 29 Cu   -0.04919   -0.00324   -0.00514
 30 Cu   -0.00876    0.00055    0.01859
 31 Cu   -0.18225    0.17534    0.11030
 32 Cu   -0.06092   -0.05846    0.06309
 33 Cu    0.00179    0.08044   -0.12119
 34 Cu   -0.00935   -0.01772    0.00202
 35 Cu   -0.03188    0.01732    0.06478
 36 N    -0.05904    0.32468    0.01690
 37 O     0.13438    0.18979    0.01036
 38 C     0.07161    0.30359   -0.01492
 39 N    -0.01981    0.04735   -0.02477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823651    3.119855   17.984590    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251691    1.765030   19.902389    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535106    2.424609   18.960741    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117829    0.622176   17.432138    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:54:25  -4.67   +inf  -145.860090    3      1      
iter:   2  18:55:51  -5.99  -3.56  -145.859253    2      1      
iter:   3  18:57:16  -6.08  -3.76  -145.858793    2      1      
iter:   4  18:58:42  -5.32  -3.96  -145.858156    2      1      
iter:   5  19:00:08  -6.14  -4.83  -145.858152    2      1      
iter:   6  19:01:33  -6.52  -4.93  -145.858140    2      1      
iter:   7  19:03:00  -6.89  -5.02  -145.858131    2      1      
iter:   8  19:04:25  -7.65  -5.07  -145.858132    2      1      

Converged after 8 iterations.

Dipole moment: (-0.392937, -5.038526, -0.538449) |e|*Ang

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

Kinetic:       -458.709407
Potential:     +337.430834
External:        +0.000000
XC:             -31.232608
Entropy (-ST):   -0.368518
Local:           +6.837308
--------------------------
Free energy:   -146.042391
Extrapolated:  -145.858132

Fermi level: -5.22199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78982    0.22146
  0   207     -5.64921    0.21916
  0   208     -5.54015    0.21336
  0   209     -5.36359    0.17882

  1   206     -5.54286    0.42718
  1   207     -5.29200    0.29698
  1   208     -5.18106    0.17737
  1   209     -5.02432    0.05407



Forces in eV/Ang:
  0 Cu    0.01339    0.00827    0.07842
  1 Cu   -0.00967   -0.03777   -0.16791
  2 Cu    0.00014    0.00454    0.01411
  3 Cu   -0.06156   -0.03712   -0.07440
  4 Cu   -0.06312    0.08562   -0.01501
  5 Cu    0.05132   -0.06136   -0.11411
  6 Cu    0.00573   -0.00122    0.00248
  7 Cu   -0.02536    0.00228    0.00888
  8 Cu    0.05930   -0.09005    0.00271
  9 Cu   -0.12858    0.09330   -0.07928
 10 Cu    0.00247    0.00644   -0.00887
 11 Cu    0.00560   -0.02258    0.00597
 12 Cu    0.07918   -0.00370    0.02223
 13 Cu   -0.00205    0.11519    0.02320
 14 Cu   -0.00651    0.00099    0.01039
 15 Cu    0.06014   -0.02583   -0.06937
 16 Cu    0.03888    0.05360    0.04101
 17 Cu    0.03880   -0.01690    0.05678
 18 Cu   -0.00152    0.00427   -0.00429
 19 Cu   -0.01296    0.03487   -0.11771
 20 Cu    0.00724    0.01591    0.05239
 21 Cu    0.09895    0.06151   -0.09090
 22 Cu    0.00565   -0.00989    0.00839
 23 Cu   -0.01940    0.00711   -0.00691
 24 Cu   -0.09064   -0.01197    0.01045
 25 Cu    0.02081   -0.03562   -0.03127
 26 Cu    0.01339   -0.01126   -0.01658
 27 Cu   -0.02616    0.03014    0.00808
 28 Cu    0.02703   -0.00165    0.06685
 29 Cu   -0.04883   -0.00300   -0.00810
 30 Cu   -0.00756    0.00098    0.01663
 31 Cu   -0.18187    0.17230    0.11113
 32 Cu   -0.06069   -0.05871    0.05936
 33 Cu    0.00227    0.08066   -0.12419
 34 Cu   -0.00933   -0.01626    0.00283
 35 Cu   -0.03348    0.01939    0.06645
 36 N    -0.06549    0.32001    0.02084
 37 O     0.13480    0.19333    0.00291
 38 C     0.06872    0.29824   -0.00661
 39 N    -0.01838    0.05129   -0.01572

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823702    3.119856   17.984573    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251644    1.764970   19.902470    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535156    2.424614   18.960802    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117812    0.622210   17.432040    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -6.20   +inf  -145.858350    2      1      
iter:   2  19:10:48  -7.28  -4.27  -145.858209    2      1      
iter:   3  19:12:15  -7.46  -4.52  -145.858157    2      1      

Converged after 3 iterations.

Dipole moment: (-0.392620, -5.038294, -0.537734) |e|*Ang

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

Kinetic:       -458.751450
Potential:     +337.468553
External:        +0.000000
XC:             -31.227215
Entropy (-ST):   -0.368460
Local:           +6.836184
--------------------------
Free energy:   -146.042387
Extrapolated:  -145.858157

Fermi level: -5.21982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78784    0.22147
  0   207     -5.64718    0.21917
  0   208     -5.53776    0.21334
  0   209     -5.36155    0.17887

  1   206     -5.54063    0.42717
  1   207     -5.28995    0.29710
  1   208     -5.17883    0.17731
  1   209     -5.02210    0.05405



Forces in eV/Ang:
  0 Cu    0.01329    0.00821    0.08263
  1 Cu   -0.00948   -0.03794   -0.16507
  2 Cu    0.00179    0.00354    0.01395
  3 Cu   -0.05737   -0.03479   -0.07882
  4 Cu   -0.06336    0.08583   -0.01065
  5 Cu    0.05113   -0.06130   -0.11168
  6 Cu    0.00497   -0.00051    0.00107
  7 Cu   -0.02427    0.00183    0.00561
  8 Cu    0.05953   -0.09025    0.00706
  9 Cu   -0.12854    0.09341   -0.07679
 10 Cu    0.00269    0.00716   -0.00886
 11 Cu    0.00584   -0.02176    0.00086
 12 Cu    0.07942   -0.00399    0.02659
 13 Cu   -0.00225    0.11497    0.02581
 14 Cu   -0.00711   -0.00009    0.01026
 15 Cu    0.05553   -0.02293   -0.07401
 16 Cu    0.03880    0.05375    0.04505
 17 Cu    0.03882   -0.01711    0.05938
 18 Cu   -0.00110    0.00412   -0.00624
 19 Cu   -0.01311    0.02849   -0.12174
 20 Cu    0.00706    0.01605    0.05677
 21 Cu    0.09857    0.06165   -0.08886
 22 Cu    0.00435   -0.00933    0.00662
 23 Cu   -0.02159    0.00843   -0.01141
 24 Cu   -0.09078   -0.01195    0.01490
 25 Cu    0.02084   -0.03552   -0.02871
 26 Cu    0.01241   -0.01077   -0.01781
 27 Cu   -0.02686    0.03067    0.00405
 28 Cu    0.02734   -0.00163    0.07098
 29 Cu   -0.04875   -0.00297   -0.00570
 30 Cu   -0.00720    0.00119    0.01575
 31 Cu   -0.18304    0.17222    0.10780
 32 Cu   -0.06073   -0.05868    0.06324
 33 Cu    0.00258    0.08074   -0.12159
 34 Cu   -0.00837   -0.01665    0.00174
 35 Cu   -0.03216    0.01868    0.06232
 36 N    -0.05925    0.32089    0.03397
 37 O     0.13388    0.20054    0.00478
 38 C     0.07096    0.30277   -0.00358
 39 N    -0.01438    0.06792   -0.04975

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.827122    3.120393   17.982896    ( 0.0000,  0.0000,  0.0000)
  37 O      2.249394    1.760406   19.906742    ( 0.0000,  0.0000,  0.0000)
  38 C      2.538500    2.424655   18.963121    ( 0.0000,  0.0000,  0.0000)
  39 N      1.116125    0.621802   17.429045    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:21:20  -3.41   +inf  -145.871157    3      1      
iter:   2  19:22:46  -4.31  -3.06  -145.862615    2      1      
iter:   3  19:24:13  -4.84  -3.35  -145.860878    3      1      
iter:   4  19:25:39  -4.15  -3.49  -145.855339    3      1      
iter:   5  19:27:05  -4.82  -3.68  -145.855232    2      1      
iter:   6  19:28:32  -5.05  -3.72  -145.855229    3      1      
iter:   7  19:29:58  -5.20  -4.00  -145.855066    3      1      
iter:   8  19:31:24  -5.49  -4.01  -145.855006    2      1      
iter:   9  19:32:50  -5.94  -4.24  -145.855025    2      1      
iter:  10  19:34:16  -5.56  -4.28  -145.854827    2      1      
iter:  11  19:35:42  -6.02  -4.35  -145.854846    2      1      
iter:  12  19:37:09  -6.15  -4.40  -145.854857    2      1      
iter:  13  19:38:35  -7.00  -4.60  -145.854844    2      1      
iter:  14  19:40:01  -7.39  -4.66  -145.854840    2      1      
iter:  15  19:41:27  -6.76  -4.66  -145.854865    2      1      
iter:  16  19:42:52  -6.94  -4.72  -145.854872    2      1      
iter:  17  19:44:18  -7.22  -4.88  -145.854876    2      1      
iter:  18  19:45:44  -7.33  -4.98  -145.854882    2      1      
iter:  19  19:47:08  -7.90  -5.09  -145.854873    2      1      

Converged after 19 iterations.

