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

User:   hao@node065.cluster
Date:   Fri Jun  4 23:24:16 2021
Arch:   x86_64
Pid:    32666
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: 86.39 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      2.867554    2.895628   17.971578    ( 0.0000,  0.0000,  0.0000)
  37 O      2.155858    1.624615   19.900717    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493536    2.230208   18.943063    ( 0.0000,  0.0000,  0.0000)
  39 N      1.124831    0.578488   17.442481    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:26:28  +1.04   +inf  -179.015629    3      1      
iter:   2  23:28:08  -0.32  -1.21  -174.854454    35     1      
iter:   3  23:29:49  -0.83  -1.22  -158.729762    35     1      
iter:   4  23:31:30  -0.65  -1.34  -148.323361    34     1      
iter:   5  23:33:10  -1.66  -1.53  -150.080191    34     1      
iter:   6  23:34:51  -1.30  -1.52  -147.195716    4      1      
iter:   7  23:36:32  -1.21  -1.68  -146.502520    4      1      
iter:   8  23:38:12  -1.65  -1.88  -146.488611    33     1      
iter:   9  23:39:52  -1.83  -1.88  -146.340628    35     1      
iter:  10  23:41:33  -2.73  -2.13  -146.226003    3      1      
iter:  11  23:43:13  -1.65  -2.13  -146.041218    3      1      
iter:  12  23:44:54  -2.63  -2.31  -145.857692    3      1      
iter:  13  23:46:35  -2.45  -2.47  -146.139611    3      1      
iter:  14  23:48:16  -3.18  -2.51  -146.131122    3      1      
iter:  15  23:49:57  -3.45  -2.49  -146.210614    3      1      
iter:  16  23:51:37  -3.70  -2.51  -146.097512    3      1      
iter:  17  23:53:17  -2.74  -2.54  -145.818720    3      1      
iter:  18  23:54:58  -3.33  -2.61  -145.798490    3      1      
iter:  19  23:56:39  -2.72  -2.66  -145.707529    3      1      
iter:  20  23:58:19  -3.01  -2.82  -145.699059    3      1      
iter:  21  00:00:00  -3.24  -2.89  -145.688575    3      1      
iter:  22  00:01:40  -3.51  -3.00  -145.698542    3      1      
iter:  23  00:03:20  -4.44  -3.04  -145.690041    2      1      
iter:  24  00:05:00  -5.28  -3.05  -145.690729    2      1      
iter:  25  00:06:41  -5.07  -3.05  -145.692975    2      1      
iter:  26  00:08:21  -5.33  -3.05  -145.691583    2      1      
iter:  27  00:10:02  -4.59  -3.03  -145.688030    2      1      
iter:  28  00:11:42  -3.74  -3.07  -145.685531    2      1      
iter:  29  00:13:22  -4.09  -3.15  -145.684411    3      1      
iter:  30  00:15:03  -4.97  -3.19  -145.684089    2      1      
iter:  31  00:16:43  -5.61  -3.22  -145.683793    2      1      
iter:  32  00:18:24  -4.62  -3.23  -145.685030    3      1      
iter:  33  00:20:05  -4.32  -3.27  -145.689166    3      1      
iter:  34  00:21:45  -5.48  -3.29  -145.687388    2      1      
iter:  35  00:23:24  -4.97  -3.29  -145.689844    2      1      
iter:  36  00:25:04  -5.31  -3.28  -145.688223    2      1      
iter:  37  00:26:42  -4.66  -3.30  -145.684924    3      1      
iter:  38  00:28:21  -4.99  -3.30  -145.684376    2      1      
iter:  39  00:30:00  -5.24  -3.32  -145.683979    2      1      
iter:  40  00:31:39  -4.58  -3.35  -145.683721    2      1      
iter:  41  00:33:18  -4.42  -3.45  -145.685697    2      1      
iter:  42  00:34:57  -5.64  -3.50  -145.684935    2      1      
iter:  43  00:36:35  -5.97  -3.50  -145.684540    2      1      
iter:  44  00:38:10  -4.50  -3.52  -145.683597    2      1      
iter:  45  00:39:47  -5.11  -3.64  -145.683546    2      1      
iter:  46  00:41:23  -5.40  -3.70  -145.683480    2      1      
iter:  47  00:42:59  -5.72  -3.77  -145.683492    2      1      
iter:  48  00:44:36  -6.16  -3.82  -145.683425    2      1      
iter:  49  00:46:12  -5.57  -3.82  -145.683422    2      1      
iter:  50  00:47:48  -6.60  -3.82  -145.683398    2      1      
iter:  51  00:49:24  -5.35  -3.85  -145.683565    2      1      
iter:  52  00:51:00  -5.65  -3.95  -145.683592    2      1      
iter:  53  00:52:37  -6.29  -4.18  -145.683490    2      1      
iter:  54  00:54:13  -6.41  -4.26  -145.683432    2      1      
iter:  55  00:55:49  -6.37  -4.28  -145.683416    2      1      
iter:  56  00:57:26  -6.87  -4.40  -145.683432    2      1      
iter:  57  00:59:02  -6.44  -4.50  -145.683430    2      1      
iter:  58  01:00:38  -6.90  -4.82  -145.683422    2      1      
iter:  59  01:02:06  -6.65  -4.88  -145.683407    2      1      
iter:  60  01:03:41  -7.23  -4.99  -145.683407    2      1      
iter:  61  01:05:17  -7.45  -4.99  -145.683396    2      1      

Converged after 61 iterations.

Dipole moment: (-0.126931, -5.496536, -0.533313) |e|*Ang

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

Kinetic:       -458.122383
Potential:     +337.002427
External:        +0.000000
XC:             -31.251986
Entropy (-ST):   -0.367099
Local:           +6.872096
--------------------------
Free energy:   -145.866946
Extrapolated:  -145.683396

Fermi level: -5.21665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75976    0.22125
  0   207     -5.64213    0.21911
  0   208     -5.52653    0.21263
  0   209     -5.35143    0.17639

  1   206     -5.53844    0.42733
  1   207     -5.29695    0.30694
  1   208     -5.16849    0.16972
  1   209     -5.01307    0.05133



Forces in eV/Ang:
  0 Cu    0.01351    0.00627    0.07953
  1 Cu   -0.00873   -0.03598   -0.16727
  2 Cu    0.00062    0.00130    0.02433
  3 Cu   -0.12392   -0.04785   -0.08001
  4 Cu   -0.06118    0.08555   -0.01784
  5 Cu    0.04998   -0.06515   -0.11452
  6 Cu    0.00203   -0.00234   -0.00303
  7 Cu   -0.00945    0.01203   -0.00930
  8 Cu    0.05949   -0.08684    0.00447
  9 Cu   -0.12906    0.09434   -0.07833
 10 Cu    0.01073    0.01276   -0.01146
 11 Cu   -0.01877   -0.00545    0.02554
 12 Cu    0.07850   -0.00395    0.02429
 13 Cu   -0.00147    0.11488    0.01472
 14 Cu   -0.00295   -0.00655   -0.00174
 15 Cu    0.19021   -0.13806   -0.18415
 16 Cu    0.03875    0.05608    0.03615
 17 Cu    0.03878   -0.01472    0.05683
 18 Cu    0.00004   -0.00551    0.00396
 19 Cu   -0.01373   -0.12887    0.02477
 20 Cu    0.00651    0.01343    0.04957
 21 Cu    0.09925    0.06051   -0.08187
 22 Cu    0.00294    0.00341    0.00708
 23 Cu    0.00973   -0.00691    0.01145
 24 Cu   -0.09000   -0.01117    0.01251
 25 Cu    0.01851   -0.02990   -0.03631
 26 Cu    0.00883   -0.01205   -0.00492
 27 Cu   -0.00787   -0.00748    0.00659
 28 Cu    0.02532   -0.00292    0.06493
 29 Cu   -0.04861   -0.00571   -0.01325
 30 Cu   -0.00381   -0.00556    0.02481
 31 Cu   -0.05125    0.07941    0.00431
 32 Cu   -0.06083   -0.05813    0.05901
 33 Cu    0.00180    0.07712   -0.12004
 34 Cu   -0.00891    0.00695   -0.02223
 35 Cu   -0.01035   -0.14859    0.14061
 36 N     0.25859    0.49190    0.08160
 37 O     0.25805    0.33668    0.04129
 38 C     0.28234    0.49591    0.03260
 39 N    -0.15518    0.49530   -0.15073

System 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      2.867856    2.895308   17.971546    ( 0.0000,  0.0000,  0.0000)
  37 O      2.156105    1.624405   19.901424    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494085    2.230640   18.942645    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125294    0.578195   17.442332    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:09:42  -5.06   +inf  -145.683590    3      1      
iter:   2  01:11:23  -6.01  -4.08  -145.683617    2      1      
iter:   3  01:13:03  -6.43  -4.23  -145.683611    2      1      
iter:   4  01:14:45  -5.71  -4.28  -145.683430    3      1      
iter:   5  01:16:26  -6.61  -4.63  -145.683432    2      1      
iter:   6  01:18:07  -6.48  -4.61  -145.683416    2      1      
iter:   7  01:19:48  -6.35  -4.61  -145.683424    2      1      
iter:   8  01:21:30  -7.15  -4.49  -145.683427    2      1      
iter:   9  01:23:11  -7.32  -4.50  -145.683427    2      1      
iter:  10  01:24:51  -6.75  -4.74  -145.683424    2      1      
iter:  11  01:26:33  -7.65  -4.93  -145.683415    2      1      

Converged after 11 iterations.

Dipole moment: (-0.124990, -5.498349, -0.536201) |e|*Ang

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

Kinetic:       -458.261454
Potential:     +337.132663
External:        +0.000000
XC:             -31.241304
Entropy (-ST):   -0.367073
Local:           +6.870215
--------------------------
Free energy:   -145.866952
Extrapolated:  -145.683415

Fermi level: -5.21930

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76259    0.22126
  0   207     -5.64485    0.21911
  0   208     -5.52925    0.21264
  0   209     -5.35440    0.17651

  1   206     -5.54122    0.42736
  1   207     -5.29958    0.30692
  1   208     -5.17106    0.16964
  1   209     -5.01573    0.05134



Forces in eV/Ang:
  0 Cu    0.01353    0.00634    0.08111
  1 Cu   -0.00864   -0.03593   -0.16600
  2 Cu    0.00095    0.00095    0.02396
  3 Cu   -0.12251   -0.04629   -0.07689
  4 Cu   -0.06127    0.08562   -0.01639
  5 Cu    0.05001   -0.06530   -0.11368
  6 Cu    0.00169   -0.00230   -0.00340
  7 Cu   -0.00902    0.01252   -0.01029
  8 Cu    0.05951   -0.08698    0.00582
  9 Cu   -0.12922    0.09439   -0.07754
 10 Cu    0.01055    0.01278   -0.01185
 11 Cu   -0.01871   -0.00607    0.02380
 12 Cu    0.07848   -0.00397    0.02589
 13 Cu   -0.00161    0.11504    0.01564
 14 Cu   -0.00297   -0.00651   -0.00193
 15 Cu    0.19419   -0.14023   -0.18615
 16 Cu    0.03868    0.05605    0.03784
 17 Cu    0.03880   -0.01488    0.05786
 18 Cu    0.00032   -0.00654    0.00468
 19 Cu   -0.01651   -0.13045    0.02411
 20 Cu    0.00659    0.01340    0.05088
 21 Cu    0.09933    0.06047   -0.08092
 22 Cu    0.00189    0.00377    0.00672
 23 Cu    0.00979   -0.00760    0.01095
 24 Cu   -0.08998   -0.01121    0.01385
 25 Cu    0.01856   -0.02979   -0.03552
 26 Cu    0.00847   -0.01152   -0.00468
 27 Cu   -0.00752   -0.00768    0.00541
 28 Cu    0.02539   -0.00278    0.06644
 29 Cu   -0.04869   -0.00570   -0.01229
 30 Cu   -0.00376   -0.00566    0.02504
 31 Cu   -0.04913    0.08045   -0.00105
 32 Cu   -0.06089   -0.05810    0.06038
 33 Cu    0.00192    0.07711   -0.11929
 34 Cu   -0.00771    0.00721   -0.02171
 35 Cu   -0.00993   -0.14783    0.13798
 36 N     0.26660    0.52530    0.04583
 37 O     0.28581    0.39620   -0.05405
 38 C     0.23819    0.42155    0.15262
 39 N    -0.16725    0.49814   -0.14991

System 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      2.868282    2.895229   17.971136    ( 0.0000,  0.0000,  0.0000)
  37 O      2.156647    1.624694   19.901352    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494286    2.230382   18.943319    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125771    0.577838   17.442150    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:36:55  -5.11   +inf  -145.683684    2      1      
iter:   2  01:38:36  -6.06  -4.32  -145.683648    2      1      
iter:   3  01:40:17  -5.65  -4.34  -145.683470    2      1      
iter:   4  01:41:58  -6.88  -4.61  -145.683512    2      1      
iter:   5  01:43:39  -7.08  -4.66  -145.683512    2      1      
iter:   6  01:45:21  -6.73  -4.71  -145.683483    2      1      
iter:   7  01:47:02  -6.98  -4.84  -145.683476    2      1      
iter:   8  01:48:43  -7.06  -4.82  -145.683468    2      1      
iter:   9  01:50:24  -7.37  -5.09  -145.683474    2      1      
iter:  10  01:52:05  -7.42  -5.15  -145.683478    2      1      

Converged after 10 iterations.