Dipole moment: (-0.392054, -5.039619, -0.541704) |e|*Ang

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

Kinetic:       -459.668209
Potential:     +338.207997
External:        +0.000000
XC:             -31.033892
Entropy (-ST):   -0.368434
Local:           +6.823448
--------------------------
Free energy:   -146.039090
Extrapolated:  -145.854873

Fermi level: -5.22544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79430    0.22147
  0   207     -5.65284    0.21917
  0   208     -5.54377    0.21338
  0   209     -5.36699    0.17881

  1   206     -5.54664    0.42724
  1   207     -5.29512    0.29666
  1   208     -5.18453    0.17739
  1   209     -5.02827    0.05432



Forces in eV/Ang:
  0 Cu    0.01324    0.00819    0.07913
  1 Cu   -0.00957   -0.03782   -0.16750
  2 Cu    0.00010    0.00438    0.01404
  3 Cu   -0.09747   -0.05628   -0.10293
  4 Cu   -0.06314    0.08567   -0.01429
  5 Cu    0.05139   -0.06140   -0.11357
  6 Cu    0.00533   -0.00118    0.00339
  7 Cu   -0.02595    0.00282    0.00760
  8 Cu    0.05940   -0.09009    0.00338
  9 Cu   -0.12855    0.09344   -0.07897
 10 Cu    0.00243    0.00629   -0.00828
 11 Cu    0.00705   -0.02333    0.00440
 12 Cu    0.07941   -0.00394    0.02283
 13 Cu   -0.00211    0.11519    0.02348
 14 Cu   -0.00625    0.00105    0.01044
 15 Cu    0.06471   -0.02758   -0.07386
 16 Cu    0.03888    0.05388    0.04155
 17 Cu    0.03879   -0.01696    0.05722
 18 Cu   -0.00109    0.00435   -0.00386
 19 Cu   -0.01264    0.04197   -0.12311
 20 Cu    0.00718    0.01595    0.05295
 21 Cu    0.09891    0.06153   -0.09052
 22 Cu    0.00538   -0.00950    0.00926
 23 Cu   -0.02013    0.00813   -0.00748
 24 Cu   -0.09070   -0.01198    0.01122
 25 Cu    0.02082   -0.03559   -0.03122
 26 Cu    0.01295   -0.01113   -0.01555
 27 Cu   -0.02617    0.02944    0.00679
 28 Cu    0.02704   -0.00159    0.06749
 29 Cu   -0.04883   -0.00311   -0.00790
 30 Cu   -0.00755    0.00090    0.01693
 31 Cu   -0.17622    0.16912    0.10697
 32 Cu   -0.06072   -0.05881    0.05995
 33 Cu    0.00233    0.08069   -0.12386
 34 Cu   -0.00935   -0.01658    0.00334
 35 Cu   -0.03493    0.02651    0.05955
 36 N    -0.18054    0.14931    0.29361
 37 O     0.26672    0.48728   -0.40752
 38 C    -0.01879    0.17733    0.13737
 39 N     0.05394    0.07518    0.03876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823970    3.119867   17.984827    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251568    1.764865   19.902660    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535300    2.424570   18.960985    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117805    0.622302   17.431649    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:50:40  -3.41   +inf  -145.877645    3      1      
iter:   2  19:52:05  -4.35  -3.05  -145.866730    3      1      
iter:   3  19:53:31  -4.83  -3.31  -145.863285    3      1      
iter:   4  19:54:56  -4.12  -3.42  -145.859812    3      1      
iter:   5  19:56:21  -4.61  -3.57  -145.859069    3      1      
iter:   6  19:57:46  -5.08  -3.64  -145.858409    3      1      
iter:   7  19:59:12  -5.01  -3.97  -145.858184    2      1      
iter:   8  20:00:37  -5.72  -4.18  -145.858111    2      1      
iter:   9  20:02:03  -6.34  -4.22  -145.858077    2      1      
iter:  10  20:03:29  -5.54  -4.22  -145.858163    2      1      
iter:  11  20:04:54  -6.13  -4.39  -145.858172    2      1      
iter:  12  20:06:20  -6.78  -4.42  -145.858130    2      1      
iter:  13  20:07:45  -6.24  -4.47  -145.858115    2      1      
iter:  14  20:09:11  -6.89  -4.70  -145.858116    2      1      
iter:  15  20:10:36  -7.75  -4.76  -145.858111    2      1      

Converged after 15 iterations.

Dipole moment: (-0.393505, -5.037467, -0.537873) |e|*Ang

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

Kinetic:       -458.552398
Potential:     +337.272559
External:        +0.000000
XC:             -31.248186
Entropy (-ST):   -0.368490
Local:           +6.854158
--------------------------
Free energy:   -146.042356
Extrapolated:  -145.858111

Fermi level: -5.22102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78893    0.22147
  0   207     -5.64829    0.21917
  0   208     -5.53936    0.21338
  0   209     -5.36300    0.17896

  1   206     -5.54202    0.42720
  1   207     -5.29099    0.29694
  1   208     -5.17997    0.17724
  1   209     -5.02348    0.05414



Forces in eV/Ang:
  0 Cu    0.01336    0.00828    0.07823
  1 Cu   -0.00945   -0.03777   -0.16783
  2 Cu    0.00178    0.00371    0.01300
  3 Cu   -0.05817   -0.03493   -0.07136
  4 Cu   -0.06324    0.08569   -0.01540
  5 Cu    0.05141   -0.06145   -0.11418
  6 Cu    0.00556   -0.00071   -0.00025
  7 Cu   -0.02333    0.00182    0.01389
  8 Cu    0.05940   -0.09016    0.00236
  9 Cu   -0.12872    0.09346   -0.07925
 10 Cu    0.00206    0.00734   -0.01013
 11 Cu    0.00586   -0.02171    0.00804
 12 Cu    0.07925   -0.00382    0.02201
 13 Cu   -0.00240    0.11532    0.02310
 14 Cu   -0.00724    0.00093    0.01053
 15 Cu    0.05873   -0.02505   -0.06951
 16 Cu    0.03880    0.05365    0.04087
 17 Cu    0.03870   -0.01728    0.05699
 18 Cu   -0.00060    0.00355   -0.00519
 19 Cu   -0.01500    0.03191   -0.12098
 20 Cu    0.00726    0.01601    0.05202
 21 Cu    0.09877    0.06138   -0.09136
 22 Cu    0.00466   -0.00942    0.00580
 23 Cu   -0.01967    0.00727   -0.00371
 24 Cu   -0.09070   -0.01203    0.00996
 25 Cu    0.02100   -0.03541   -0.03087
 26 Cu    0.01238   -0.01097   -0.01817
 27 Cu   -0.02714    0.03027    0.01264
 28 Cu    0.02721   -0.00161    0.06629
 29 Cu   -0.04876   -0.00300   -0.00832
 30 Cu   -0.00827    0.00114    0.01580
 31 Cu   -0.18348    0.17148    0.11362
 32 Cu   -0.06079   -0.05867    0.05871
 33 Cu    0.00264    0.08073   -0.12417
 34 Cu   -0.00807   -0.01680    0.00144
 35 Cu   -0.03341    0.01909    0.06605
 36 N    -0.05968    0.31110    0.04003
 37 O     0.13791    0.19762   -0.00058
 38 C     0.07283    0.29147   -0.00164
 39 N    -0.01855    0.05776   -0.02982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824080    3.119924   17.984980    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251416    1.764766   19.902875    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535348    2.424492   18.961199    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117683    0.622255   17.431561    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.02   +inf  -145.858271    2      1      
iter:   2  20:22:41  -6.30  -4.11  -145.858180    2      1      
iter:   3  20:24:06  -6.32  -4.24  -145.858091    2      1      
iter:   4  20:25:31  -6.06  -4.45  -145.858042    2      1      
iter:   5  20:26:56  -5.92  -4.68  -145.858053    2      1      
iter:   6  20:28:22  -6.58  -4.98  -145.858059    2      1      
iter:   7  20:29:47  -7.28  -5.18  -145.858047    2      1      
iter:   8  20:31:12  -7.87  -5.34  -145.858037    2      1      

Converged after 8 iterations.

Dipole moment: (-0.393561, -5.037672, -0.538720) |e|*Ang

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

Kinetic:       -458.753478
Potential:     +337.467561
External:        +0.000000
XC:             -31.223906
Entropy (-ST):   -0.368522
Local:           +6.836046
--------------------------
Free energy:   -146.042299
Extrapolated:  -145.858037

Fermi level: -5.22217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79010    0.22147
  0   207     -5.64946    0.21917
  0   208     -5.54037    0.21337
  0   209     -5.36381    0.17884

  1   206     -5.54309    0.42719
  1   207     -5.29213    0.29694
  1   208     -5.18122    0.17735
  1   209     -5.02460    0.05413



Forces in eV/Ang:
  0 Cu    0.01335    0.00825    0.07859
  1 Cu   -0.00957   -0.03776   -0.16783
  2 Cu    0.00015    0.00451    0.01431
  3 Cu   -0.06477   -0.03928   -0.07818
  4 Cu   -0.06320    0.08566   -0.01472
  5 Cu    0.05131   -0.06131   -0.11415
  6 Cu    0.00557   -0.00103    0.00325
  7 Cu   -0.02584    0.00258    0.00875
  8 Cu    0.05936   -0.09011    0.00292
  9 Cu   -0.12848    0.09332   -0.07943
 10 Cu    0.00272    0.00628   -0.00813
 11 Cu    0.00523   -0.02321    0.00541
 12 Cu    0.07929   -0.00378    0.02248
 13 Cu   -0.00208    0.11515    0.02317
 14 Cu   -0.00641    0.00098    0.01101
 15 Cu    0.06016   -0.02493   -0.06998
 16 Cu    0.03886    0.05368    0.04119
 17 Cu    0.03881   -0.01697    0.05673
 18 Cu   -0.00138    0.00424   -0.00398
 19 Cu   -0.01206    0.03541   -0.11791
 20 Cu    0.00722    0.01596    0.05264
 21 Cu    0.09883    0.06156   -0.09098
 22 Cu    0.00519   -0.00981    0.00906
 23 Cu   -0.01948    0.00731   -0.00684
 24 Cu   -0.09071   -0.01197    0.01074
 25 Cu    0.02076   -0.03561   -0.03157
 26 Cu    0.01335   -0.01119   -0.01609
 27 Cu   -0.02634    0.03006    0.00773
 28 Cu    0.02713   -0.00167    0.06702
 29 Cu   -0.04883   -0.00305   -0.00810
 30 Cu   -0.00753    0.00098    0.01773
 31 Cu   -0.18201    0.17253    0.11114
 32 Cu   -0.06074   -0.05870    0.05954
 33 Cu    0.00229    0.08063   -0.12428
 34 Cu   -0.00921   -0.01628    0.00347
 35 Cu   -0.03310    0.01834    0.06722
 36 N    -0.07263    0.31367    0.03284
 37 O     0.13827    0.21035   -0.01292
 38 C     0.06733    0.30375   -0.00311
 39 N    -0.00900    0.05994   -0.01386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823998    3.119886   17.984982    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251414    1.764842   19.902823    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535319    2.424525   18.961174    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117762    0.622283   17.431654    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:34:52  -6.43   +inf  -145.858079    2      1      
iter:   2  20:36:19  -7.57  -4.68  -145.858064    2      1      
iter:   3  20:37:45  -7.30  -4.83  -145.858052    2      1      
iter:   4  20:39:09  -7.90  -5.16  -145.858055    2      1      

Converged after 4 iterations.