Dipole moment: (-0.122731, -5.503056, -0.533437) |e|*Ang

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

Kinetic:       -458.383120
Potential:     +337.237347
External:        +0.000000
XC:             -31.230296
Entropy (-ST):   -0.367074
Local:           +6.876128
--------------------------
Free energy:   -145.867015
Extrapolated:  -145.683478

Fermi level: -5.21638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75944    0.22125
  0   207     -5.64199    0.21912
  0   208     -5.52638    0.21264
  0   209     -5.35116    0.17639

  1   206     -5.53829    0.42735
  1   207     -5.29676    0.30701
  1   208     -5.16806    0.16955
  1   209     -5.01275    0.05131



Forces in eV/Ang:
  0 Cu    0.01365    0.00632    0.08055
  1 Cu   -0.00859   -0.03596   -0.16615
  2 Cu    0.00097    0.00111    0.02440
  3 Cu   -0.12254   -0.04512   -0.07649
  4 Cu   -0.06120    0.08567   -0.01696
  5 Cu    0.05006   -0.06545   -0.11388
  6 Cu    0.00161   -0.00226   -0.00278
  7 Cu   -0.00914    0.01254   -0.01037
  8 Cu    0.05954   -0.08687    0.00539
  9 Cu   -0.12937    0.09453   -0.07766
 10 Cu    0.01057    0.01256   -0.01184
 11 Cu   -0.01706   -0.00592    0.02321
 12 Cu    0.07837   -0.00393    0.02530
 13 Cu   -0.00183    0.11505    0.01545
 14 Cu   -0.00273   -0.00659   -0.00248
 15 Cu    0.19974   -0.14279   -0.19112
 16 Cu    0.03875    0.05600    0.03722
 17 Cu    0.03882   -0.01492    0.05780
 18 Cu    0.00020   -0.00640    0.00466
 19 Cu   -0.01663   -0.13085    0.02579
 20 Cu    0.00642    0.01333    0.05034
 21 Cu    0.09938    0.06045   -0.08127
 22 Cu    0.00210    0.00381    0.00749
 23 Cu    0.00970   -0.00739    0.01161
 24 Cu   -0.08999   -0.01112    0.01337
 25 Cu    0.01872   -0.02982   -0.03578
 26 Cu    0.00832   -0.01154   -0.00402
 27 Cu   -0.00712   -0.00790    0.00601
 28 Cu    0.02528   -0.00283    0.06595
 29 Cu   -0.04882   -0.00563   -0.01258
 30 Cu   -0.00356   -0.00553    0.02475
 31 Cu   -0.04662    0.07683   -0.00059
 32 Cu   -0.06079   -0.05817    0.05993
 33 Cu    0.00199    0.07712   -0.11931
 34 Cu   -0.00790    0.00708   -0.02106
 35 Cu   -0.01177   -0.14510    0.13870
 36 N     0.24207    0.49035    0.11503
 37 O     0.26211    0.35589    0.01059
 38 C     0.27591    0.48495    0.04209
 39 N    -0.17918    0.49962   -0.14214

System 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      2.868441    2.894960   17.971335    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157047    1.624846   19.901465    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494640    2.230399   18.943398    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126057    0.577535   17.442031    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:01:30  -5.71   +inf  -145.683586    2      1      
iter:   2  02:03:03  -6.66  -4.49  -145.683532    2      1      
iter:   3  02:04:44  -7.10  -4.60  -145.683487    2      1      
iter:   4  02:06:25  -6.99  -4.80  -145.683497    2      1      
iter:   5  02:08:06  -7.42  -4.86  -145.683497    2      1      

Converged after 5 iterations.

Dipole moment: (-0.121471, -5.506253, -0.534400) |e|*Ang

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

Kinetic:       -458.294975
Potential:     +337.159950
External:        +0.000000
XC:             -31.243683
Entropy (-ST):   -0.367062
Local:           +6.878742
--------------------------
Free energy:   -145.867028
Extrapolated:  -145.683497

Fermi level: -5.21687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75984    0.22125
  0   207     -5.64246    0.21912
  0   208     -5.52682    0.21264
  0   209     -5.35153    0.17635

  1   206     -5.53875    0.42735
  1   207     -5.29735    0.30711
  1   208     -5.16851    0.16951
  1   209     -5.01319    0.05129



Forces in eV/Ang:
  0 Cu    0.01367    0.00634    0.08233
  1 Cu   -0.00871   -0.03580   -0.16507
  2 Cu    0.00083    0.00128    0.02432
  3 Cu   -0.12046   -0.04762   -0.07920
  4 Cu   -0.06127    0.08569   -0.01516
  5 Cu    0.05016   -0.06542   -0.11269
  6 Cu    0.00197   -0.00271   -0.00271
  7 Cu   -0.01140    0.01354   -0.01368
  8 Cu    0.05954   -0.08694    0.00718
  9 Cu   -0.12924    0.09442   -0.07682
 10 Cu    0.01032    0.01285   -0.01094
 11 Cu   -0.01839   -0.00462    0.02348
 12 Cu    0.07842   -0.00391    0.02707
 13 Cu   -0.00170    0.11504    0.01643
 14 Cu   -0.00308   -0.00610   -0.00160
 15 Cu    0.20044   -0.14346   -0.19161
 16 Cu    0.03875    0.05600    0.03896
 17 Cu    0.03868   -0.01479    0.05889
 18 Cu    0.00033   -0.00633    0.00535
 19 Cu   -0.01325   -0.13246    0.02164
 20 Cu    0.00646    0.01338    0.05213
 21 Cu    0.09945    0.06037   -0.08007
 22 Cu    0.00288    0.00342    0.00726
 23 Cu    0.00953   -0.00675    0.00838
 24 Cu   -0.09006   -0.01111    0.01516
 25 Cu    0.01872   -0.02986   -0.03478
 26 Cu    0.00871   -0.01160   -0.00403
 27 Cu   -0.00755   -0.00780    0.00400
 28 Cu    0.02534   -0.00283    0.06769
 29 Cu   -0.04882   -0.00570   -0.01150
 30 Cu   -0.00409   -0.00563    0.02549
 31 Cu   -0.04771    0.07794    0.00080
 32 Cu   -0.06082   -0.05818    0.06171
 33 Cu    0.00179    0.07713   -0.11822
 34 Cu   -0.00823    0.00700   -0.02082
 35 Cu   -0.00961   -0.14613    0.13575
 36 N     0.26369    0.49350    0.10439
 37 O     0.27658    0.35742    0.01885
 38 C     0.29339    0.48104    0.05545
 39 N    -0.16912    0.48486   -0.14845

System 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      2.869301    2.894178   17.971748    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158427    1.625198   19.902055    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496046    2.230410   18.943721    ( 0.0000,  0.0000,  0.0000)
  39 N      1.127111    0.576329   17.441548    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:20:29  -4.66   +inf  -145.683864    3      1      
iter:   2  02:22:10  -5.68  -3.88  -145.683738    2      1      
iter:   3  02:23:51  -5.55  -4.00  -145.683560    2      1      
iter:   4  02:25:33  -6.67  -4.41  -145.683497    2      1      
iter:   5  02:27:14  -7.35  -4.60  -145.683499    2      1      
iter:   6  02:28:55  -6.17  -4.59  -145.683520    2      1      
iter:   7  02:30:36  -6.77  -4.84  -145.683531    2      1      
iter:   8  02:32:18  -7.57  -4.85  -145.683523    2      1      

Converged after 8 iterations.

Dipole moment: (-0.114024, -5.518059, -0.534716) |e|*Ang

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

Kinetic:       -458.214186
Potential:     +337.095064
External:        +0.000000
XC:             -31.259715
Entropy (-ST):   -0.366995
Local:           +6.878813
--------------------------
Free energy:   -145.867020
Extrapolated:  -145.683523

Fermi level: -5.21773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76085    0.22125
  0   207     -5.64350    0.21912
  0   208     -5.52788    0.21266
  0   209     -5.35270    0.17646

  1   206     -5.53983    0.42739
  1   207     -5.29823    0.30713
  1   208     -5.16915    0.16928
  1   209     -5.01405    0.05128



Forces in eV/Ang:
  0 Cu    0.01377    0.00634    0.08145
  1 Cu   -0.00859   -0.03583   -0.16592
  2 Cu    0.00051    0.00169    0.02533
  3 Cu   -0.12307   -0.04135   -0.07626
  4 Cu   -0.06118    0.08580   -0.01624
  5 Cu    0.05018   -0.06554   -0.11334
  6 Cu    0.00244   -0.00330   -0.00296
  7 Cu   -0.00584    0.01216   -0.01386
  8 Cu    0.05959   -0.08690    0.00610
  9 Cu   -0.12948    0.09452   -0.07747
 10 Cu    0.00950    0.01273   -0.01329
 11 Cu   -0.01776   -0.00602    0.02063
 12 Cu    0.07827   -0.00387    0.02610
 13 Cu   -0.00188    0.11518    0.01561
 14 Cu   -0.00355   -0.00512   -0.00300
 15 Cu    0.21272   -0.14835   -0.20299
 16 Cu    0.03877    0.05599    0.03808
 17 Cu    0.03862   -0.01498    0.05819
 18 Cu    0.00022   -0.00707    0.00667
 19 Cu   -0.01797   -0.13455    0.02720
 20 Cu    0.00635    0.01321    0.05114
 21 Cu    0.09945    0.06028   -0.08066
 22 Cu    0.00355    0.00297    0.00655
 23 Cu    0.01334   -0.01130    0.00902
 24 Cu   -0.08998   -0.01106    0.01409
 25 Cu    0.01877   -0.02966   -0.03516
 26 Cu    0.00920   -0.01141   -0.00336
 27 Cu   -0.00312   -0.01007    0.00224
 28 Cu    0.02521   -0.00274    0.06659
 29 Cu   -0.04870   -0.00565   -0.01235
 30 Cu   -0.00444   -0.00572    0.02502
 31 Cu   -0.04742    0.08010   -0.00463
 32 Cu   -0.06078   -0.05827    0.06086
 33 Cu    0.00208    0.07719   -0.11899
 34 Cu   -0.00804    0.00726   -0.02027
 35 Cu   -0.01298   -0.14702    0.13535
 36 N     0.26590    0.52778    0.06948
 37 O     0.27016    0.35620    0.02052
 38 C     0.27282    0.45641    0.09482
 39 N    -0.19279    0.50222   -0.13424

System 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      2.869520    2.894141   17.971725    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158731    1.625172   19.902368    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496368    2.230263   18.943928    ( 0.0000,  0.0000,  0.0000)
  39 N      1.127242    0.576072   17.441492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:44:22  -5.02   +inf  -145.683729    2      1      
iter:   2  02:46:04  -6.25  -4.28  -145.683676    2      1      
iter:   3  02:47:45  -6.99  -4.39  -145.683640    2      1      
iter:   4  02:49:26  -5.31  -4.43  -145.683506    2      1      
iter:   5  02:51:07  -6.62  -5.00  -145.683498    2      1      
iter:   6  02:52:46  -7.11  -5.10  -145.683496    2      1      
iter:   7  02:54:21  -7.28  -5.26  -145.683494    2      1      
iter:   8  02:56:02  -8.27  -5.41  -145.683493    2      1      

Converged after 8 iterations.