Dipole moment: (-0.393792, -5.037236, -0.539380) |e|*Ang

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

Kinetic:       -458.766622
Potential:     +337.477018
External:        +0.000000
XC:             -31.224552
Entropy (-ST):   -0.368526
Local:           +6.840364
--------------------------
Free energy:   -146.042318
Extrapolated:  -145.858055

Fermi level: -5.22268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79054    0.22147
  0   207     -5.64987    0.21916
  0   208     -5.54077    0.21336
  0   209     -5.36419    0.17879

  1   206     -5.54353    0.42718
  1   207     -5.29268    0.29697
  1   208     -5.18173    0.17735
  1   209     -5.02512    0.05413



Forces in eV/Ang:
  0 Cu    0.01340    0.00822    0.07977
  1 Cu   -0.00973   -0.03791   -0.16688
  2 Cu    0.00067    0.00415    0.01248
  3 Cu   -0.06511   -0.03886   -0.07747
  4 Cu   -0.06316    0.08567   -0.01377
  5 Cu    0.05129   -0.06145   -0.11322
  6 Cu    0.00553   -0.00101    0.00085
  7 Cu   -0.02519    0.00230    0.00997
  8 Cu    0.05932   -0.09006    0.00396
  9 Cu   -0.12870    0.09339   -0.07843
 10 Cu    0.00218    0.00657   -0.01046
 11 Cu    0.00567   -0.02296    0.00611
 12 Cu    0.07920   -0.00381    0.02349
 13 Cu   -0.00216    0.11509    0.02416
 14 Cu   -0.00665    0.00101    0.00936
 15 Cu    0.06182   -0.02489   -0.06916
 16 Cu    0.03882    0.05364    0.04222
 17 Cu    0.03876   -0.01696    0.05782
 18 Cu   -0.00099    0.00425   -0.00565
 19 Cu   -0.01098    0.03669   -0.11685
 20 Cu    0.00723    0.01596    0.05362
 21 Cu    0.09892    0.06158   -0.09007
 22 Cu    0.00538   -0.00966    0.00682
 23 Cu   -0.01943    0.00739   -0.00586
 24 Cu   -0.09067   -0.01201    0.01174
 25 Cu    0.02098   -0.03568   -0.03040
 26 Cu    0.01303   -0.01120   -0.01814
 27 Cu   -0.02652    0.03019    0.00916
 28 Cu    0.02714   -0.00163    0.06795
 29 Cu   -0.04878   -0.00295   -0.00724
 30 Cu   -0.00785    0.00117    0.01546
 31 Cu   -0.18341    0.17184    0.11327
 32 Cu   -0.06072   -0.05866    0.06050
 33 Cu    0.00241    0.08082   -0.12308
 34 Cu   -0.00883   -0.01657    0.00164
 35 Cu   -0.03381    0.01790    0.06717
 36 N    -0.07516    0.31120    0.02697
 37 O     0.13963    0.20828   -0.01460
 38 C     0.06228    0.29596   -0.00064
 39 N    -0.00702    0.05872   -0.00988

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823794    3.119700   17.985116    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251251    1.765120   19.902817    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535260    2.424616   18.961347    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118096    0.622424   17.431937    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:44:02  -5.57   +inf  -145.858189    2      1      
iter:   2  20:45:27  -6.67  -4.38  -145.858092    2      1      
iter:   3  20:46:52  -7.33  -4.49  -145.858068    2      1      
iter:   4  20:48:17  -6.47  -4.54  -145.858058    2      1      
iter:   5  20:49:43  -6.76  -4.85  -145.858051    2      1      
iter:   6  20:51:08  -7.15  -5.06  -145.858056    2      1      
iter:   7  20:52:34  -7.54  -5.23  -145.858056    2      1      

Converged after 7 iterations.

Dipole moment: (-0.394318, -5.036205, -0.539018) |e|*Ang

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

Kinetic:       -458.736142
Potential:     +337.450385
External:        +0.000000
XC:             -31.230901
Entropy (-ST):   -0.368538
Local:           +6.842872
--------------------------
Free energy:   -146.042325
Extrapolated:  -145.858056

Fermi level: -5.22234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79016    0.22146
  0   207     -5.64954    0.21916
  0   208     -5.54046    0.21336
  0   209     -5.36395    0.17883

  1   206     -5.54320    0.42718
  1   207     -5.29237    0.29700
  1   208     -5.18134    0.17729
  1   209     -5.02479    0.05413



Forces in eV/Ang:
  0 Cu    0.01339    0.00825    0.07935
  1 Cu   -0.00964   -0.03778   -0.16741
  2 Cu    0.00050    0.00421    0.01403
  3 Cu   -0.05922   -0.03633   -0.07426
  4 Cu   -0.06315    0.08563   -0.01410
  5 Cu    0.05135   -0.06140   -0.11368
  6 Cu    0.00547   -0.00100    0.00227
  7 Cu   -0.02537    0.00220    0.00804
  8 Cu    0.05935   -0.09004    0.00368
  9 Cu   -0.12858    0.09338   -0.07885
 10 Cu    0.00227    0.00643   -0.00881
 11 Cu    0.00524   -0.02267    0.00467
 12 Cu    0.07921   -0.00378    0.02316
 13 Cu   -0.00215    0.11515    0.02370
 14 Cu   -0.00668    0.00087    0.01020
 15 Cu    0.06030   -0.02599   -0.07144
 16 Cu    0.03887    0.05362    0.04188
 17 Cu    0.03877   -0.01696    0.05725
 18 Cu   -0.00127    0.00441   -0.00470
 19 Cu   -0.01222    0.03514   -0.11837
 20 Cu    0.00717    0.01596    0.05334
 21 Cu    0.09892    0.06154   -0.09052
 22 Cu    0.00545   -0.00988    0.00787
 23 Cu   -0.02000    0.00761   -0.00802
 24 Cu   -0.09066   -0.01195    0.01150
 25 Cu    0.02090   -0.03566   -0.03076
 26 Cu    0.01327   -0.01111   -0.01659
 27 Cu   -0.02562    0.02999    0.00699
 28 Cu    0.02707   -0.00165    0.06769
 29 Cu   -0.04886   -0.00301   -0.00774
 30 Cu   -0.00754    0.00123    0.01692
 31 Cu   -0.18276    0.17300    0.11181
 32 Cu   -0.06069   -0.05870    0.06023
 33 Cu    0.00227    0.08072   -0.12366
 34 Cu   -0.00893   -0.01639    0.00317
 35 Cu   -0.03271    0.01808    0.06714
 36 N    -0.06219    0.32866    0.02021
 37 O     0.13421    0.20160    0.00291
 38 C     0.06391    0.30307   -0.00359
 39 N    -0.01860    0.05392   -0.01959

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823947    3.119760   17.985018    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251261    1.764993   19.902850    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535303    2.424593   18.961320    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117980    0.622330   17.431812    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:59:03  -6.18   +inf  -145.858065    2      1      
iter:   2  21:00:28  -7.22  -4.83  -145.858058    2      1      
iter:   3  21:01:53  -7.25  -4.87  -145.858045    2      1      
iter:   4  21:03:18  -6.84  -5.04  -145.858043    2      1      
iter:   5  21:04:44  -7.74  -5.10  -145.858043    1      1      

Converged after 5 iterations.

Dipole moment: (-0.393595, -5.037193, -0.538355) |e|*Ang

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

Kinetic:       -458.801729
Potential:     +337.514407
External:        +0.000000
XC:             -31.221641
Entropy (-ST):   -0.368527
Local:           +6.835183
--------------------------
Free energy:   -146.042307
Extrapolated:  -145.858043

Fermi level: -5.22132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78927    0.22147
  0   207     -5.64860    0.21917
  0   208     -5.53933    0.21335
  0   209     -5.36294    0.17883

  1   206     -5.54217    0.42718
  1   207     -5.29137    0.29702
  1   208     -5.18033    0.17731
  1   209     -5.02375    0.05413



Forces in eV/Ang:
  0 Cu    0.01339    0.00819    0.08033
  1 Cu   -0.00972   -0.03782   -0.16675
  2 Cu    0.00043    0.00422    0.01335
  3 Cu   -0.06009   -0.03630   -0.07305
  4 Cu   -0.06323    0.08568   -0.01317
  5 Cu    0.05139   -0.06144   -0.11296
  6 Cu    0.00551   -0.00106    0.00151
  7 Cu   -0.02512    0.00203    0.01028
  8 Cu    0.05929   -0.09010    0.00454
  9 Cu   -0.12863    0.09340   -0.07826
 10 Cu    0.00223    0.00649   -0.00958
 11 Cu    0.00506   -0.02277    0.00659
 12 Cu    0.07920   -0.00378    0.02403
 13 Cu   -0.00209    0.11510    0.02439
 14 Cu   -0.00649    0.00112    0.00980
 15 Cu    0.06078   -0.02621   -0.07074
 16 Cu    0.03885    0.05365    0.04277
 17 Cu    0.03876   -0.01688    0.05806
 18 Cu   -0.00105    0.00446   -0.00496
 19 Cu   -0.01380    0.03452   -0.11982
 20 Cu    0.00731    0.01597    0.05425
 21 Cu    0.09898    0.06155   -0.08978
 22 Cu    0.00569   -0.00980    0.00755
 23 Cu   -0.01945    0.00751   -0.00640
 24 Cu   -0.09065   -0.01203    0.01234
 25 Cu    0.02092   -0.03571   -0.03020
 26 Cu    0.01316   -0.01126   -0.01755
 27 Cu   -0.02624    0.03009    0.00915
 28 Cu    0.02717   -0.00162    0.06852
 29 Cu   -0.04889   -0.00299   -0.00692
 30 Cu   -0.00785    0.00104    0.01622
 31 Cu   -0.18171    0.17312    0.11194
 32 Cu   -0.06074   -0.05863    0.06111
 33 Cu    0.00227    0.08072   -0.12289
 34 Cu   -0.00919   -0.01650    0.00183
 35 Cu   -0.03243    0.01816    0.06702
 36 N    -0.06195    0.31898    0.02176
 37 O     0.13814    0.19010    0.00431
 38 C     0.07025    0.29972   -0.01213
 39 N    -0.02659    0.05241   -0.02743

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.825032    3.120277   17.984259    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251679    1.763913   19.902945    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535765    2.424452   18.960833    ( 0.0000,  0.0000,  0.0000)
  39 N      1.116645    0.621598   17.430852    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:12:38  -4.71   +inf  -145.858263    3      1      
iter:   2  21:14:03  -5.67  -3.91  -145.858232    2      1      
iter:   3  21:15:28  -6.33  -4.08  -145.858198    2      1      
iter:   4  21:16:54  -5.47  -4.18  -145.857858    3      1      
iter:   5  21:18:19  -6.18  -4.39  -145.857863    2      1      
iter:   6  21:19:45  -6.53  -4.55  -145.857851    2      1      
iter:   7  21:21:11  -6.66  -4.57  -145.857845    2      1      
iter:   8  21:22:36  -6.61  -4.79  -145.857888    2      1      
iter:   9  21:24:01  -7.48  -4.94  -145.857885    2      1      

Converged after 9 iterations.

Dipole moment: (-0.390312, -5.043292, -0.538004) |e|*Ang

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

Kinetic:       -458.802965
Potential:     +337.510428
External:        +0.000000
XC:             -31.205047
Entropy (-ST):   -0.368388
Local:           +6.823894
--------------------------
Free energy:   -146.042079
Extrapolated:  -145.857885

Fermi level: -5.22105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78928    0.22147
  0   207     -5.64848    0.21917
  0   208     -5.53937    0.21338
  0   209     -5.36283    0.17889

  1   206     -5.54211    0.42722
  1   207     -5.29093    0.29686
  1   208     -5.18010    0.17735
  1   209     -5.02344    0.05411



Forces in eV/Ang:
  0 Cu    0.01337    0.00831    0.07975
  1 Cu   -0.00950   -0.03781   -0.16648
  2 Cu    0.00019    0.00336    0.01241
  3 Cu   -0.07635   -0.04531   -0.08798
  4 Cu   -0.06325    0.08590   -0.01367
  5 Cu    0.05124   -0.06135   -0.11289
  6 Cu    0.00507   -0.00098    0.00130
  7 Cu   -0.02450    0.00176    0.00837
  8 Cu    0.05958   -0.09031    0.00379
  9 Cu   -0.12857    0.09334   -0.07808
 10 Cu    0.00195    0.00662   -0.00977
 11 Cu    0.00500   -0.02186    0.00434
 12 Cu    0.07935   -0.00387    0.02352
 13 Cu   -0.00226    0.11514    0.02427
 14 Cu   -0.00668    0.00048    0.00954
 15 Cu    0.05769   -0.02246   -0.06844
 16 Cu    0.03878    0.05374    0.04212
 17 Cu    0.03882   -0.01721    0.05788
 18 Cu   -0.00095    0.00415   -0.00547
 19 Cu   -0.01240    0.03270   -0.11792
 20 Cu    0.00715    0.01591    0.05344
 21 Cu    0.09861    0.06158   -0.08985
 22 Cu    0.00475   -0.00919    0.00744
 23 Cu   -0.01866    0.00715   -0.00705
 24 Cu   -0.09082   -0.01202    0.01160
 25 Cu    0.02087   -0.03545   -0.03018
 26 Cu    0.01331   -0.01135   -0.01801
 27 Cu   -0.02630    0.02994    0.00731
 28 Cu    0.02722   -0.00163    0.06795
 29 Cu   -0.04864   -0.00293   -0.00676
 30 Cu   -0.00747    0.00150    0.01562
 31 Cu   -0.18128    0.17076    0.10865
 32 Cu   -0.06083   -0.05876    0.06033
 33 Cu    0.00267    0.08067   -0.12290
 34 Cu   -0.00807   -0.01609    0.00142
 35 Cu   -0.03369    0.02080    0.06328
 36 N    -0.10237    0.26914    0.08004
 37 O     0.15623    0.24078   -0.06786
 38 C     0.06751    0.28771    0.00845
 39 N     0.01548    0.07526   -0.00004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824118    3.119807   17.984945    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251318    1.764848   19.902886    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535428    2.424604   18.961281    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117771    0.622178   17.431781    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:33:12  -4.57   +inf  -145.858682    3      1      
iter:   2  21:34:37  -5.67  -3.92  -145.858399    2      1      
iter:   3  21:36:02  -5.78  -3.98  -145.858083    2      1      
iter:   4  21:37:27  -5.12  -4.14  -145.858161    3      1      
iter:   5  21:38:52  -5.97  -4.38  -145.858168    2      1      
iter:   6  21:40:17  -6.13  -4.38  -145.858034    2      1      
iter:   7  21:41:42  -6.31  -4.70  -145.858032    2      1      
iter:   8  21:43:08  -6.69  -4.72  -145.858026    2      1      
iter:   9  21:44:33  -6.86  -4.86  -145.858024    2      1      
iter:  10  21:45:58  -7.58  -4.90  -145.858022    2      1      

Converged after 10 iterations.

Dipole moment: (-0.393371, -5.038175, -0.539390) |e|*Ang

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

Kinetic:       -458.828606
Potential:     +337.523005
External:        +0.000000
XC:             -31.216227
Entropy (-ST):   -0.368542
Local:           +6.848077
--------------------------
Free energy:   -146.042293
Extrapolated:  -145.858022

Fermi level: -5.22277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79076    0.22147
  0   207     -5.65002    0.21917
  0   208     -5.54083    0.21336
  0   209     -5.36428    0.17879

  1   206     -5.54362    0.42718
  1   207     -5.29275    0.29696
  1   208     -5.18186    0.17740
  1   209     -5.02518    0.05411



Forces in eV/Ang:
  0 Cu    0.01330    0.00817    0.07916
  1 Cu   -0.00976   -0.03787   -0.16793
  2 Cu    0.00072    0.00491    0.01477
  3 Cu   -0.06557   -0.03906   -0.07794
  4 Cu   -0.06313    0.08548   -0.01421
  5 Cu    0.05129   -0.06137   -0.11402
  6 Cu    0.00578   -0.00105    0.00254
  7 Cu   -0.02558    0.00273    0.00940
  8 Cu    0.05920   -0.08993    0.00362
  9 Cu   -0.12855    0.09335   -0.07924
 10 Cu    0.00277    0.00648   -0.00843
 11 Cu    0.00630   -0.02338    0.00614
 12 Cu    0.07919   -0.00381    0.02297
 13 Cu   -0.00193    0.11510    0.02338
 14 Cu   -0.00645    0.00115    0.01092
 15 Cu    0.06104   -0.02716   -0.07181
 16 Cu    0.03887    0.05366    0.04175
 17 Cu    0.03878   -0.01676    0.05701
 18 Cu   -0.00145    0.00438   -0.00421
 19 Cu   -0.01292    0.03495   -0.11905
 20 Cu    0.00726    0.01600    0.05334
 21 Cu    0.09904    0.06159   -0.09089
 22 Cu    0.00568   -0.01005    0.00822
 23 Cu   -0.02086    0.00782   -0.00719
 24 Cu   -0.09053   -0.01197    0.01144
 25 Cu    0.02081   -0.03573   -0.03119
 26 Cu    0.01292   -0.01097   -0.01609
 27 Cu   -0.02642    0.03019    0.00822
 28 Cu    0.02707   -0.00162    0.06758
 29 Cu   -0.04887   -0.00311   -0.00821
 30 Cu   -0.00766    0.00068    0.01736
 31 Cu   -0.18195    0.17290    0.11251
 32 Cu   -0.06065   -0.05862    0.06013
 33 Cu    0.00211    0.08076   -0.12417
 34 Cu   -0.00983   -0.01674    0.00338
 35 Cu   -0.03315    0.01854    0.06710
 36 N    -0.07171    0.31896    0.03774
 37 O     0.13973    0.21931   -0.02091
 38 C     0.05878    0.29225    0.00720
 39 N    -0.00386    0.06270   -0.01603

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824022    3.119755   17.985018    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251311    1.764956   19.902860    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535377    2.424569   18.961316    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117956    0.622237   17.431905    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:53:51  -5.48   +inf  -145.858313    2      1      
iter:   2  21:55:16  -6.72  -4.53  -145.858203    2      1      
iter:   3  21:56:41  -7.23  -4.65  -145.858138    1      1      
iter:   4  21:58:06  -6.20  -4.70  -145.858042    2      1      
iter:   5  21:59:31  -6.55  -4.94  -145.858021    2      1      
iter:   6  22:00:56  -6.77  -5.11  -145.858014    2      1      
iter:   7  22:02:20  -7.44  -5.35  -145.858017    2      1      

Converged after 7 iterations.