Dipole moment: (-0.112357, -5.520947, -0.534530) |e|*Ang

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

Kinetic:       -458.274732
Potential:     +337.153535
External:        +0.000000
XC:             -31.250155
Entropy (-ST):   -0.367021
Local:           +6.871370
--------------------------
Free energy:   -145.867003
Extrapolated:  -145.683493

Fermi level: -5.21769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76085    0.22125
  0   207     -5.64356    0.21912
  0   208     -5.52781    0.21265
  0   209     -5.35260    0.17644

  1   206     -5.53985    0.42740
  1   207     -5.29813    0.30708
  1   208     -5.16907    0.16924
  1   209     -5.01402    0.05129



Forces in eV/Ang:
  0 Cu    0.01366    0.00629    0.08053
  1 Cu   -0.00845   -0.03599   -0.16636
  2 Cu    0.00071    0.00096    0.02430
  3 Cu   -0.12223   -0.04402   -0.07634
  4 Cu   -0.06128    0.08572   -0.01709
  5 Cu    0.05007   -0.06535   -0.11400
  6 Cu    0.00205   -0.00248   -0.00296
  7 Cu   -0.01005    0.01286   -0.01110
  8 Cu    0.05952   -0.08693    0.00523
  9 Cu   -0.12928    0.09460   -0.07797
 10 Cu    0.01065    0.01290   -0.01175
 11 Cu   -0.01770   -0.00530    0.02460
 12 Cu    0.07845   -0.00395    0.02527
 13 Cu   -0.00177    0.11501    0.01513
 14 Cu   -0.00295   -0.00676   -0.00203
 15 Cu    0.21656   -0.14934   -0.20054
 16 Cu    0.03878    0.05604    0.03716
 17 Cu    0.03875   -0.01494    0.05753
 18 Cu   -0.00008   -0.00638    0.00516
 19 Cu   -0.01545   -0.13698    0.02732
 20 Cu    0.00647    0.01339    0.05021
 21 Cu    0.09933    0.06049   -0.08127
 22 Cu    0.00246    0.00369    0.00726
 23 Cu    0.01018   -0.00731    0.01117
 24 Cu   -0.09006   -0.01114    0.01326
 25 Cu    0.01854   -0.02979   -0.03591
 26 Cu    0.00867   -0.01188   -0.00391
 27 Cu   -0.00741   -0.00791    0.00601
 28 Cu    0.02532   -0.00277    0.06582
 29 Cu   -0.04877   -0.00571   -0.01290
 30 Cu   -0.00375   -0.00559    0.02480
 31 Cu   -0.04573    0.07772   -0.00220
 32 Cu   -0.06082   -0.05818    0.05981
 33 Cu    0.00195    0.07718   -0.11953
 34 Cu   -0.00825    0.00761   -0.02097
 35 Cu   -0.01040   -0.14738    0.13811
 36 N     0.25683    0.53511    0.06129
 37 O     0.26078    0.35809    0.00636
 38 C     0.26558    0.45883    0.08410
 39 N    -0.20416    0.50983   -0.12607

System 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      2.869272    2.894604   17.971411    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158344    1.624860   19.902536    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496093    2.230015   18.943895    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126679    0.576387   17.441789    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:05:01  -5.32   +inf  -145.683467    3      1      
iter:   2  03:06:42  -6.21  -3.92  -145.683488    2      1      
iter:   3  03:08:22  -6.53  -4.24  -145.683559    2      1      
iter:   4  03:10:04  -6.40  -4.43  -145.683488    2      1      
iter:   5  03:11:44  -6.56  -4.65  -145.683479    2      1      
iter:   6  03:13:25  -6.93  -4.68  -145.683454    2      1      
iter:   7  03:15:05  -7.16  -5.00  -145.683462    2      1      
iter:   8  03:16:45  -7.31  -5.17  -145.683478    2      1      
iter:   9  03:18:25  -8.18  -5.28  -145.683478    2      1      

Converged after 9 iterations.

Dipole moment: (-0.114415, -5.517995, -0.534030) |e|*Ang

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

Kinetic:       -458.344132
Potential:     +337.208883
External:        +0.000000
XC:             -31.231980
Entropy (-ST):   -0.367010
Local:           +6.867256
--------------------------
Free energy:   -145.866983
Extrapolated:  -145.683478

Fermi level: -5.21693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75999    0.22125
  0   207     -5.64278    0.21912
  0   208     -5.52707    0.21266
  0   209     -5.35173    0.17640

  1   206     -5.53903    0.42738
  1   207     -5.29741    0.30711
  1   208     -5.16837    0.16930
  1   209     -5.01323    0.05127



Forces in eV/Ang:
  0 Cu    0.01322    0.00640    0.08127
  1 Cu   -0.00912   -0.03558   -0.16590
  2 Cu    0.00055    0.00054    0.02383
  3 Cu   -0.12186   -0.04526   -0.07794
  4 Cu   -0.06111    0.08557   -0.01631
  5 Cu    0.05025   -0.06542   -0.11369
  6 Cu    0.00169   -0.00278   -0.00342
  7 Cu   -0.01030    0.01225   -0.01178
  8 Cu    0.05953   -0.08706    0.00590
  9 Cu   -0.12894    0.09420   -0.07759
 10 Cu    0.00968    0.01294   -0.01164
 11 Cu   -0.01877   -0.00508    0.02402
 12 Cu    0.07858   -0.00396    0.02583
 13 Cu   -0.00121    0.11496    0.01539
 14 Cu   -0.00303   -0.00629   -0.00215
 15 Cu    0.20962   -0.14612   -0.19637
 16 Cu    0.03852    0.05633    0.03779
 17 Cu    0.03843   -0.01440    0.05794
 18 Cu    0.00054   -0.00616    0.00399
 19 Cu   -0.01450   -0.13682    0.02714
 20 Cu    0.00683    0.01322    0.05093
 21 Cu    0.09974    0.06034   -0.08106
 22 Cu    0.00284    0.00378    0.00694
 23 Cu    0.00998   -0.00724    0.01010
 24 Cu   -0.08975   -0.01134    0.01411
 25 Cu    0.01862   -0.02998   -0.03564
 26 Cu    0.00885   -0.01182   -0.00457
 27 Cu   -0.00684   -0.00729    0.00503
 28 Cu    0.02541   -0.00280    0.06645
 29 Cu   -0.04861   -0.00588   -0.01242
 30 Cu   -0.00405   -0.00526    0.02475
 31 Cu   -0.04618    0.07735   -0.00193
 32 Cu   -0.06117   -0.05798    0.06067
 33 Cu    0.00120    0.07723   -0.11897
 34 Cu   -0.00768    0.00739   -0.02174
 35 Cu   -0.00959   -0.14684    0.13755
 36 N     0.24197    0.50539    0.09744
 37 O     0.26112    0.36524   -0.01406
 38 C     0.26658    0.47345    0.06360
 39 N    -0.19727    0.51200   -0.13004

System 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      2.869233    2.894513   17.971527    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158448    1.624879   19.902465    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496223    2.229950   18.943889    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126602    0.576347   17.441836    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:23:54  -5.76   +inf  -145.683487    2      1      
iter:   2  03:25:34  -6.96  -4.42  -145.683438    2      1      
iter:   3  03:27:15  -7.17  -4.53  -145.683415    2      1      
iter:   4  03:28:56  -6.32  -4.67  -145.683450    2      1      
iter:   5  03:30:36  -6.96  -5.11  -145.683456    2      1      
iter:   6  03:32:17  -7.49  -5.20  -145.683456    2      1      

Converged after 6 iterations.

Dipole moment: (-0.114278, -5.518246, -0.534557) |e|*Ang

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

Kinetic:       -458.346990
Potential:     +337.205414
External:        +0.000000
XC:             -31.235039
Entropy (-ST):   -0.367018
Local:           +6.876668
--------------------------
Free energy:   -145.866965
Extrapolated:  -145.683456

Fermi level: -5.21772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76079    0.22125
  0   207     -5.64352    0.21912
  0   208     -5.52785    0.21265
  0   209     -5.35251    0.17639

  1   206     -5.53982    0.42738
  1   207     -5.29818    0.30708
  1   208     -5.16918    0.16932
  1   209     -5.01403    0.05128



Forces in eV/Ang:
  0 Cu    0.01332    0.00639    0.08072
  1 Cu   -0.00892   -0.03573   -0.16651
  2 Cu    0.00060    0.00095    0.02456
  3 Cu   -0.12286   -0.04514   -0.07820
  4 Cu   -0.06108    0.08561   -0.01689
  5 Cu    0.05019   -0.06544   -0.11414
  6 Cu    0.00177   -0.00275   -0.00290
  7 Cu   -0.00933    0.01242   -0.01279
  8 Cu    0.05954   -0.08696    0.00546
  9 Cu   -0.12910    0.09438   -0.07793
 10 Cu    0.00998    0.01282   -0.01181
 11 Cu   -0.01820   -0.00505    0.02298
 12 Cu    0.07852   -0.00396    0.02537
 13 Cu   -0.00141    0.11500    0.01498
 14 Cu   -0.00286   -0.00627   -0.00240
 15 Cu    0.20808   -0.14658   -0.19695
 16 Cu    0.03862    0.05625    0.03727
 17 Cu    0.03858   -0.01461    0.05749
 18 Cu    0.00043   -0.00626    0.00506
 19 Cu   -0.01509   -0.13633    0.02737
 20 Cu    0.00665    0.01324    0.05042
 21 Cu    0.09965    0.06038   -0.08148
 22 Cu    0.00287    0.00377    0.00718
 23 Cu    0.01031   -0.00769    0.00932
 24 Cu   -0.08981   -0.01125    0.01357
 25 Cu    0.01861   -0.02989   -0.03598
 26 Cu    0.00862   -0.01171   -0.00375
 27 Cu   -0.00605   -0.00824    0.00392
 28 Cu    0.02526   -0.00278    0.06602
 29 Cu   -0.04870   -0.00581   -0.01299
 30 Cu   -0.00400   -0.00555    0.02499
 31 Cu   -0.04678    0.07795   -0.00130
 32 Cu   -0.06102   -0.05810    0.06014
 33 Cu    0.00147    0.07724   -0.11955
 34 Cu   -0.00804    0.00725   -0.02104
 35 Cu   -0.01061   -0.14628    0.13693
 36 N     0.25105    0.50497    0.10026
 37 O     0.26713    0.36527   -0.01294
 38 C     0.27022    0.47046    0.07274
 39 N    -0.19075    0.50703   -0.13423

System 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      2.869589    2.893912   17.972044    ( 0.0000,  0.0000,  0.0000)
  37 O      2.159368    1.625115   19.902373    ( 0.0000,  0.0000,  0.0000)
  38 C      2.497119    2.229721   18.944195    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126919    0.575721   17.441700    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:19  -5.00   +inf  -145.684091    3      1      
iter:   2  03:44:59  -5.90  -3.83  -145.683511    2      1      
iter:   3  03:46:39  -6.34  -4.16  -145.683339    2      1      
iter:   4  03:48:20  -5.96  -4.36  -145.683424    3      1      
iter:   5  03:50:00  -6.46  -4.52  -145.683418    2      1      
iter:   6  03:51:40  -6.68  -4.55  -145.683391    2      1      
iter:   7  03:53:20  -6.96  -4.86  -145.683383    2      1      
iter:   8  03:54:54  -7.06  -4.99  -145.683355    2      1      
iter:   9  03:56:34  -7.76  -5.12  -145.683353    2      1      

Converged after 9 iterations.

Dipole moment: (-0.110312, -5.524768, -0.534597) |e|*Ang

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

Kinetic:       -458.279444
Potential:     +337.151961
External:        +0.000000
XC:             -31.255038
Entropy (-ST):   -0.367054
Local:           +6.882694
--------------------------
Free energy:   -145.866880
Extrapolated:  -145.683353

Fermi level: -5.21788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76114    0.22125
  0   207     -5.64388    0.21913
  0   208     -5.52788    0.21264
  0   209     -5.35255    0.17636

  1   206     -5.54000    0.42739
  1   207     -5.29832    0.30708
  1   208     -5.16932    0.16930
  1   209     -5.01419    0.05128



Forces in eV/Ang:
  0 Cu    0.01376    0.00623    0.07984
  1 Cu   -0.00818   -0.03610   -0.16696
  2 Cu    0.00042    0.00181    0.02516
  3 Cu   -0.12682   -0.04586   -0.07906
  4 Cu   -0.06132    0.08572   -0.01751
  5 Cu    0.04996   -0.06519   -0.11435
  6 Cu    0.00175   -0.00232   -0.00189
  7 Cu   -0.01016    0.01406   -0.01175
  8 Cu    0.05953   -0.08685    0.00493
  9 Cu   -0.12919    0.09468   -0.07821
 10 Cu    0.01177    0.01209   -0.01165
 11 Cu   -0.01674   -0.00632    0.02384
 12 Cu    0.07853   -0.00396    0.02485
 13 Cu   -0.00179    0.11497    0.01489
 14 Cu   -0.00168   -0.00658   -0.00127
 15 Cu    0.21439   -0.14908   -0.20044
 16 Cu    0.03893    0.05602    0.03658
 17 Cu    0.03893   -0.01495    0.05723
 18 Cu   -0.00018   -0.00610    0.00658
 19 Cu   -0.01469   -0.13670    0.02902
 20 Cu    0.00637    0.01351    0.04991
 21 Cu    0.09909    0.06058   -0.08160
 22 Cu    0.00245    0.00376    0.00817
 23 Cu    0.01001   -0.00762    0.01089
 24 Cu   -0.09022   -0.01107    0.01299
 25 Cu    0.01831   -0.02971   -0.03635
 26 Cu    0.00793   -0.01150   -0.00273
 27 Cu   -0.00783   -0.00842    0.00464
 28 Cu    0.02521   -0.00284    0.06557
 29 Cu   -0.04892   -0.00571   -0.01320
 30 Cu   -0.00340   -0.00655    0.02597
 31 Cu   -0.04719    0.07894   -0.00108
 32 Cu   -0.06076   -0.05828    0.05945
 33 Cu    0.00205    0.07699   -0.11996
 34 Cu   -0.00944    0.00726   -0.02045
 35 Cu   -0.01149   -0.14836    0.13784
 36 N     0.26581    0.53313    0.06153
 37 O     0.25483    0.34298    0.02710
 38 C     0.26968    0.47351    0.06833
 39 N    -0.18739    0.51139   -0.13286

System 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      2.869500    2.894157   17.971797    ( 0.0000,  0.0000,  0.0000)
  37 O      2.159062    1.624927   19.902497    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496888    2.229758   18.944052    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126782    0.575925   17.441774    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:04:05  -5.23   +inf  -145.683775    3      1      
iter:   2  04:05:45  -6.36  -4.01  -145.683719    2      1      
iter:   3  04:07:26  -6.68  -4.24  -145.683653    2      1      
iter:   4  04:09:06  -5.68  -4.36  -145.683382    2      1      
iter:   5  04:10:46  -6.50  -4.75  -145.683384    2      1      
iter:   6  04:12:26  -7.07  -4.81  -145.683389    2      1      
iter:   7  04:14:06  -7.43  -5.00  -145.683383    2      1      

Converged after 7 iterations.

Dipole moment: (-0.111312, -5.522965, -0.534236) |e|*Ang

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

Kinetic:       -458.340418
Potential:     +337.215325
External:        +0.000000
XC:             -31.240699
Entropy (-ST):   -0.367034
Local:           +6.865926
--------------------------
Free energy:   -145.866901
Extrapolated:  -145.683383

Fermi level: -5.21704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76025    0.22125
  0   207     -5.64300    0.21913
  0   208     -5.52696    0.21263
  0   209     -5.35172    0.17636

  1   206     -5.53912    0.42738
  1   207     -5.29752    0.30711
  1   208     -5.16850    0.16932
  1   209     -5.01335    0.05128



Forces in eV/Ang:
  0 Cu    0.01371    0.00625    0.08153
  1 Cu   -0.00841   -0.03602   -0.16558
  2 Cu    0.00039    0.00108    0.02356
  3 Cu   -0.12666   -0.04617   -0.07808
  4 Cu   -0.06136    0.08571   -0.01600
  5 Cu    0.05005   -0.06525   -0.11322
  6 Cu    0.00172   -0.00228   -0.00312
  7 Cu   -0.01069    0.01326   -0.00910
  8 Cu    0.05949   -0.08693    0.00628
  9 Cu   -0.12922    0.09459   -0.07723
 10 Cu    0.01102    0.01245   -0.01234
 11 Cu   -0.01747   -0.00641    0.02557
 12 Cu    0.07845   -0.00396    0.02630
 13 Cu   -0.00172    0.11492    0.01603
 14 Cu   -0.00228   -0.00675   -0.00224
 15 Cu    0.21474   -0.14798   -0.19708
 16 Cu    0.03877    0.05603    0.03811
 17 Cu    0.03879   -0.01486    0.05838
 18 Cu    0.00000   -0.00599    0.00462
 19 Cu   -0.01509   -0.13683    0.02946
 20 Cu    0.00652    0.01343    0.05128
 21 Cu    0.09926    0.06053   -0.08056
 22 Cu    0.00237    0.00376    0.00733
 23 Cu    0.00985   -0.00711    0.01287
 24 Cu   -0.09010   -0.01115    0.01433
 25 Cu    0.01845   -0.02984   -0.03536
 26 Cu    0.00837   -0.01177   -0.00432
 27 Cu   -0.00818   -0.00741    0.00758
 28 Cu    0.02542   -0.00282    0.06685
 29 Cu   -0.04883   -0.00569   -0.01195
 30 Cu   -0.00350   -0.00587    0.02476
 31 Cu   -0.04537    0.07763   -0.00174
 32 Cu   -0.06084   -0.05813    0.06080
 33 Cu    0.00193    0.07711   -0.11873
 34 Cu   -0.00859    0.00755   -0.02169
 35 Cu   -0.01046   -0.14742    0.13849
 36 N     0.24467    0.52747    0.06788
 37 O     0.24376    0.34613    0.01831
 38 C     0.25620    0.47762    0.06094
 39 N    -0.19315    0.52228   -0.12590

System 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      2.868941    2.894784   17.971231    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158031    1.624434   19.902714    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496037    2.229976   18.943577    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126312    0.576745   17.442095    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.81   +inf  -145.683887    3      1      
iter:   2  04:26:59  -5.71  -3.68  -145.683620    2      1      
iter:   3  04:28:39  -6.14  -4.02  -145.683645    2      1      
iter:   4  04:30:20  -5.46  -4.28  -145.683302    3      1      
iter:   5  04:32:01  -6.28  -4.54  -145.683316    2      1      
iter:   6  04:33:41  -6.44  -4.56  -145.683362    2      1      
iter:   7  04:35:21  -6.49  -4.74  -145.683376    2      1      
iter:   8  04:37:02  -6.94  -4.78  -145.683381    2      1      
iter:   9  04:38:42  -7.31  -4.98  -145.683387    2      1      
iter:  10  04:40:20  -7.36  -4.98  -145.683359    2      1      
iter:  11  04:41:55  -6.93  -5.07  -145.683338    2      1      
iter:  12  04:43:24  -7.80  -5.18  -145.683343    2      1      

Converged after 12 iterations.

Dipole moment: (-0.116142, -5.513964, -0.535217) |e|*Ang

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

Kinetic:       -458.422051
Potential:     +337.271466
External:        +0.000000
XC:             -31.216094
Entropy (-ST):   -0.367046
Local:           +6.866859
--------------------------
Free energy:   -145.866867
Extrapolated:  -145.683343

Fermi level: -5.21836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76154    0.22125
  0   207     -5.64419    0.21912
  0   208     -5.52836    0.21264
  0   209     -5.35316    0.17640

  1   206     -5.54041    0.42738
  1   207     -5.29876    0.30704
  1   208     -5.16992    0.16943
  1   209     -5.01469    0.05129



Forces in eV/Ang:
  0 Cu    0.01366    0.00629    0.08081
  1 Cu   -0.00842   -0.03604   -0.16627
  2 Cu    0.00048    0.00125    0.02438
  3 Cu   -0.12178   -0.04635   -0.07811
  4 Cu   -0.06128    0.08568   -0.01660
  5 Cu    0.04993   -0.06518   -0.11385
  6 Cu    0.00166   -0.00228   -0.00254
  7 Cu   -0.01083    0.01324   -0.01188
  8 Cu    0.05955   -0.08689    0.00571
  9 Cu   -0.12913    0.09449   -0.07773
 10 Cu    0.01117    0.01249   -0.01111
 11 Cu   -0.01780   -0.00524    0.02404
 12 Cu    0.07850   -0.00397    0.02566
 13 Cu   -0.00161    0.11492    0.01544
 14 Cu   -0.00229   -0.00687   -0.00161
 15 Cu    0.20446   -0.14454   -0.19276
 16 Cu    0.03879    0.05601    0.03748
 17 Cu    0.03890   -0.01485    0.05771
 18 Cu   -0.00013   -0.00593    0.00502
 19 Cu   -0.01484   -0.13592    0.02534
 20 Cu    0.00646    0.01346    0.05073
 21 Cu    0.09922    0.06060   -0.08113
 22 Cu    0.00230    0.00376    0.00772
 23 Cu    0.00931   -0.00677    0.00978
 24 Cu   -0.09012   -0.01115    0.01379
 25 Cu    0.01837   -0.02983   -0.03592
 26 Cu    0.00834   -0.01168   -0.00401
 27 Cu   -0.00815   -0.00742    0.00496
 28 Cu    0.02532   -0.00287    0.06633
 29 Cu   -0.04880   -0.00570   -0.01251
 30 Cu   -0.00339   -0.00587    0.02510
 31 Cu   -0.04605    0.07731   -0.00175
 32 Cu   -0.06083   -0.05815    0.06026
 33 Cu    0.00189    0.07705   -0.11942
 34 Cu   -0.00867    0.00739   -0.02108
 35 Cu   -0.01001   -0.14654    0.13666
 36 N     0.24872    0.50138    0.10213
 37 O     0.27953    0.39412   -0.05971
 38 C     0.25164    0.44871    0.11252
 39 N    -0.18182    0.50707   -0.13912

System 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      2.869209    2.894435   17.971512    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158650    1.624736   19.902453    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496469    2.229740   18.943991    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126587    0.576340   17.441950    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:47:34  -5.20   +inf  -145.683912    3      1      
iter:   2  04:49:14  -6.15  -4.01  -145.683612    2      1      
iter:   3  04:50:55  -6.48  -4.23  -145.683433    2      1      
iter:   4  04:52:35  -5.98  -4.39  -145.683371    2      1      
iter:   5  04:54:15  -6.36  -4.50  -145.683342    2      1      
iter:   6  04:55:55  -6.92  -4.63  -145.683367    2      1      
iter:   7  04:57:36  -6.74  -4.87  -145.683389    2      1      
iter:   8  04:59:16  -7.04  -4.91  -145.683394    2      1      
iter:   9  05:00:56  -7.57  -4.94  -145.683374    2      1      

Converged after 9 iterations.

Dipole moment: (-0.114156, -5.518385, -0.534275) |e|*Ang

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

Kinetic:       -458.438220
Potential:     +337.283878
External:        +0.000000
XC:             -31.226735
Entropy (-ST):   -0.367005
Local:           +6.881206
--------------------------
Free energy:   -145.866876
Extrapolated:  -145.683374

Fermi level: -5.21740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76048    0.22125
  0   207     -5.64316    0.21912
  0   208     -5.52748    0.21265
  0   209     -5.35216    0.17638

  1   206     -5.53945    0.42738
  1   207     -5.29790    0.30713
  1   208     -5.16886    0.16932
  1   209     -5.01370    0.05128



Forces in eV/Ang:
  0 Cu    0.01330    0.00639    0.08081
  1 Cu   -0.00904   -0.03562   -0.16630
  2 Cu    0.00076    0.00091    0.02448
  3 Cu   -0.12341   -0.04398   -0.07737
  4 Cu   -0.06107    0.08558   -0.01694
  5 Cu    0.05032   -0.06560   -0.11387
  6 Cu    0.00197   -0.00296   -0.00319
  7 Cu   -0.00863    0.01227   -0.01235
  8 Cu    0.05951   -0.08698    0.00542
  9 Cu   -0.12916    0.09438   -0.07779
 10 Cu    0.00951    0.01294   -0.01236
 11 Cu   -0.01778   -0.00562    0.02284
 12 Cu    0.07849   -0.00390    0.02531
 13 Cu   -0.00142    0.11508    0.01508
 14 Cu   -0.00327   -0.00592   -0.00283
 15 Cu    0.20879   -0.14724   -0.19841
 16 Cu    0.03863    0.05629    0.03735
 17 Cu    0.03846   -0.01455    0.05771
 18 Cu    0.00055   -0.00643    0.00488
 19 Cu   -0.01606   -0.13619    0.02790
 20 Cu    0.00671    0.01317    0.05039
 21 Cu    0.09979    0.06030   -0.08128
 22 Cu    0.00321    0.00361    0.00690
 23 Cu    0.01089   -0.00826    0.01000
 24 Cu   -0.08974   -0.01122    0.01353
 25 Cu    0.01875   -0.02990   -0.03567
 26 Cu    0.00880   -0.01172   -0.00370
 27 Cu   -0.00545   -0.00864    0.00406
 28 Cu    0.02526   -0.00277    0.06595
 29 Cu   -0.04870   -0.00588   -0.01293
 30 Cu   -0.00428   -0.00538    0.02468
 31 Cu   -0.04642    0.07857   -0.00218
 32 Cu   -0.06104   -0.05811    0.06026
 33 Cu    0.00139    0.07727   -0.11925
 34 Cu   -0.00787    0.00720   -0.02128
 35 Cu   -0.01124   -0.14627    0.13722
 36 N     0.24947    0.50827    0.09930
 37 O     0.26315    0.36371   -0.00894
 38 C     0.26440    0.47342    0.06944
 39 N    -0.18974    0.50993   -0.13647

System 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      2.869626    2.893913   17.971991    ( 0.0000,  0.0000,  0.0000)
  37 O      2.159474    1.624835   19.902586    ( 0.0000,  0.0000,  0.0000)
  38 C      2.497311    2.229606   18.944129    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126934    0.575704   17.441720    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:08:14  -4.93   +inf  -145.684227    3      1      
iter:   2  05:09:55  -5.89  -3.79  -145.683489    2      1      
iter:   3  05:11:35  -6.26  -4.13  -145.683262    2      1      
iter:   4  05:13:15  -5.68  -4.31  -145.683323    2      1      
iter:   5  05:14:55  -6.13  -4.54  -145.683340    2      1      
iter:   6  05:16:35  -6.82  -4.58  -145.683324    2      1      
iter:   7  05:18:12  -6.91  -4.87  -145.683317    2      1      
iter:   8  05:19:47  -6.83  -5.01  -145.683280    2      1      
iter:   9  05:21:28  -7.64  -5.16  -145.683279    2      1      

Converged after 9 iterations.