Dipole moment: (-0.393362, -5.037697, -0.538918) |e|*Ang

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

Kinetic:       -458.769794
Potential:     +337.480054
External:        +0.000000
XC:             -31.224751
Entropy (-ST):   -0.368547
Local:           +6.840748
--------------------------
Free energy:   -146.042290
Extrapolated:  -145.858017

Fermi level: -5.22228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79018    0.22147
  0   207     -5.64951    0.21916
  0   208     -5.54037    0.21336
  0   209     -5.36382    0.17880

  1   206     -5.54313    0.42718
  1   207     -5.29229    0.29698
  1   208     -5.18134    0.17736
  1   209     -5.02470    0.05412



Forces in eV/Ang:
  0 Cu    0.01339    0.00820    0.07927
  1 Cu   -0.00979   -0.03787   -0.16770
  2 Cu    0.00010    0.00476    0.01315
  3 Cu   -0.06192   -0.03704   -0.07502
  4 Cu   -0.06315    0.08556   -0.01411
  5 Cu    0.05127   -0.06139   -0.11386
  6 Cu    0.00563   -0.00109    0.00209
  7 Cu   -0.02548    0.00298    0.00942
  8 Cu    0.05921   -0.09000    0.00358
  9 Cu   -0.12861    0.09332   -0.07914
 10 Cu    0.00270    0.00614   -0.00961
 11 Cu    0.00584   -0.02344    0.00581
 12 Cu    0.07914   -0.00378    0.02309
 13 Cu   -0.00195    0.11507    0.02350
 14 Cu   -0.00631    0.00114    0.01031
 15 Cu    0.06118   -0.02504   -0.06963
 16 Cu    0.03882    0.05361    0.04186
 17 Cu    0.03877   -0.01681    0.05704
 18 Cu   -0.00142    0.00446   -0.00466
 19 Cu   -0.01188    0.03462   -0.11657
 20 Cu    0.00730    0.01597    0.05333
 21 Cu    0.09903    0.06163   -0.09063
 22 Cu    0.00562   -0.00996    0.00784
 23 Cu   -0.01941    0.00710   -0.00637
 24 Cu   -0.09058   -0.01202    0.01139
 25 Cu    0.02084   -0.03576   -0.03111
 26 Cu    0.01338   -0.01122   -0.01716
 27 Cu   -0.02700    0.02997    0.00826
 28 Cu    0.02713   -0.00161    0.06761
 29 Cu   -0.04882   -0.00302   -0.00788
 30 Cu   -0.00756    0.00094    0.01654
 31 Cu   -0.18279    0.17238    0.11221
 32 Cu   -0.06068   -0.05860    0.06020
 33 Cu    0.00217    0.08079   -0.12391
 34 Cu   -0.00963   -0.01642    0.00235
 35 Cu   -0.03375    0.01727    0.06736
 36 N    -0.06931    0.31836    0.02479
 37 O     0.13894    0.20280   -0.00619
 38 C     0.06505    0.29856   -0.00651
 39 N    -0.01531    0.06043   -0.01943

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824040    3.119744   17.984987    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251265    1.764975   19.902889    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535377    2.424581   18.961332    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117948    0.622227   17.431923    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:07:10  -5.69   +inf  -145.858279    2      1      
iter:   2  22:08:35  -6.96  -4.53  -145.858166    2      1      
iter:   3  22:10:01  -7.53  -4.72  -145.858123    2      1      

Converged after 3 iterations.

Dipole moment: (-0.392888, -5.038920, -0.537935) |e|*Ang

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

Kinetic:       -458.691448
Potential:     +337.410274
External:        +0.000000
XC:             -31.230341
Entropy (-ST):   -0.368414
Local:           +6.837598
--------------------------
Free energy:   -146.042330
Extrapolated:  -145.858123

Fermi level: -5.22105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78883    0.22146
  0   207     -5.64839    0.21917
  0   208     -5.53942    0.21338
  0   209     -5.36306    0.17897

  1   206     -5.54210    0.42721
  1   207     -5.29115    0.29707
  1   208     -5.17979    0.17702
  1   209     -5.02353    0.05415



Forces in eV/Ang:
  0 Cu    0.01328    0.00852    0.07817
  1 Cu   -0.00884   -0.03736   -0.16568
  2 Cu    0.00136    0.00192    0.01665
  3 Cu   -0.05382   -0.03532   -0.07382
  4 Cu   -0.06335    0.08611   -0.01537
  5 Cu    0.05137   -0.06119   -0.11250
  6 Cu    0.00458   -0.00070    0.00275
  7 Cu   -0.02460   -0.00053    0.00479
  8 Cu    0.06003   -0.09057    0.00246
  9 Cu   -0.12830    0.09331   -0.07732
 10 Cu    0.00099    0.00741   -0.00586
 11 Cu    0.00299   -0.01936    0.00159
 12 Cu    0.07972   -0.00381    0.02209
 13 Cu   -0.00274    0.11545    0.02466
 14 Cu   -0.00753   -0.00027    0.01070
 15 Cu    0.05565   -0.02718   -0.07508
 16 Cu    0.03895    0.05384    0.04057
 17 Cu    0.03883   -0.01770    0.05836
 18 Cu   -0.00057    0.00385   -0.00432
 19 Cu   -0.01391    0.03169   -0.12306
 20 Cu    0.00682    0.01592    0.05178
 21 Cu    0.09805    0.06115   -0.08984
 22 Cu    0.00409   -0.00902    0.00844
 23 Cu   -0.02071    0.00875   -0.01190
 24 Cu   -0.09113   -0.01180    0.01016
 25 Cu    0.02072   -0.03481   -0.02927
 26 Cu    0.01283   -0.01077   -0.01531
 27 Cu   -0.02210    0.03038    0.00450
 28 Cu    0.02710   -0.00183    0.06652
 29 Cu   -0.04873   -0.00298   -0.00640
 30 Cu   -0.00728    0.00201    0.01838
 31 Cu   -0.18200    0.17400    0.10899
 32 Cu   -0.06095   -0.05907    0.05870
 33 Cu    0.00300    0.08013   -0.12228
 34 Cu   -0.00589   -0.01584    0.00524
 35 Cu   -0.02937    0.02079    0.06539
 36 N    -0.06743    0.31921    0.03296
 37 O     0.13583    0.20131    0.00034
 38 C     0.06603    0.30286   -0.00629
 39 N    -0.02854    0.04737   -0.04013

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824103    3.119751   17.984925    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251202    1.764946   19.902956    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535390    2.424610   18.961353    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117756    0.622110   17.431816    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:20:27  -4.23   +inf  -145.860127    3      1      
iter:   2  22:21:52  -5.53  -3.83  -145.859437    2      1      
iter:   3  22:23:17  -5.99  -4.03  -145.858970    2      1      
iter:   4  22:24:41  -4.75  -4.12  -145.857994    2      1      
iter:   5  22:26:04  -5.46  -4.56  -145.858012    2      1      
iter:   6  22:27:28  -5.95  -4.78  -145.858009    2      1      
iter:   7  22:28:51  -6.43  -5.33  -145.858014    2      1      
iter:   8  22:30:15  -7.30  -5.52  -145.858013    2      1      
iter:   9  22:31:37  -7.92  -5.58  -145.858012    2      1      

Converged after 9 iterations.

Dipole moment: (-0.392468, -5.039000, -0.538615) |e|*Ang

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

Kinetic:       -458.777444
Potential:     +337.488379
External:        +0.000000
XC:             -31.221235
Entropy (-ST):   -0.368517
Local:           +6.836546
--------------------------
Free energy:   -146.042270
Extrapolated:  -145.858012

Fermi level: -5.22199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78992    0.22147
  0   207     -5.64926    0.21917
  0   208     -5.54012    0.21336
  0   209     -5.36358    0.17882

  1   206     -5.54288    0.42719
  1   207     -5.29199    0.29697
  1   208     -5.18102    0.17733
  1   209     -5.02440    0.05412



Forces in eV/Ang:
  0 Cu    0.01339    0.00825    0.07892
  1 Cu   -0.00964   -0.03784   -0.16733
  2 Cu    0.00037    0.00431    0.01360
  3 Cu   -0.06231   -0.03760   -0.07611
  4 Cu   -0.06319    0.08568   -0.01443
  5 Cu    0.05126   -0.06137   -0.11360
  6 Cu    0.00546   -0.00101    0.00201
  7 Cu   -0.02508    0.00233    0.00925
  8 Cu    0.05934   -0.09011    0.00322
  9 Cu   -0.12858    0.09334   -0.07882
 10 Cu    0.00249    0.00638   -0.00904
 11 Cu    0.00536   -0.02273    0.00562
 12 Cu    0.07925   -0.00377    0.02277
 13 Cu   -0.00210    0.11512    0.02373
 14 Cu   -0.00646    0.00098    0.01040
 15 Cu    0.05972   -0.02484   -0.06985
 16 Cu    0.03885    0.05367    0.04150
 17 Cu    0.03879   -0.01699    0.05732
 18 Cu   -0.00123    0.00431   -0.00463
 19 Cu   -0.01241    0.03338   -0.11735
 20 Cu    0.00727    0.01595    0.05297
 21 Cu    0.09882    0.06158   -0.09043
 22 Cu    0.00530   -0.00977    0.00795
 23 Cu   -0.01937    0.00724   -0.00676
 24 Cu   -0.09071   -0.01200    0.01101
 25 Cu    0.02085   -0.03558   -0.03085
 26 Cu    0.01320   -0.01113   -0.01717
 27 Cu   -0.02660    0.03003    0.00817
 28 Cu    0.02714   -0.00166    0.06728
 29 Cu   -0.04877   -0.00301   -0.00752
 30 Cu   -0.00758    0.00105    0.01672
 31 Cu   -0.18257    0.17234    0.11166
 32 Cu   -0.06077   -0.05869    0.05978
 33 Cu    0.00240    0.08072   -0.12358
 34 Cu   -0.00917   -0.01642    0.00228
 35 Cu   -0.03332    0.01797    0.06664
 36 N    -0.07196    0.31322    0.03250
 37 O     0.14021    0.20588   -0.00983
 38 C     0.06590    0.30114   -0.00719
 39 N    -0.01639    0.06040   -0.02266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824090    3.119730   17.984924    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251203    1.764952   19.902968    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535394    2.424636   18.961370    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117681    0.622083   17.431768    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:35:10  -7.00   +inf  -145.858082    2      1      
iter:   2  22:36:35  -7.97  -4.83  -145.858042    2      1      
iter:   3  22:38:01  -8.35  -5.23  -145.858026    2      1      

Converged after 3 iterations.