Dipole moment: (-0.110190, -5.524962, -0.534844) |e|*Ang

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

Kinetic:       -458.294111
Potential:     +337.164088
External:        +0.000000
XC:             -31.248964
Entropy (-ST):   -0.367038
Local:           +6.879227
--------------------------
Free energy:   -145.866798
Extrapolated:  -145.683279

Fermi level: -5.21808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76137    0.22126
  0   207     -5.64411    0.21913
  0   208     -5.52810    0.21264
  0   209     -5.35284    0.17639

  1   206     -5.54025    0.42740
  1   207     -5.29852    0.30707
  1   208     -5.16949    0.16927
  1   209     -5.01441    0.05129



Forces in eV/Ang:
  0 Cu    0.01367    0.00623    0.08012
  1 Cu   -0.00818   -0.03614   -0.16669
  2 Cu    0.00035    0.00147    0.02510
  3 Cu   -0.12555   -0.04580   -0.07879
  4 Cu   -0.06131    0.08573   -0.01718
  5 Cu    0.04989   -0.06513   -0.11420
  6 Cu    0.00153   -0.00222   -0.00204
  7 Cu   -0.01023    0.01380   -0.01251
  8 Cu    0.05956   -0.08690    0.00518
  9 Cu   -0.12915    0.09466   -0.07793
 10 Cu    0.01186    0.01206   -0.01154
 11 Cu   -0.01697   -0.00558    0.02338
 12 Cu    0.07860   -0.00402    0.02512
 13 Cu   -0.00172    0.11493    0.01519
 14 Cu   -0.00150   -0.00691   -0.00133
 15 Cu    0.21346   -0.14879   -0.19992
 16 Cu    0.03887    0.05609    0.03682
 17 Cu    0.03898   -0.01493    0.05741
 18 Cu   -0.00011   -0.00595    0.00651
 19 Cu   -0.01492   -0.13761    0.02857
 20 Cu    0.00639    0.01351    0.05019
 21 Cu    0.09907    0.06066   -0.08142
 22 Cu    0.00230    0.00401    0.00799
 23 Cu    0.00972   -0.00713    0.01017
 24 Cu   -0.09019   -0.01113    0.01332
 25 Cu    0.01825   -0.02974   -0.03611
 26 Cu    0.00783   -0.01162   -0.00283
 27 Cu   -0.00782   -0.00831    0.00405
 28 Cu    0.02525   -0.00282    0.06584
 29 Cu   -0.04889   -0.00570   -0.01292
 30 Cu   -0.00329   -0.00650    0.02584
 31 Cu   -0.04682    0.07842   -0.00203
 32 Cu   -0.06081   -0.05823    0.05969
 33 Cu    0.00203    0.07700   -0.11973
 34 Cu   -0.00932    0.00745   -0.02043
 35 Cu   -0.01117   -0.14761    0.13678
 36 N     0.26479    0.52679    0.07139
 37 O     0.26029    0.35198    0.01289
 38 C     0.26530    0.46604    0.08328
 39 N    -0.18580    0.50897   -0.13350

System 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      2.869496    2.894133   17.971797    ( 0.0000,  0.0000,  0.0000)
  37 O      2.159195    1.624723   19.902552    ( 0.0000,  0.0000,  0.0000)
  38 C      2.497005    2.229568   18.944156    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126804    0.575953   17.441807    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:28:48  -5.33   +inf  -145.683537    2      1      
iter:   2  05:30:28  -6.47  -4.11  -145.683515    2      1      
iter:   3  05:32:08  -6.84  -4.41  -145.683480    2      1      
iter:   4  05:33:49  -5.81  -4.51  -145.683277    2      1      
iter:   5  05:35:29  -6.71  -4.92  -145.683284    2      1      
iter:   6  05:37:09  -7.46  -4.99  -145.683295    2      1      

Converged after 6 iterations.

Dipole moment: (-0.111520, -5.522560, -0.534207) |e|*Ang

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

Kinetic:       -458.321710
Potential:     +337.193660
External:        +0.000000
XC:             -31.241654
Entropy (-ST):   -0.367011
Local:           +6.869914
--------------------------
Free energy:   -145.866801
Extrapolated:  -145.683295

Fermi level: -5.21694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76008    0.22125
  0   207     -5.64287    0.21913
  0   208     -5.52696    0.21264
  0   209     -5.35169    0.17638

  1   206     -5.53904    0.42739
  1   207     -5.29745    0.30713
  1   208     -5.16835    0.16927
  1   209     -5.01324    0.05128



Forces in eV/Ang:
  0 Cu    0.01355    0.00630    0.08172
  1 Cu   -0.00859   -0.03593   -0.16556
  2 Cu    0.00061    0.00071    0.02386
  3 Cu   -0.12508   -0.04477   -0.07825
  4 Cu   -0.06126    0.08568   -0.01590
  5 Cu    0.05009   -0.06533   -0.11330
  6 Cu    0.00162   -0.00231   -0.00322
  7 Cu   -0.01008    0.01257   -0.01055
  8 Cu    0.05953   -0.08697    0.00640
  9 Cu   -0.12919    0.09451   -0.07726
 10 Cu    0.01052    0.01274   -0.01216
 11 Cu   -0.01798   -0.00649    0.02390
 12 Cu    0.07848   -0.00397    0.02637
 13 Cu   -0.00163    0.11495    0.01586
 14 Cu   -0.00266   -0.00671   -0.00209
 15 Cu    0.21381   -0.14771   -0.19899
 16 Cu    0.03869    0.05614    0.03825
 17 Cu    0.03870   -0.01476    0.05828
 18 Cu    0.00023   -0.00617    0.00441
 19 Cu   -0.01480   -0.13753    0.02940
 20 Cu    0.00658    0.01335    0.05136
 21 Cu    0.09940    0.06046   -0.08071
 22 Cu    0.00233    0.00387    0.00732
 23 Cu    0.01004   -0.00722    0.01150
 24 Cu   -0.08998   -0.01119    0.01445
 25 Cu    0.01853   -0.02985   -0.03530
 26 Cu    0.00842   -0.01176   -0.00418
 27 Cu   -0.00748   -0.00750    0.00593
 28 Cu    0.02540   -0.00280    0.06691
 29 Cu   -0.04877   -0.00575   -0.01209
 30 Cu   -0.00365   -0.00559    0.02492
 31 Cu   -0.04642    0.07867   -0.00280
 32 Cu   -0.06094   -0.05810    0.06095
 33 Cu    0.00178    0.07715   -0.11872
 34 Cu   -0.00806    0.00758   -0.02157
 35 Cu   -0.01004   -0.14833    0.13843
 36 N     0.24119    0.53205    0.06375
 37 O     0.24324    0.35364    0.00329
 38 C     0.24900    0.47657    0.06299
 39 N    -0.19727    0.52546   -0.12869

System 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      2.865827    2.898306   17.968106    ( 0.0000,  0.0000,  0.0000)
  37 O      2.152813    1.622971   19.900895    ( 0.0000,  0.0000,  0.0000)
  38 C      2.490271    2.229807   18.943135    ( 0.0000,  0.0000,  0.0000)
  39 N      1.123707    0.581380   17.443570    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:46:00  -3.31   +inf  -145.692364    3      1      
iter:   2  05:47:41  -4.23  -3.10  -145.684891    2      1      
iter:   3  05:49:16  -4.74  -3.41  -145.683972    2      1      
iter:   4  05:50:53  -4.53  -3.61  -145.682414    3      1      
iter:   5  05:52:35  -4.79  -3.75  -145.682325    3      1      
iter:   6  05:54:15  -5.25  -3.75  -145.681896    3      1      
iter:   7  05:55:55  -5.27  -4.07  -145.681833    3      1      
iter:   8  05:57:35  -5.29  -4.18  -145.682043    2      1      
iter:   9  05:59:16  -5.84  -4.39  -145.682077    2      1      
iter:  10  06:00:56  -5.68  -4.37  -145.681826    2      1      
iter:  11  06:02:36  -5.99  -4.53  -145.681820    2      1      
iter:  12  06:04:16  -6.73  -4.58  -145.681838    2      1      
iter:  13  06:05:56  -6.71  -4.77  -145.681845    2      1      
iter:  14  06:07:37  -7.44  -4.79  -145.681848    2      1      

Converged after 14 iterations.

Dipole moment: (-0.142938, -5.469960, -0.526852) |e|*Ang

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

Kinetic:       -459.029456
Potential:     +337.771835
External:        +0.000000
XC:             -31.103715
Entropy (-ST):   -0.367212
Local:           +6.863094
--------------------------
Free energy:   -145.865454
Extrapolated:  -145.681848

Fermi level: -5.20913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75126    0.22124
  0   207     -5.63411    0.21910
  0   208     -5.51902    0.21263
  0   209     -5.34319    0.17613

  1   206     -5.53040    0.42725
  1   207     -5.28958    0.30708
  1   208     -5.16131    0.17008
  1   209     -5.00540    0.05126



Forces in eV/Ang:
  0 Cu    0.01352    0.00644    0.08173
  1 Cu   -0.00912   -0.03571   -0.16573
  2 Cu    0.00101    0.00222    0.02499
  3 Cu   -0.10958   -0.04749   -0.07409
  4 Cu   -0.06100    0.08550   -0.01557
  5 Cu    0.05004   -0.06549   -0.11327
  6 Cu    0.00216   -0.00300   -0.00207
  7 Cu   -0.01012    0.01285   -0.01375
  8 Cu    0.05967   -0.08671    0.00680
  9 Cu   -0.12912    0.09411   -0.07728
 10 Cu    0.00982    0.01276   -0.01022
 11 Cu   -0.01786   -0.00453    0.02329
 12 Cu    0.07838   -0.00391    0.02643
 13 Cu   -0.00146    0.11491    0.01589
 14 Cu   -0.00328   -0.00548   -0.00247
 15 Cu    0.16540   -0.13102   -0.16950
 16 Cu    0.03866    0.05591    0.03846
 17 Cu    0.03883   -0.01466    0.05855
 18 Cu    0.00028   -0.00595    0.00437
 19 Cu   -0.01577   -0.11991    0.01171
 20 Cu    0.00638    0.01329    0.05169
 21 Cu    0.09956    0.06049   -0.08071
 22 Cu    0.00323    0.00318    0.00757
 23 Cu    0.00895   -0.00720    0.00699
 24 Cu   -0.08990   -0.01111    0.01470
 25 Cu    0.01885   -0.03008   -0.03536
 26 Cu    0.00900   -0.01143   -0.00496
 27 Cu   -0.00680   -0.00756    0.00403
 28 Cu    0.02521   -0.00310    0.06732
 29 Cu   -0.04878   -0.00560   -0.01188
 30 Cu   -0.00425   -0.00531    0.02472
 31 Cu   -0.04517    0.07337    0.00267
 32 Cu   -0.06085   -0.05804    0.06142
 33 Cu    0.00153    0.07706   -0.11889
 34 Cu   -0.00826    0.00616   -0.02078
 35 Cu   -0.01221   -0.13811    0.13416
 36 N     0.19206    0.28460    0.39759
 37 O     0.29494    0.38103   -0.01747
 38 C     0.38220    0.62633   -0.17510
 39 N    -0.13466    0.44236   -0.17541

System 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      2.869195    2.894415   17.971568    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158678    1.624518   19.902440    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496525    2.229656   18.943938    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126589    0.576383   17.441923    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:19:48  -3.38   +inf  -145.695603    3      1      
iter:   2  06:21:29  -4.30  -3.13  -145.686707    2      1      
iter:   3  06:23:09  -4.80  -3.43  -145.684476    2      1      
iter:   4  06:24:50  -4.58  -3.59  -145.683985    3      1      
iter:   5  06:26:30  -4.90  -3.75  -145.683837    3      1      
iter:   6  06:28:11  -5.32  -3.78  -145.683463    2      1      
iter:   7  06:29:52  -5.26  -4.11  -145.683370    2      1      
iter:   8  06:31:33  -5.60  -4.32  -145.683269    2      1      
iter:   9  06:33:08  -6.29  -4.35  -145.683256    2      1      
iter:  10  06:34:45  -5.87  -4.35  -145.683292    2      1      
iter:  11  06:36:24  -6.06  -4.55  -145.683327    2      1      
iter:  12  06:38:03  -6.69  -4.57  -145.683301    2      1      
iter:  13  06:39:42  -7.41  -4.72  -145.683310    2      1      

Converged after 13 iterations.

Dipole moment: (-0.114308, -5.518138, -0.533927) |e|*Ang

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

Kinetic:       -458.466003
Potential:     +337.301381
External:        +0.000000
XC:             -31.222843
Entropy (-ST):   -0.366979
Local:           +6.887644
--------------------------
Free energy:   -145.866800
Extrapolated:  -145.683310

Fermi level: -5.21646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75947    0.22125
  0   207     -5.64222    0.21912
  0   208     -5.52646    0.21264
  0   209     -5.35125    0.17640

  1   206     -5.53847    0.42737
  1   207     -5.29701    0.30717
  1   208     -5.16793    0.16933
  1   209     -5.01275    0.05127



Forces in eV/Ang:
  0 Cu    0.01332    0.00639    0.08274
  1 Cu   -0.00906   -0.03565   -0.16601
  2 Cu    0.00138    0.00046    0.02397
  3 Cu   -0.12828   -0.03916   -0.07498
  4 Cu   -0.06114    0.08570   -0.01526
  5 Cu    0.05045   -0.06571   -0.11370
  6 Cu    0.00194   -0.00252   -0.00400
  7 Cu   -0.00572    0.01142   -0.00871
  8 Cu    0.05953   -0.08711    0.00699
  9 Cu   -0.12928    0.09454   -0.07760
 10 Cu    0.00940    0.01299   -0.01466
 11 Cu   -0.01791   -0.00952    0.02089
 12 Cu    0.07846   -0.00392    0.02699
 13 Cu   -0.00170    0.11499    0.01528
 14 Cu   -0.00370   -0.00602   -0.00290
 15 Cu    0.21449   -0.14858   -0.20435
 16 Cu    0.03858    0.05639    0.03920
 17 Cu    0.03815   -0.01462    0.05790
 18 Cu    0.00082   -0.00713    0.00490
 19 Cu   -0.01807   -0.13344    0.03497
 20 Cu    0.00678    0.01310    0.05203
 21 Cu    0.09972    0.06011   -0.08131
 22 Cu    0.00257    0.00373    0.00646
 23 Cu    0.01217   -0.00948    0.01384
 24 Cu   -0.08973   -0.01122    0.01500
 25 Cu    0.01903   -0.02978   -0.03528
 26 Cu    0.00849   -0.01170   -0.00325
 27 Cu   -0.00467   -0.00961    0.00503
 28 Cu    0.02536   -0.00265    0.06747
 29 Cu   -0.04853   -0.00580   -0.01286
 30 Cu   -0.00443   -0.00532    0.02502
 31 Cu   -0.04763    0.08303   -0.00911
 32 Cu   -0.06111   -0.05816    0.06179
 33 Cu    0.00163    0.07745   -0.11907
 34 Cu   -0.00707    0.00734   -0.02197
 35 Cu   -0.01219   -0.14990    0.13896
 36 N     0.23212    0.52307    0.08449
 37 O     0.25277    0.36394   -0.00877
 38 C     0.23806    0.47528    0.06579
 39 N    -0.19965    0.52938   -0.12663

System 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      2.869084    2.894457   17.971590    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158725    1.624493   19.902381    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496313    2.229562   18.943994    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126501    0.576487   17.441983    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:53:15  -5.01   +inf  -145.683572    3      1      
iter:   2  06:54:55  -6.30  -3.96  -145.683406    2      1      
iter:   3  06:56:34  -5.72  -4.07  -145.683194    2      1      
iter:   4  06:58:14  -6.02  -4.51  -145.683211    2      1      
iter:   5  06:59:53  -6.02  -4.70  -145.683272    2      1      
iter:   6  07:01:33  -7.03  -4.79  -145.683236    2      1      
iter:   7  07:03:13  -7.40  -4.97  -145.683232    2      1      
iter:   8  07:04:51  -7.89  -5.23  -145.683234    1      1      

Converged after 8 iterations.

Dipole moment: (-0.114880, -5.517113, -0.534102) |e|*Ang

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

Kinetic:       -458.369442
Potential:     +337.227697
External:        +0.000000
XC:             -31.233223
Entropy (-ST):   -0.367039
Local:           +6.875253
--------------------------
Free energy:   -145.866753
Extrapolated:  -145.683234

Fermi level: -5.21725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76027    0.22125
  0   207     -5.64303    0.21912
  0   208     -5.52731    0.21265
  0   209     -5.35197    0.17637

  1   206     -5.53929    0.42738
  1   207     -5.29772    0.30710
  1   208     -5.16875    0.16936
  1   209     -5.01356    0.05128



Forces in eV/Ang:
  0 Cu    0.01354    0.00634    0.08062
  1 Cu   -0.00864   -0.03584   -0.16619
  2 Cu    0.00059    0.00138    0.02473
  3 Cu   -0.12167   -0.04576   -0.07858
  4 Cu   -0.06117    0.08562   -0.01695
  5 Cu    0.05010   -0.06535   -0.11372
  6 Cu    0.00215   -0.00285   -0.00256
  7 Cu   -0.01035    0.01299   -0.01282
  8 Cu    0.05956   -0.08687    0.00538
  9 Cu   -0.12916    0.09442   -0.07780
 10 Cu    0.01029    0.01292   -0.01101
 11 Cu   -0.01809   -0.00471    0.02427
 12 Cu    0.07847   -0.00396    0.02529
 13 Cu   -0.00155    0.11501    0.01528
 14 Cu   -0.00305   -0.00620   -0.00186
 15 Cu    0.20714   -0.14575   -0.19524
 16 Cu    0.03871    0.05607    0.03722
 17 Cu    0.03872   -0.01476    0.05787
 18 Cu    0.00006   -0.00629    0.00532
 19 Cu   -0.01448   -0.13709    0.02559
 20 Cu    0.00649    0.01336    0.05036
 21 Cu    0.09944    0.06045   -0.08105
 22 Cu    0.00293    0.00345    0.00742
 23 Cu    0.01020   -0.00755    0.00909
 24 Cu   -0.08998   -0.01116    0.01346
 25 Cu    0.01850   -0.02984   -0.03577
 26 Cu    0.00886   -0.01168   -0.00406
 27 Cu   -0.00704   -0.00783    0.00482
 28 Cu    0.02530   -0.00286    0.06593
 29 Cu   -0.04876   -0.00578   -0.01259
 30 Cu   -0.00400   -0.00562    0.02491
 31 Cu   -0.04687    0.07756    0.00016
 32 Cu   -0.06089   -0.05812    0.06002
 33 Cu    0.00170    0.07710   -0.11931
 34 Cu   -0.00840    0.00729   -0.02085
 35 Cu   -0.01018   -0.14637    0.13692
 36 N     0.24855    0.50759    0.09436
 37 O     0.26128    0.35898   -0.00010
 38 C     0.27048    0.48332    0.05449
 39 N    -0.18846    0.50830   -0.14009

System 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      2.868997    2.894310   17.971713    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158993    1.624445   19.902312    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496351    2.229497   18.943923    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126477    0.576404   17.441921    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:11:00  -6.24   +inf  -145.683237    2      1      
iter:   2  07:12:40  -7.12  -4.48  -145.683162    2      1      
iter:   3  07:14:19  -7.53  -4.78  -145.683128    2      1      

Converged after 3 iterations.

Dipole moment: (-0.114600, -5.517640, -0.534799) |e|*Ang

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

Kinetic:       -458.278082
Potential:     +337.146126
External:        +0.000000
XC:             -31.246514
Entropy (-ST):   -0.367076
Local:           +6.878880
--------------------------
Free energy:   -145.866666
Extrapolated:  -145.683128

Fermi level: -5.21805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76104    0.22125
  0   207     -5.64382    0.21912
  0   208     -5.52807    0.21265
  0   209     -5.35269    0.17634

  1   206     -5.54008    0.42737
  1   207     -5.29847    0.30705
  1   208     -5.16954    0.16936
  1   209     -5.01439    0.05130



Forces in eV/Ang:
  0 Cu    0.01348    0.00631    0.08071
  1 Cu   -0.00865   -0.03606   -0.16678
  2 Cu    0.00057    0.00055    0.02346
  3 Cu   -0.12452   -0.04486   -0.07631
  4 Cu   -0.06119    0.08566   -0.01687
  5 Cu    0.05004   -0.06540   -0.11478
  6 Cu    0.00117   -0.00218   -0.00366
  7 Cu   -0.00927    0.01244   -0.00937
  8 Cu    0.05948   -0.08696    0.00546
  9 Cu   -0.12931    0.09459   -0.07818
 10 Cu    0.01094    0.01253   -0.01302
 11 Cu   -0.01736   -0.00562    0.02457
 12 Cu    0.07850   -0.00396    0.02554
 13 Cu   -0.00168    0.11494    0.01483
 14 Cu   -0.00194   -0.00693   -0.00291
 15 Cu    0.20815   -0.14558   -0.19424
 16 Cu    0.03870    0.05619    0.03732
 17 Cu    0.03879   -0.01479    0.05697
 18 Cu    0.00050   -0.00618    0.00426
 19 Cu   -0.01473   -0.13495    0.03173
 20 Cu    0.00663    0.01331    0.05043
 21 Cu    0.09944    0.06057   -0.08197
 22 Cu    0.00204    0.00445    0.00668
 23 Cu    0.01050   -0.00780    0.01321
 24 Cu   -0.08993   -0.01124    0.01357
 25 Cu    0.01862   -0.02991   -0.03645
 26 Cu    0.00791   -0.01178   -0.00426
 27 Cu   -0.00691   -0.00782    0.00668
 28 Cu    0.02530   -0.00276    0.06610
 29 Cu   -0.04880   -0.00563   -0.01334
 30 Cu   -0.00344   -0.00598    0.02442
 31 Cu   -0.04753    0.07706    0.00051
 32 Cu   -0.06096   -0.05812    0.06009
 33 Cu    0.00186    0.07725   -0.11989
 34 Cu   -0.00818    0.00757   -0.02207
 35 Cu   -0.01224   -0.14686    0.13939
 36 N     0.24122    0.50100    0.09299
 37 O     0.26005    0.34816    0.01034
 38 C     0.27263    0.47986    0.05376
 39 N    -0.18737    0.50725   -0.13401

System 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      2.868812    2.894294   17.971755    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158927    1.624370   19.902271    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496248    2.229550   18.943831    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126402    0.576548   17.441968    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:28:21  -5.64   +inf  -145.683469    2      1      
iter:   2  07:30:01  -6.84  -4.23  -145.683293    2      1      
iter:   3  07:31:40  -7.42  -4.39  -145.683246    2      1      

Converged after 3 iterations.