Dipole moment: (-0.392827, -5.039292, -0.538818) |e|*Ang

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

Kinetic:       -458.748499
Potential:     +337.460520
External:        +0.000000
XC:             -31.224301
Entropy (-ST):   -0.368497
Local:           +6.838502
--------------------------
Free energy:   -146.042275
Extrapolated:  -145.858026

Fermi level: -5.22203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78989    0.22147
  0   207     -5.64929    0.21917
  0   208     -5.54020    0.21336
  0   209     -5.36370    0.17885

  1   206     -5.54296    0.42719
  1   207     -5.29205    0.29698
  1   208     -5.18103    0.17729
  1   209     -5.02445    0.05412



Forces in eV/Ang:
  0 Cu    0.01330    0.00822    0.07950
  1 Cu   -0.00964   -0.03779   -0.16743
  2 Cu    0.00030    0.00395    0.01431
  3 Cu   -0.06427   -0.03853   -0.07739
  4 Cu   -0.06320    0.08567   -0.01399
  5 Cu    0.05132   -0.06136   -0.11372
  6 Cu    0.00544   -0.00105    0.00247
  7 Cu   -0.02533    0.00184    0.00886
  8 Cu    0.05938   -0.09011    0.00370
  9 Cu   -0.12853    0.09336   -0.07891
 10 Cu    0.00214    0.00659   -0.00840
 11 Cu    0.00527   -0.02251    0.00525
 12 Cu    0.07925   -0.00384    0.02324
 13 Cu   -0.00207    0.11515    0.02354
 14 Cu   -0.00658    0.00078    0.01040
 15 Cu    0.05955   -0.02544   -0.07032
 16 Cu    0.03883    0.05367    0.04195
 17 Cu    0.03881   -0.01694    0.05715
 18 Cu   -0.00120    0.00430   -0.00455
 19 Cu   -0.01246    0.03339   -0.11728
 20 Cu    0.00718    0.01596    0.05334
 21 Cu    0.09889    0.06157   -0.09070
 22 Cu    0.00528   -0.00965    0.00832
 23 Cu   -0.01993    0.00766   -0.00711
 24 Cu   -0.09062   -0.01200    0.01155
 25 Cu    0.02081   -0.03562   -0.03098
 26 Cu    0.01327   -0.01124   -0.01640
 27 Cu   -0.02532    0.03011    0.00796
 28 Cu    0.02715   -0.00162    0.06777
 29 Cu   -0.04882   -0.00305   -0.00780
 30 Cu   -0.00758    0.00123    0.01715
 31 Cu   -0.18204    0.17249    0.11175
 32 Cu   -0.06070   -0.05864    0.06029
 33 Cu    0.00229    0.08068   -0.12387
 34 Cu   -0.00865   -0.01620    0.00333
 35 Cu   -0.03275    0.01913    0.06699
 36 N    -0.07315    0.31545    0.03428
 37 O     0.14139    0.20785   -0.01156
 38 C     0.06409    0.29931   -0.00343
 39 N    -0.01173    0.06280   -0.02314

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823790    3.119495   17.985066    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251436    1.764988   19.902933    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535440    2.424867   18.961466    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117113    0.621934   17.431355    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.55   +inf  -145.858280    2      1      
iter:   2  22:49:52  -6.53  -4.23  -145.858139    2      1      
iter:   3  22:51:17  -6.80  -4.47  -145.858060    2      1      
iter:   4  22:52:42  -6.36  -4.64  -145.858100    2      1      
iter:   5  22:54:07  -6.90  -4.85  -145.858104    2      1      
iter:   6  22:55:32  -7.21  -4.86  -145.858093    2      1      
iter:   7  22:56:57  -7.47  -5.13  -145.858094    2      1      

Converged after 7 iterations.

Dipole moment: (-0.392137, -5.040176, -0.538931) |e|*Ang

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

Kinetic:       -458.671405
Potential:     +337.393626
External:        +0.000000
XC:             -31.238700
Entropy (-ST):   -0.368468
Local:           +6.842619
--------------------------
Free energy:   -146.042328
Extrapolated:  -145.858094

Fermi level: -5.22240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.79040    0.22147
  0   207     -5.64968    0.21917
  0   208     -5.54065    0.21337
  0   209     -5.36425    0.17891

  1   206     -5.54338    0.42720
  1   207     -5.29231    0.29689
  1   208     -5.18144    0.17734
  1   209     -5.02482    0.05412



Forces in eV/Ang:
  0 Cu    0.01335    0.00824    0.07876
  1 Cu   -0.00966   -0.03782   -0.16801
  2 Cu    0.00028    0.00435    0.01395
  3 Cu   -0.06951   -0.04178   -0.08211
  4 Cu   -0.06315    0.08566   -0.01465
  5 Cu    0.05128   -0.06140   -0.11411
  6 Cu    0.00539   -0.00098    0.00247
  7 Cu   -0.02546    0.00249    0.00828
  8 Cu    0.05938   -0.09008    0.00302
  9 Cu   -0.12856    0.09336   -0.07927
 10 Cu    0.00244    0.00630   -0.00877
 11 Cu    0.00583   -0.02252    0.00458
 12 Cu    0.07922   -0.00382    0.02252
 13 Cu   -0.00204    0.11517    0.02314
 14 Cu   -0.00623    0.00100    0.01070
 15 Cu    0.05770   -0.02469   -0.06984
 16 Cu    0.03886    0.05367    0.04125
 17 Cu    0.03884   -0.01694    0.05674
 18 Cu   -0.00109    0.00445   -0.00413
 19 Cu   -0.01199    0.03306   -0.11751
 20 Cu    0.00717    0.01594    0.05274
 21 Cu    0.09892    0.06158   -0.09097
 22 Cu    0.00537   -0.00968    0.00868
 23 Cu   -0.02015    0.00815   -0.00792
 24 Cu   -0.09064   -0.01198    0.01085
 25 Cu    0.02082   -0.03558   -0.03115
 26 Cu    0.01293   -0.01112   -0.01620
 27 Cu   -0.02685    0.02988    0.00711
 28 Cu    0.02706   -0.00162    0.06710
 29 Cu   -0.04878   -0.00305   -0.00814
 30 Cu   -0.00766    0.00100    0.01742
 31 Cu   -0.18291    0.17245    0.11157
 32 Cu   -0.06069   -0.05872    0.05957
 33 Cu    0.00232    0.08068   -0.12420
 34 Cu   -0.00922   -0.01666    0.00264
 35 Cu   -0.03331    0.01757    0.06669
 36 N    -0.06500    0.33344    0.01782
 37 O     0.14214    0.20445   -0.00494
 38 C     0.05980    0.28766    0.01158
 39 N    -0.00056    0.06628   -0.01805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824028    3.119705   17.984924    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251244    1.764945   19.902931    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535375    2.424641   18.961359    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117638    0.622091   17.431674    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:08:49  -5.42   +inf  -145.857966    2      1      
iter:   2  23:10:15  -6.43  -4.03  -145.857990    2      1      
iter:   3  23:11:40  -6.53  -4.33  -145.858047    2      1      
iter:   4  23:13:06  -6.54  -4.51  -145.858021    2      1      
iter:   5  23:14:31  -6.68  -4.82  -145.858030    2      1      
iter:   6  23:15:56  -6.71  -4.96  -145.858030    2      1      
iter:   7  23:17:20  -7.52  -5.15  -145.858029    2      1      

Converged after 7 iterations.

Dipole moment: (-0.393125, -5.039086, -0.538679) |e|*Ang

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

Kinetic:       -458.727009
Potential:     +337.444925
External:        +0.000000
XC:             -31.227123
Entropy (-ST):   -0.368502
Local:           +6.835429
--------------------------
Free energy:   -146.042280
Extrapolated:  -145.858029

Fermi level: -5.22214

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78998    0.22147
  0   207     -5.64940    0.21917
  0   208     -5.54038    0.21337
  0   209     -5.36386    0.17887

  1   206     -5.54311    0.42720
  1   207     -5.29211    0.29694
  1   208     -5.18115    0.17730
  1   209     -5.02457    0.05412



Forces in eV/Ang:
  0 Cu    0.01336    0.00821    0.07850
  1 Cu   -0.00966   -0.03785   -0.16794
  2 Cu    0.00035    0.00385    0.01451
  3 Cu   -0.06576   -0.03908   -0.07830
  4 Cu   -0.06319    0.08562   -0.01489
  5 Cu    0.05128   -0.06133   -0.11439
  6 Cu    0.00564   -0.00103    0.00238
  7 Cu   -0.02495    0.00205    0.01064
  8 Cu    0.05928   -0.09007    0.00270
  9 Cu   -0.12857    0.09333   -0.07955
 10 Cu    0.00212    0.00679   -0.00829
 11 Cu    0.00508   -0.02305    0.00700
 12 Cu    0.07919   -0.00381    0.02230
 13 Cu   -0.00205    0.11516    0.02300
 14 Cu   -0.00691    0.00076    0.01103
 15 Cu    0.05998   -0.02478   -0.06902
 16 Cu    0.03884    0.05363    0.04103
 17 Cu    0.03882   -0.01694    0.05655
 18 Cu   -0.00136    0.00410   -0.00428
 19 Cu   -0.01256    0.03439   -0.11711
 20 Cu    0.00723    0.01598    0.05229
 21 Cu    0.09893    0.06160   -0.09123
 22 Cu    0.00517   -0.00975    0.00805
 23 Cu   -0.01936    0.00674   -0.00501
 24 Cu   -0.09061   -0.01202    0.01054
 25 Cu    0.02082   -0.03568   -0.03155
 26 Cu    0.01371   -0.01144   -0.01678
 27 Cu   -0.02538    0.03020    0.00970
 28 Cu    0.02715   -0.00158    0.06675
 29 Cu   -0.04881   -0.00303   -0.00832
 30 Cu   -0.00762    0.00138    0.01708
 31 Cu   -0.18206    0.17232    0.11240
 32 Cu   -0.06067   -0.05864    0.05929
 33 Cu    0.00229    0.08073   -0.12437
 34 Cu   -0.00853   -0.01596    0.00344
 35 Cu   -0.03255    0.01867    0.06830
 36 N    -0.06711    0.31893    0.02066
 37 O     0.13768    0.20667   -0.01236
 38 C     0.06306    0.29291   -0.00469
 39 N     0.00211    0.06588   -0.01373

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824336    3.119933   17.984565    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251044    1.765026   19.902783    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535382    2.424350   18.961031    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118577    0.622351   17.432246    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.13   +inf  -145.857928    2      1      
iter:   2  23:25:05  -6.16  -3.95  -145.857913    2      1      
iter:   3  23:26:30  -6.29  -4.21  -145.857962    2      1      
iter:   4  23:27:56  -6.23  -4.41  -145.857919    2      1      
iter:   5  23:29:21  -6.31  -4.72  -145.857939    2      1      
iter:   6  23:30:45  -6.68  -4.90  -145.857930    2      1      
iter:   7  23:32:10  -7.21  -5.13  -145.857916    2      1      
iter:   8  23:33:35  -7.11  -5.22  -145.857909    2      1      
iter:   9  23:35:00  -8.06  -5.27  -145.857912    2      1      

Converged after 9 iterations.