Dipole moment: (-0.114732, -5.517308, -0.532412) |e|*Ang

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

Kinetic:       -458.324118
Potential:     +337.190628
External:        +0.000000
XC:             -31.239700
Entropy (-ST):   -0.366894
Local:           +6.873391
--------------------------
Free energy:   -145.866693
Extrapolated:  -145.683246

Fermi level: -5.21429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75728    0.22125
  0   207     -5.64005    0.21912
  0   208     -5.52434    0.21265
  0   209     -5.34929    0.17647

  1   206     -5.53619    0.42735
  1   207     -5.29506    0.30738
  1   208     -5.16583    0.16941
  1   209     -5.01038    0.05118



Forces in eV/Ang:
  0 Cu    0.01359    0.00646    0.08289
  1 Cu   -0.00889   -0.03503   -0.16310
  2 Cu    0.00178    0.00281    0.02675
  3 Cu   -0.12394   -0.04357   -0.08623
  4 Cu   -0.06130    0.08575   -0.01492
  5 Cu    0.05060   -0.06542   -0.10978
  6 Cu    0.00416   -0.00355   -0.00142
  7 Cu   -0.00556    0.01262   -0.02173
  8 Cu    0.05987   -0.08695    0.00731
  9 Cu   -0.12876    0.09404   -0.07516
 10 Cu    0.00818    0.01373   -0.01050
 11 Cu   -0.01892   -0.00616    0.01423
 12 Cu    0.07853   -0.00385    0.02691
 13 Cu   -0.00147    0.11503    0.01754
 14 Cu   -0.00626   -0.00375   -0.00087
 15 Cu    0.20700   -0.14719   -0.20778
 16 Cu    0.03877    0.05607    0.03947
 17 Cu    0.03792   -0.01451    0.06100
 18 Cu    0.00002   -0.00741    0.00701
 19 Cu   -0.01429   -0.13616    0.02220
 20 Cu    0.00630    0.01328    0.05265
 21 Cu    0.09953    0.05969   -0.07795
 22 Cu    0.00457    0.00104    0.00854
 23 Cu    0.01254   -0.01053   -0.00004
 24 Cu   -0.09014   -0.01086    0.01525
 25 Cu    0.01864   -0.02957   -0.03257
 26 Cu    0.01017   -0.01124   -0.00233
 27 Cu   -0.00374   -0.01122   -0.00546
 28 Cu    0.02535   -0.00310    0.06756
 29 Cu   -0.04840   -0.00611   -0.01000
 30 Cu   -0.00591   -0.00458    0.02711
 31 Cu   -0.05110    0.08309   -0.00687
 32 Cu   -0.06091   -0.05829    0.06215
 33 Cu    0.00130    0.07695   -0.11625
 34 Cu   -0.00791    0.00596   -0.01966
 35 Cu   -0.01055   -0.14942    0.13153
 36 N     0.24128    0.52932    0.08099
 37 O     0.24272    0.35247    0.01175
 38 C     0.25449    0.47964    0.06315
 39 N    -0.19546    0.52937   -0.16086

System 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      2.838762    2.891336   17.978780    ( 0.0000,  0.0000,  0.0000)
  37 O      2.149016    1.612284   19.895491    ( 0.0000,  0.0000,  0.0000)
  38 C      2.480135    2.238055   18.928803    ( 0.0000,  0.0000,  0.0000)
  39 N      1.114264    0.599629   17.450305    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.15   +inf  -145.701661    3      1      
iter:   2  07:43:55  -3.08  -2.90  -145.691018    2      1      
iter:   3  07:45:35  -3.25  -2.94  -145.656175    3      1      
iter:   4  07:47:14  -3.26  -3.11  -145.646301    2      1      
iter:   5  07:48:53  -4.30  -3.24  -145.647683    2      1      
iter:   6  07:50:32  -3.76  -3.22  -145.641509    3      1      
iter:   7  07:52:12  -3.67  -3.40  -145.644071    3      1      
iter:   8  07:53:51  -4.23  -3.31  -145.645401    2      1      
iter:   9  07:55:31  -4.27  -3.32  -145.639155    3      1      
iter:  10  07:57:10  -4.58  -3.68  -145.638778    2      1      
iter:  11  07:58:49  -4.98  -3.75  -145.637975    2      1      
iter:  12  08:00:29  -4.62  -3.80  -145.637813    2      1      
iter:  13  08:02:02  -5.53  -3.93  -145.637747    2      1      
iter:  14  08:03:40  -5.87  -3.95  -145.637770    2      1      
iter:  15  08:05:19  -5.87  -3.95  -145.637758    2      1      
iter:  16  08:06:59  -5.12  -4.01  -145.637813    2      1      
iter:  17  08:08:38  -5.97  -4.29  -145.637750    2      1      
iter:  18  08:10:18  -6.17  -4.31  -145.637768    2      1      
iter:  19  08:11:58  -5.94  -4.29  -145.637623    2      1      
iter:  20  08:13:37  -6.36  -4.47  -145.637617    2      1      
iter:  21  08:15:16  -6.75  -4.49  -145.637614    2      1      
iter:  22  08:16:56  -6.58  -4.60  -145.637618    2      1      
iter:  23  08:18:33  -6.95  -4.71  -145.637628    2      1      
iter:  24  08:20:10  -7.67  -4.73  -145.637627    2      1      

Converged after 24 iterations.

Dipole moment: (-0.249112, -5.257319, -0.595064) |e|*Ang

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

Kinetic:       -457.212861
Potential:     +336.360495
External:        +0.000000
XC:             -31.485987
Entropy (-ST):   -0.367252
Local:           +6.884352
--------------------------
Free energy:   -145.821252
Extrapolated:  -145.637627

Fermi level: -5.28376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.83069    0.22129
  0   207     -5.70479    0.21897
  0   208     -5.59164    0.21245
  0   209     -5.42667    0.17928

  1   206     -5.60431    0.42713
  1   207     -5.36212    0.30509
  1   208     -5.23785    0.17209
  1   209     -5.08265    0.05246



Forces in eV/Ang:
  0 Cu    0.01371    0.00634    0.08262
  1 Cu   -0.00871   -0.03587   -0.16694
  2 Cu    0.00351    0.00044    0.02438
  3 Cu   -0.05995   -0.03877   -0.03711
  4 Cu   -0.06195    0.08516   -0.01558
  5 Cu    0.05060   -0.06510   -0.11405
  6 Cu    0.00081    0.00085   -0.00272
  7 Cu   -0.01223    0.00968   -0.00197
  8 Cu    0.05977   -0.08678    0.00736
  9 Cu   -0.12850    0.09464   -0.07762
 10 Cu    0.00925    0.01308   -0.00780
 11 Cu   -0.02194   -0.01164    0.01806
 12 Cu    0.07854   -0.00410    0.02677
 13 Cu   -0.00174    0.11488    0.01713
 14 Cu   -0.00526   -0.00624    0.00060
 15 Cu    0.03489   -0.07979   -0.09617
 16 Cu    0.03855    0.05488    0.04001
 17 Cu    0.03908   -0.01522    0.05795
 18 Cu    0.00236   -0.00509    0.00335
 19 Cu   -0.03478   -0.07617   -0.03832
 20 Cu    0.00645    0.01466    0.05268
 21 Cu    0.09904    0.06030   -0.08215
 22 Cu    0.00038    0.00236    0.01043
 23 Cu    0.00542   -0.00065    0.00821
 24 Cu   -0.09030   -0.01128    0.01465
 25 Cu    0.01897   -0.03029   -0.03518
 26 Cu    0.00809   -0.01136   -0.00476
 27 Cu   -0.01148   -0.00490    0.01011
 28 Cu    0.02612   -0.00369    0.06739
 29 Cu   -0.04899   -0.00589   -0.01108
 30 Cu   -0.00502   -0.00409    0.02757
 31 Cu   -0.08778    0.10927    0.02578
 32 Cu   -0.06075   -0.05731    0.06190
 33 Cu    0.00194    0.07686   -0.11912
 34 Cu   -0.00524    0.00456   -0.02084
 35 Cu   -0.00040   -0.15473    0.13774
 36 N     0.77831    1.41668   -1.59401
 37 O     0.49970    0.88182   -0.82517
 38 C    -0.57113   -1.21139    2.61662
 39 N    -0.03428    0.17885   -0.31328

System 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      2.868195    2.894588   17.971511    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158459    1.624070   19.902217    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495628    2.229475   18.943836    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126129    0.577128   17.441649    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.13   +inf  -145.757460    3      1      
iter:   2  08:32:28  -3.05  -2.87  -145.744018    2      1      
iter:   3  08:34:07  -3.33  -2.95  -145.709922    3      1      
iter:   4  08:35:47  -3.19  -3.05  -145.692927    3      1      
iter:   5  08:37:26  -4.27  -3.28  -145.695259    2      1      
iter:   6  08:39:06  -3.66  -3.24  -145.685637    3      1      
iter:   7  08:40:46  -3.77  -3.46  -145.688735    3      1      
iter:   8  08:42:25  -4.41  -3.41  -145.687238    2      1      
iter:   9  08:44:05  -4.36  -3.50  -145.685309    2      1      
iter:  10  08:45:44  -4.48  -3.73  -145.683408    2      1      
iter:  11  08:47:23  -5.20  -3.82  -145.683341    2      1      
iter:  12  08:49:03  -5.15  -3.84  -145.683119    2      1      
iter:  13  08:50:43  -4.96  -3.94  -145.683399    2      1      
iter:  14  08:52:22  -5.42  -4.02  -145.683430    2      1      
iter:  15  08:54:01  -6.00  -4.10  -145.683371    2      1      
iter:  16  08:55:41  -6.07  -4.16  -145.683320    2      1      
iter:  17  08:57:21  -6.33  -4.26  -145.683307    2      1      
iter:  18  08:59:00  -6.26  -4.30  -145.683250    2      1      
iter:  19  09:00:40  -6.33  -4.31  -145.683178    2      1      
iter:  20  09:02:16  -6.38  -4.37  -145.683108    2      1      
iter:  21  09:03:50  -6.42  -4.43  -145.683071    2      1      
iter:  22  09:05:26  -6.01  -4.50  -145.683049    2      1      
iter:  23  09:07:03  -6.59  -4.56  -145.683045    2      1      
iter:  24  09:08:39  -6.96  -4.64  -145.683034    2      1      
iter:  25  09:10:16  -6.98  -4.77  -145.683033    2      1      
iter:  26  09:11:53  -7.93  -4.88  -145.683031    2      1      

Converged after 26 iterations.

Dipole moment: (-0.119098, -5.510513, -0.533703) |e|*Ang

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

Kinetic:       -458.342237
Potential:     +337.204229
External:        +0.000000
XC:             -31.235707
Entropy (-ST):   -0.367092
Local:           +6.874230
--------------------------
Free energy:   -145.866577
Extrapolated:  -145.683031

Fermi level: -5.21682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75975    0.22125
  0   207     -5.64258    0.21912
  0   208     -5.52682    0.21264
  0   209     -5.35144    0.17633

  1   206     -5.53874    0.42736
  1   207     -5.29729    0.30710
  1   208     -5.16843    0.16948
  1   209     -5.01315    0.05129



Forces in eV/Ang:
  0 Cu    0.01340    0.00640    0.08001
  1 Cu   -0.00892   -0.03556   -0.16621
  2 Cu    0.00042    0.00252    0.02496
  3 Cu   -0.12755   -0.04729   -0.07994
  4 Cu   -0.06120    0.08548   -0.01750
  5 Cu    0.05018   -0.06545   -0.11351
  6 Cu    0.00319   -0.00365   -0.00274
  7 Cu   -0.01082    0.01354   -0.01063
  8 Cu    0.05938   -0.08698    0.00484
  9 Cu   -0.12912    0.09418   -0.07789
 10 Cu    0.01066    0.01329   -0.01202
 11 Cu   -0.01803   -0.00668    0.02766
 12 Cu    0.07854   -0.00379    0.02463
 13 Cu   -0.00133    0.11520    0.01536
 14 Cu   -0.00305   -0.00543   -0.00157
 15 Cu    0.20919   -0.14641   -0.19352
 16 Cu    0.03869    0.05624    0.03662
 17 Cu    0.03862   -0.01455    0.05786
 18 Cu   -0.00043   -0.00661    0.00617
 19 Cu   -0.01342   -0.13078    0.02766
 20 Cu    0.00687    0.01325    0.04976
 21 Cu    0.09958    0.06023   -0.08092
 22 Cu    0.00356    0.00318    0.00756
 23 Cu    0.00999   -0.00728    0.01129
 24 Cu   -0.08991   -0.01117    0.01275
 25 Cu    0.01855   -0.02970   -0.03562
 26 Cu    0.00925   -0.01181   -0.00422
 27 Cu   -0.00807   -0.00770    0.00708
 28 Cu    0.02533   -0.00289    0.06533
 29 Cu   -0.04877   -0.00590   -0.01235
 30 Cu   -0.00465   -0.00667    0.02549
 31 Cu   -0.04723    0.07804    0.00395
 32 Cu   -0.06108   -0.05814    0.05942
 33 Cu    0.00151    0.07695   -0.11940
 34 Cu   -0.00937    0.00740   -0.02159
 35 Cu   -0.01102   -0.14686    0.13918
 36 N     0.23944    0.48715    0.11690
 37 O     0.25482    0.35087    0.01647
 38 C     0.27073    0.49272    0.03890
 39 N    -0.18839    0.50180   -0.13112

System 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      2.868301    2.894630   17.971618    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158267    1.624112   19.902403    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495470    2.229510   18.943946    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126141    0.577075   17.441377    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:22:22  -5.40   +inf  -145.683385    2      1      
iter:   2  09:24:02  -6.60  -4.16  -145.683328    2      1      
iter:   3  09:25:41  -5.92  -4.30  -145.683144    2      1      
iter:   4  09:27:20  -6.64  -4.53  -145.683075    2      1      
iter:   5  09:28:59  -7.30  -4.78  -145.683073    2      1      
iter:   6  09:30:39  -6.93  -4.80  -145.683065    2      1      
iter:   7  09:32:18  -7.30  -5.14  -145.683055    2      1      
iter:   8  09:33:56  -7.91  -5.13  -145.683053    2      1      

Converged after 8 iterations.

Dipole moment: (-0.118645, -5.510960, -0.533671) |e|*Ang

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

Kinetic:       -458.398625
Potential:     +337.255705
External:        +0.000000
XC:             -31.229186
Entropy (-ST):   -0.367067
Local:           +6.872588
--------------------------
Free energy:   -145.866586
Extrapolated:  -145.683053

Fermi level: -5.21696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75995    0.22125
  0   207     -5.64279    0.21912
  0   208     -5.52706    0.21265
  0   209     -5.35177    0.17641

  1   206     -5.53897    0.42737
  1   207     -5.29737    0.30704
  1   208     -5.16852    0.16943
  1   209     -5.01333    0.05131



Forces in eV/Ang:
  0 Cu    0.01339    0.00643    0.07974
  1 Cu   -0.00884   -0.03533   -0.16639
  2 Cu    0.00053    0.00146    0.02436
  3 Cu   -0.12761   -0.04820   -0.08055
  4 Cu   -0.06118    0.08555   -0.01770
  5 Cu    0.05046   -0.06552   -0.11405
  6 Cu    0.00156   -0.00260   -0.00194
  7 Cu   -0.01053    0.01360   -0.01028
  8 Cu    0.05948   -0.08704    0.00446
  9 Cu   -0.12898    0.09430   -0.07809
 10 Cu    0.01028    0.01207   -0.01109
 11 Cu   -0.01807   -0.00652    0.02416
 12 Cu    0.07859   -0.00382    0.02443
 13 Cu   -0.00154    0.11523    0.01499
 14 Cu   -0.00246   -0.00562   -0.00139
 15 Cu    0.20686   -0.14535   -0.19470
 16 Cu    0.03869    0.05623    0.03654
 17 Cu    0.03841   -0.01470    0.05783
 18 Cu    0.00067   -0.00632    0.00526
 19 Cu   -0.01579   -0.13201    0.02477
 20 Cu    0.00677    0.01327    0.04963
 21 Cu    0.09961    0.06013   -0.08142
 22 Cu    0.00258    0.00346    0.00812
 23 Cu    0.01006   -0.00786    0.01177
 24 Cu   -0.08995   -0.01117    0.01260
 25 Cu    0.01864   -0.02973   -0.03631
 26 Cu    0.00842   -0.01117   -0.00329
 27 Cu   -0.00732   -0.00778    0.00616
 28 Cu    0.02532   -0.00288    0.06516
 29 Cu   -0.04881   -0.00593   -0.01272
 30 Cu   -0.00394   -0.00578    0.02625
 31 Cu   -0.04752    0.07926   -0.00027
 32 Cu   -0.06107   -0.05816    0.05932
 33 Cu    0.00137    0.07702   -0.11937
 34 Cu   -0.00808    0.00680   -0.02067
 35 Cu   -0.01046   -0.14671    0.13733
 36 N     0.24872    0.49730    0.09617
 37 O     0.25303    0.36312    0.00173
 38 C     0.27286    0.48836    0.05330
 39 N    -0.18342    0.50401   -0.13704

System 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      2.868280    2.894500   17.971743    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158108    1.624165   19.902444    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495448    2.229684   18.943855    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126191    0.577068   17.441304    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.80   +inf  -145.683209    2      1      
iter:   2  09:42:58  -6.91  -4.41  -145.683150    2      1      
iter:   3  09:44:37  -6.79  -4.50  -145.683059    2      1      
iter:   4  09:46:14  -6.41  -4.78  -145.683038    2      1      
iter:   5  09:47:50  -6.89  -5.07  -145.683035    2      1      
iter:   6  09:49:19  -7.44  -5.02  -145.683048    2      1      

Converged after 6 iterations.

Dipole moment: (-0.118672, -5.510674, -0.534388) |e|*Ang

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

Kinetic:       -458.323380
Potential:     +337.187913
External:        +0.000000
XC:             -31.238257
Entropy (-ST):   -0.367048
Local:           +6.874200
--------------------------
Free energy:   -145.866571
Extrapolated:  -145.683048

Fermi level: -5.21749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76049    0.22125
  0   207     -5.64327    0.21912
  0   208     -5.52759    0.21265
  0   209     -5.35242    0.17645

  1   206     -5.53953    0.42738
  1   207     -5.29788    0.30703
  1   208     -5.16902    0.16940
  1   209     -5.01389    0.05132



Forces in eV/Ang:
  0 Cu    0.01349    0.00634    0.08086
  1 Cu   -0.00873   -0.03579   -0.16613
  2 Cu    0.00074    0.00133    0.02416
  3 Cu   -0.12763   -0.04823   -0.08155
  4 Cu   -0.06119    0.08563   -0.01670
  5 Cu    0.05017   -0.06544   -0.11367
  6 Cu    0.00209   -0.00264   -0.00306
  7 Cu   -0.00995    0.01291   -0.01222
  8 Cu    0.05953   -0.08694    0.00562
  9 Cu   -0.12920    0.09446   -0.07766
 10 Cu    0.01039    0.01282   -0.01219
 11 Cu   -0.01770   -0.00558    0.02331
 12 Cu    0.07849   -0.00392    0.02553
 13 Cu   -0.00160    0.11506    0.01542
 14 Cu   -0.00301   -0.00630   -0.00245
 15 Cu    0.20735   -0.14592   -0.19533
 16 Cu    0.03873    0.05613    0.03745
 17 Cu    0.03867   -0.01475    0.05782
 18 Cu    0.00012   -0.00638    0.00488
 19 Cu   -0.01463   -0.13170    0.02548
 20 Cu    0.00657    0.01332    0.05065
 21 Cu    0.09952    0.06040   -0.08103
 22 Cu    0.00263    0.00356    0.00715
 23 Cu    0.00964   -0.00710    0.00974
 24 Cu   -0.08996   -0.01116    0.01370
 25 Cu    0.01861   -0.02983   -0.03556
 26 Cu    0.00868   -0.01170   -0.00409
 27 Cu   -0.00708   -0.00802    0.00475
 28 Cu    0.02528   -0.00282    0.06621
 29 Cu   -0.04877   -0.00577   -0.01258
 30 Cu   -0.00398   -0.00570    0.02483
 31 Cu   -0.04829    0.07814    0.00106
 32 Cu   -0.06091   -0.05816    0.06026
 33 Cu    0.00169    0.07714   -0.11925
 34 Cu   -0.00820    0.00729   -0.02122
 35 Cu   -0.01075   -0.14613    0.13687
 36 N     0.24728    0.49834    0.09822
 37 O     0.25561    0.36241   -0.00443
 38 C     0.26478    0.47163    0.07400
 39 N    -0.18607    0.50351   -0.12682

System 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      2.867950    2.893701   17.972689    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157322    1.624367   19.902559    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495318    2.230604   18.943439    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126308    0.577182   17.441250    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:53:30  -4.77   +inf  -145.683312    2      1      
iter:   2  09:55:08  -5.67  -3.89  -145.682975    2      1      
iter:   3  09:56:48  -6.08  -4.12  -145.682795    2      1      
iter:   4  09:58:27  -5.52  -4.23  -145.682778    2      1      
iter:   5  10:00:06  -6.17  -4.43  -145.682773    2      1      
iter:   6  10:01:46  -6.95  -4.45  -145.682749    2      1      
iter:   7  10:03:25  -6.37  -4.65  -145.682744    2      1      
iter:   8  10:05:04  -6.67  -4.71  -145.682735    2      1      
iter:   9  10:06:43  -6.82  -4.84  -145.682731    2      1      
iter:  10  10:08:19  -7.19  -4.96  -145.682738    2      1      
iter:  11  10:09:54  -7.16  -5.09  -145.682743    2      1      
iter:  12  10:11:29  -7.53  -5.15  -145.682741    2      1      

Converged after 12 iterations.

Dipole moment: (-0.119562, -5.507340, -0.538833) |e|*Ang

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

Kinetic:       -458.257895
Potential:     +337.139805
External:        +0.000000
XC:             -31.257400
Entropy (-ST):   -0.367018
Local:           +6.876257
--------------------------
Free energy:   -145.866250
Extrapolated:  -145.682741

Fermi level: -5.22245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76593    0.22126
  0   207     -5.64820    0.21912
  0   208     -5.53249    0.21265
  0   209     -5.35797    0.17666

  1   206     -5.54463    0.42740
  1   207     -5.30269    0.30689
  1   208     -5.17392    0.16934
  1   209     -5.01903    0.05141



Forces in eV/Ang:
  0 Cu    0.01344    0.00637    0.08066
  1 Cu   -0.00875   -0.03577   -0.16678
  2 Cu    0.00080    0.00089    0.02428
  3 Cu   -0.12588   -0.04782   -0.07949
  4 Cu   -0.06121    0.08563   -0.01707
  5 Cu    0.05024   -0.06544   -0.11423
  6 Cu    0.00194   -0.00244   -0.00311
  7 Cu   -0.00994    0.01281   -0.01146
  8 Cu    0.05952   -0.08703    0.00530
  9 Cu   -0.12914    0.09451   -0.07814
 10 Cu    0.01033    0.01293   -0.01197
 11 Cu   -0.01886   -0.00607    0.02421
 12 Cu    0.07854   -0.00395    0.02524
 13 Cu   -0.00162    0.11505    0.01489
 14 Cu   -0.00308   -0.00645   -0.00188
 15 Cu    0.20700   -0.14684   -0.19616
 16 Cu    0.03868    0.05617    0.03720
 17 Cu    0.03856   -0.01477    0.05725
 18 Cu    0.00032   -0.00629    0.00550
 19 Cu   -0.01593   -0.13151    0.02130
 20 Cu    0.00665    0.01337    0.05035
 21 Cu    0.09948    0.06032   -0.08165
 22 Cu    0.00244    0.00365    0.00724
 23 Cu    0.01005   -0.00702    0.00997
 24 Cu   -0.08994   -0.01123    0.01333
 25 Cu    0.01867   -0.02977   -0.03593
 26 Cu    0.00857   -0.01171   -0.00361
 27 Cu   -0.00682   -0.00826    0.00508
 28 Cu    0.02533   -0.00276    0.06580
 29 Cu   -0.04870   -0.00579   -0.01315
 30 Cu   -0.00407   -0.00577    0.02549
 31 Cu   -0.05036    0.08267    0.00083
 32 Cu   -0.06096   -0.05815    0.05994
 33 Cu    0.00174    0.07720   -0.11974
 34 Cu   -0.00795    0.00746   -0.02123
 35 Cu   -0.00873   -0.14960    0.13742
 36 N     0.29132    0.58543   -0.03914
 37 O     0.28441    0.39988   -0.07016
 38 C     0.20473    0.35004    0.25023
 39 N    -0.19197    0.49934   -0.12818

System 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      2.868216    2.894295   17.971883    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157878    1.624322   19.902335    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495359    2.229835   18.944018    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126216    0.577089   17.441397    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:15:32  -4.89   +inf  -145.683102    2      1      
iter:   2  10:17:12  -5.84  -4.11  -145.683133    2      1      
iter:   3  10:18:51  -6.00  -4.25  -145.683145    2      1      
iter:   4  10:20:30  -5.69  -4.36  -145.683016    2      1      
iter:   5  10:22:10  -6.72  -4.52  -145.683019    2      1      
iter:   6  10:23:49  -6.30  -4.50  -145.683002    2      1      
iter:   7  10:25:28  -6.60  -4.66  -145.682999    2      1      
iter:   8  10:27:04  -7.35  -4.57  -145.682989    2      1      
iter:   9  10:28:39  -6.93  -4.62  -145.682972    2      1      
iter:  10  10:30:09  -6.73  -4.85  -145.682976    2      1      
iter:  11  10:31:42  -7.61  -5.15  -145.682978    2      1      

Converged after 11 iterations.

Dipole moment: (-0.118753, -5.510180, -0.534794) |e|*Ang

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

Kinetic:       -458.311169
Potential:     +337.180893
External:        +0.000000
XC:             -31.244227
Entropy (-ST):   -0.367071
Local:           +6.875061
--------------------------
Free energy:   -145.866513
Extrapolated:  -145.682978

Fermi level: -5.21800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76104    0.22125
  0   207     -5.64373    0.21912
  0   208     -5.52803    0.21265
  0   209     -5.35291    0.17644

  1   206     -5.54002    0.42737
  1   207     -5.29837    0.30701
  1   208     -5.16955    0.16942
  1   209     -5.01442    0.05133



Forces in eV/Ang:
  0 Cu    0.01361    0.00618    0.07999
  1 Cu   -0.00840   -0.03610   -0.16632
  2 Cu    0.00037    0.00132    0.02424
  3 Cu   -0.12769   -0.04742   -0.08088
  4 Cu   -0.06134    0.08565   -0.01744
  5 Cu    0.04999   -0.06525   -0.11403
  6 Cu    0.00191   -0.00236   -0.00268
  7 