Dipole moment: (-0.393186, -5.037264, -0.538451) |e|*Ang

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

Kinetic:       -458.828589
Potential:     +337.530807
External:        +0.000000
XC:             -31.211828
Entropy (-ST):   -0.368566
Local:           +6.835981
--------------------------
Free energy:   -146.042195
Extrapolated:  -145.857912

Fermi level: -5.22162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78943    0.22146
  0   207     -5.64886    0.21917
  0   208     -5.53970    0.21336
  0   209     -5.36298    0.17874

  1   206     -5.54245    0.42717
  1   207     -5.29172    0.29707
  1   208     -5.18064    0.17731
  1   209     -5.02400    0.05410



Forces in eV/Ang:
  0 Cu    0.01340    0.00826    0.07907
  1 Cu   -0.00944   -0.03777   -0.16677
  2 Cu    0.00090    0.00464    0.01419
  3 Cu   -0.05486   -0.03330   -0.07035
  4 Cu   -0.06323    0.08564   -0.01419
  5 Cu    0.05129   -0.06127   -0.11318
  6 Cu    0.00567   -0.00083    0.00247
  7 Cu   -0.02517    0.00266    0.00936
  8 Cu    0.05929   -0.09011    0.00359
  9 Cu   -0.12854    0.09332   -0.07841
 10 Cu    0.00318    0.00654   -0.00838
 11 Cu    0.00590   -0.02269    0.00580
 12 Cu    0.07930   -0.00375    0.02312
 13 Cu   -0.00223    0.11514    0.02430
 14 Cu   -0.00660    0.00063    0.01076
 15 Cu    0.06263   -0.02655   -0.07167
 16 Cu    0.03887    0.05366    0.04181
 17 Cu    0.03875   -0.01704    0.05785
 18 Cu   -0.00161    0.00414   -0.00468
 19 Cu   -0.01276    0.03432   -0.11773
 20 Cu    0.00728    0.01598    0.05330
 21 Cu    0.09872    0.06149   -0.09005
 22 Cu    0.00494   -0.00984    0.00797
 23 Cu   -0.01986    0.00720   -0.00641
 24 Cu   -0.09077   -0.01193    0.01126
 25 Cu    0.02078   -0.03555   -0.03064
 26 Cu    0.01301   -0.01102   -0.01701
 27 Cu   -0.02676    0.03017    0.00840
 28 Cu    0.02717   -0.00167    0.06759
 29 Cu   -0.04887   -0.00300   -0.00715
 30 Cu   -0.00737    0.00086    0.01657
 31 Cu   -0.18182    0.17180    0.11120
 32 Cu   -0.06075   -0.05871    0.06004
 33 Cu    0.00239    0.08062   -0.12323
 34 Cu   -0.00938   -0.01641    0.00307
 35 Cu   -0.03357    0.01916    0.06610
 36 N    -0.08005    0.29613    0.05042
 37 O     0.14074    0.20646   -0.01430
 38 C     0.06933    0.31051   -0.02108
 39 N    -0.02925    0.05481   -0.03125

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.824165    3.119801   17.984749    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251192    1.764996   19.902806    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535401    2.424512   18.961129    ( 0.0000,  0.0000,  0.0000)
  39 N      1.118103    0.622175   17.432012    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:38:36  -5.38   +inf  -145.858408    2      1      
iter:   2  23:40:00  -6.59  -4.29  -145.858232    2      1      
iter:   3  23:41:25  -6.47  -4.41  -145.858056    2      1      
iter:   4  23:42:50  -6.33  -4.64  -145.858010    2      1      
iter:   5  23:44:15  -6.66  -4.95  -145.857993    2      1      
iter:   6  23:45:40  -6.75  -5.07  -145.857985    2      1      
iter:   7  23:47:05  -7.38  -5.21  -145.857983    2      1      
iter:   8  23:48:29  -7.34  -5.31  -145.857994    2      1      
iter:   9  23:49:53  -7.88  -5.37  -145.857996    2      1      

Converged after 9 iterations.

Dipole moment: (-0.392835, -5.038660, -0.538566) |e|*Ang

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

Kinetic:       -458.776160
Potential:     +337.483391
External:        +0.000000
XC:             -31.220921
Entropy (-ST):   -0.368512
Local:           +6.839950
--------------------------
Free energy:   -146.042252
Extrapolated:  -145.857996

Fermi level: -5.22181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78962    0.22146
  0   207     -5.64906    0.21917
  0   208     -5.53996    0.21336
  0   209     -5.36339    0.17882

  1   206     -5.54271    0.42719
  1   207     -5.29186    0.29703
  1   208     -5.18078    0.17727
  1   209     -5.02420    0.05411



Forces in eV/Ang:
  0 Cu    0.01332    0.00823    0.07948
  1 Cu   -0.00978   -0.03781   -0.16731
  2 Cu    0.00019    0.00425    0.01371
  3 Cu   -0.05855   -0.03552   -0.07306
  4 Cu   -0.06317    0.08567   -0.01401
  5 Cu    0.05127   -0.06142   -0.11352
  6 Cu    0.00539   -0.00119    0.00214
  7 Cu   -0.02532    0.00212    0.00848
  8 Cu    0.05937   -0.09009    0.00370
  9 Cu   -0.12857    0.09332   -0.07878
 10 Cu    0.00199    0.00634   -0.00921
 11 Cu    0.00520   -0.02276    0.00493
 12 Cu    0.07923   -0.00380    0.02319
 13 Cu   -0.00198    0.11510    0.02369
 14 Cu   -0.00649    0.00112    0.01017
 15 Cu    0.06082   -0.02581   -0.07086
 16 Cu    0.03883    0.05367    0.04193
 17 Cu    0.03877   -0.01689    0.05735
 18 Cu   -0.00111    0.00441   -0.00454
 19 Cu   -0.01258    0.03327   -0.11746
 20 Cu    0.00723    0.01594    0.05339
 21 Cu    0.09895    0.06160   -0.09040
 22 Cu    0.00567   -0.00980    0.00807
 23 Cu   -0.01958    0.00748   -0.00769
 24 Cu   -0.09061   -0.01201    0.01153
 25 Cu    0.02086   -0.03563   -0.03062
 26 Cu    0.01329   -0.01115   -0.01668
 27 Cu   -0.02570    0.03000    0.00747
 28 Cu    0.02712   -0.00166    0.06774
 29 Cu   -0.04873   -0.00304   -0.00756
 30 Cu   -0.00767    0.00116    0.01700
 31 Cu   -0.18204    0.17258    0.11135
 32 Cu   -0.06075   -0.05864    0.06030
 33 Cu    0.00226    0.08075   -0.12352
 34 Cu   -0.00885   -0.01640    0.00264
 35 Cu   -0.03316    0.01906    0.06574
 36 N    -0.07665    0.30934    0.04445
 37 O     0.14242    0.20483   -0.00995
 38 C     0.06632    0.30602   -0.00864
 39 N    -0.02973    0.05718   -0.02979

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.812493    3.111049   17.997999    ( 0.0000,  0.0000,  0.0000)
  37 O      2.261078    1.762006   19.905460    ( 0.0000,  0.0000,  0.0000)
  38 C      2.536178    2.435714   18.969157    ( 0.0000,  0.0000,  0.0000)
  39 N      1.084011    0.609904   17.415067    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:53:34  -2.26   +inf  -146.033140    3      1      
iter:   2  23:54:59  -3.18  -2.50  -145.875462    2      1      
iter:   3  23:56:25  -3.55  -2.83  -145.842316    3      1      
iter:   4  23:57:51  -3.50  -3.03  -145.829617    3      1      
iter:   5  23:59:16  -3.84  -3.23  -145.829226    3      1      
iter:   6  00:00:41  -4.09  -3.23  -145.824139    3      1      
iter:   7  00:02:07  -4.28  -3.55  -145.823721    3      1      
iter:   8  00:03:33  -3.94  -3.61  -145.825890    2      1      
iter:   9  00:04:58  -4.82  -3.74  -145.825499    2      1      
iter:  10  00:06:24  -4.85  -3.81  -145.823131    2      1      
iter:  11  00:07:50  -4.75  -3.86  -145.822487    2      1      
iter:  12  00:09:16  -5.24  -3.96  -145.822453    2      1      
iter:  13  00:10:41  -5.62  -4.03  -145.822525    2      1      
iter:  14  00:12:07  -6.08  -4.07  -145.822541    2      1      
iter:  15  00:13:32  -5.72  -4.14  -145.822448    2      1      
iter:  16  00:14:58  -5.85  -4.28  -145.822514    2      1      
iter:  17  00:16:23  -5.79  -4.32  -145.822648    2      1      
iter:  18  00:17:49  -6.11  -4.32  -145.822642    2      1      
iter:  19  00:19:14  -5.74  -4.45  -145.822476    2      1      
iter:  20  00:20:40  -6.20  -4.68  -145.822465    2      1      
iter:  21  00:22:05  -7.05  -4.72  -145.822464    2      1      
iter:  22  00:23:31  -7.25  -4.89  -145.822477    2      1      
iter:  23  00:24:56  -7.88  -4.85  -145.822477    2      1      

Converged after 23 iterations.

Dipole moment: (-0.352137, -5.127364, -0.563885) |e|*Ang

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

Kinetic:       -456.239420
Potential:     +335.435597
External:        +0.000000
XC:             -31.705470
Entropy (-ST):   -0.366900
Local:           +6.870267
--------------------------
Free energy:   -146.005927
Extrapolated:  -145.822477

Fermi level: -5.24944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.82558    0.22153
  0   207     -5.67796    0.21920
  0   208     -5.56712    0.21332
  0   209     -5.39763    0.18108

  1   206     -5.57188    0.42744
  1   207     -5.31614    0.29370
  1   208     -5.21074    0.17975
  1   209     -5.05223    0.05430



Forces in eV/Ang:
  0 Cu    0.01324    0.00819    0.08104
  1 Cu   -0.00928   -0.03723   -0.16718
  2 Cu   -0.00091    0.00310    0.01084
  3 Cu   -0.51546   -0.28468   -0.42907
  4 Cu   -0.06344    0.08603   -0.01277
  5 Cu    0.05251   -0.06134   -0.11152
  6 Cu    0.00457   -0.00090   -0.00063
  7 Cu   -0.02582    0.00514    0.01362
  8 Cu    0.05998   -0.09039    0.00372
  9 Cu   -0.12761    0.09409   -0.07672
 10 Cu    0.00186    0.00754   -0.01287
 11 Cu    0.00454   -0.02694    0.00710
 12 Cu    0.07975   -0.00463    0.02317
 13 Cu   -0.00219    0.11557    0.02480
 14 Cu   -0.00455    0.00372    0.01057
 15 Cu   -0.02220    0.01912   -0.02801
 16 Cu    0.03868    0.05435    0.04203
 17 Cu    0.03923   -0.01699    0.05796
 18 Cu    0.00248    0.00419   -0.00367
 19 Cu   -0.00437    0.01819   -0.11045
 20 Cu    0.00717    0.01631    0.05373
 21 Cu    0.09836    0.06084   -0.08933
 22 Cu    0.00577   -0.00808    0.00986
 23 Cu   -0.01897    0.00873   -0.00596
 24 Cu   -0.09117   -0.01211    0.01252
 25 Cu    0.02078   -0.03516   -0.02988
 26 Cu    0.01158   -0.01115   -0.01878
 27 Cu   -0.03567    0.02892    0.00815
 28 Cu    0.02727   -0.00144    0.06805
 29 Cu   -0.04949   -0.00373   -0.00578
 30 Cu   -0.01040   -0.00164    0.01737
 31 Cu   -0.19891    0.18057    0.11262
 32 Cu   -0.06082   -0.05922    0.06023
 33 Cu    0.00256    0.07997   -0.12237
 34 Cu   -0.01279   -0.01921   -0.00566
 35 Cu   -0.02251   -0.03057    0.11014
 36 N     0.39425    1.25114   -1.16742
 37 O     0.10520    0.27262    0.03592
 38 C    -0.23509   -0.56808    1.01324
 39 N     1.04585    0.44440    0.30166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823703    3.119563   17.984583    ( 0.0000,  0.0000,  0.0000)
  37 O      2.251119    1.765119   19.902488    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535178    2.424555   18.961304    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117924    0.622875   17.430371    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:33:53  -2.23   +inf  -146.028612    3      1      
iter:   2  00:35:19  -3.17  -2.53  -145.905447    3      1      
iter:   3  00:36:45  -3.55  -2.84  -145.880057    3      1      
iter:   4  00:38:10  -3.55  -3.04  -145.865632    3      1      
iter:   5  00:39:36  -3.62  -3.21  -145.866974    3      1      
iter:   6  00:41:01  -4.09  -3.23  -145.859764    3      1      
iter:   7  00:42:27  -4.73  -3.50  -145.859841    2      1      
iter:   8  00:43:52  -4.39  -3.55  -145.859160    3      1      
iter:   9  00:45:17  -4.10  -3.62  -145.861440    2      1      
iter:  10  00:46:43  -4.91  -3.81  -145.859253    2      1      
iter:  11  00:48:08  -5.15  -3.81  -145.858521    2      1      
iter:  12  00:49:34  -4.69  -3.86  -145.858096    3      1      
iter:  13  00:51:00  -5.20  -4.06  -145.858225    2      1      
iter:  14  00:52:25  -5.79  -4.09  -145.858234    2      1      
iter:  15  00:53:51  -6.09  -4.10  -145.858224    2      1      
iter:  16  00:55:16  -6.52  -4.17  -145.858251    2      1      
iter:  17  00:56:41  -6.01  -4.24  -145.858171    2      1      
iter:  18  00:58:07  -6.43  -4.35  -145.858124    2      1      
iter:  19  00:59:32  -6.10  -4.45  -145.858011    2      1      
iter:  20  01:00:57  -5.90  -4.55  -145.857986    2      1      
iter:  21  01:02:23  -6.82  -4.70  -145.857983    2      1      
iter:  22  01:03:48  -7.39  -4.69  -145.857981    2      1      
iter:  23  01:05:13  -7.51  -4.69  -145.857986    2      1      

Converged after 23 iterations.

Dipole moment: (-0.396272, -5.032405, -0.537435) |e|*Ang

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

Kinetic:       -458.730668
Potential:     +337.466118
External:        +0.000000
XC:             -31.235318
Entropy (-ST):   -0.368562
Local:           +6.826163
--------------------------
Free energy:   -146.042267
Extrapolated:  -145.857986

Fermi level: -5.22085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.78862    0.22146
  0   207     -5.64808    0.21916
  0   208     -5.53925    0.21338
  0   209     -5.36255    0.17886

  1   206     -5.54181    0.42720
  1   207     -5.29073    0.29685
  1   208     -5.17988    0.17733
  1   209     -5.02341    0.05419



Forces in eV/Ang:
  0 Cu    0.01336    0.00827    0.07777
  1 Cu   -0.00964   -0.03793   -0.16811
  2 Cu    0.00100    0.00587    0.01229
  3 Cu   -0.05529   -0.03454   -0.06698
  4 Cu   -0.06313    0.08555   -0.01538
  5 Cu    0.05121   -0.06162   -0.11424
  6 Cu    0.00558   -0.00084    0.00402
  7 Cu   -0.02678    0.00386    0.00938
  8 Cu    0.05929   -0.09002    0.00233
  9 Cu   -0.12882    0.09350   -0.07954
 10 Cu    0.00400    0.00580   -0.00920
 11 Cu    0.00712   -0.02291    0.00552
 12 Cu    0.07924   -0.00373    0.02193
 13 Cu   -0.00226    0.11501    0.02289
 14 Cu   -0.00517    0.00176    0.01198
 15 Cu    0.06690   -0.03037   -0.07673
 16 Cu    0.03888    0.05359    0.04054
 17 Cu    0.03864   -0.01710    0.05651
 18 Cu   -0.00081    0.00448   -0.00320
 19 Cu   -0.01153    0.04343   -0.11998
 20 Cu    0.00716    0.01594    0.05236
 21 Cu    0.09894    0.06170   -0.09125
 22 Cu    0.00537   -0.00961    0.00962
 23 Cu   -0.01972    0.00957   -0.00686
 24 Cu   -0.09066   -0.01190    0.01006
 25 Cu    0.02102   -0.03565   -0.03142
 26 Cu    0.01183   -0.01068   -0.01576
 27 Cu   -0.03216    0.02986    0.00802
 28 Cu    0.02707   -0.00170    0.06630
 29 Cu   -0.04863   -0.00295   -0.00857
 30 Cu   -0.00790   -0.00020    0.01893
 31 Cu   -0.18299    0.16844    0.11286
 32 Cu   -0.06065   -0.05868    0.05881
 33 Cu    0.00244    0.08095   -0.12448
 34 Cu   -0.01052   -0.01778    0.00303
 35 Cu   -0.03754    0.01847    0.06372
 36 N    -0.08580    0.29653    0.07301
 37 O     0.13345    0.18131    0.03236
 38 C     0.08402    0.34473   -0.04687
 39 N    -0.05019    0.02479   -0.01592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.303035    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.022478    1.530890   14.231304    ( 0.0000,  0.0000,  0.0000)
   3 Cu    -0.189520   -0.065690   16.392070    ( 0.0000,  0.0000,  0.0000)
   4 Cu    -1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     0.000000    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
   6 Cu    -1.273820    3.791557   14.224226    ( 0.0000,  0.0000,  0.0000)
   7 Cu    -1.309749    2.307524   16.317662    ( 0.0000,  0.0000,  0.0000)
   8 Cu    -2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Cu    -1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  10 Cu    -2.615461    6.046173   14.272725    ( 0.0000,  0.0000,  0.0000)
  11 Cu    -2.523870    4.531755   16.312155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.606070    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     3.909105    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     2.603104    1.534897   14.286814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.606975   -0.006848   16.481037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     1.303035    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606070    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  18 Cu     1.336425    3.796386   14.281147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     1.219791    2.256163   16.438159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.000000    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Cu     1.303035    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  22 Cu    -0.020372    6.066707   14.235562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     0.032258    4.556134   16.312539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.212139    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.515174    0.752308   12.127847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     5.204830    1.548977   14.276460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     5.151428   -0.012712   16.326176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.909105    2.256923   10.000000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.212139    3.009230   12.127847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     3.911322    3.789987   14.265126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     4.008995    2.251534   16.419905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.606070    4.513845   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.909105    5.266153   12.127847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.614136    6.021812   14.276475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     2.586145    4.481542   16.490882    ( 0.0000,  0.0000,  0.0000)
  36 N      2.823424    3.119292   17.984858    ( 0.0000,  0.0000,  0.0000)
  37 O      2.250999    1.765147   19.902751    ( 0.0000,  0.0000,  0.0000)
  38 C      2.535074    2.424845   18.961447    ( 0.0000,  0.0000,  0.0000)
  39 N      1.117279    0.622507   17.430232    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:15:44  -5.08   +inf  -145.858525    2      1      
iter:   2  01:17:09  -6.27  -4.18  -145.858331    2      1      
iter:   3  01:18:35  -6.17  -4.30  -145.858104    2      1      
iter:   4  01:20:00  -5.90  -4.57  -145.858014    2      1      
iter:   5  01:21:26  -6.52  -4.82  -145.858006    2      1      
iter:   6  01:22:50  -6.62  -4.94  -145.857996    2      1      
iter:   7  01:24:14  -7.39  -5.10  -145.857999    2      1      
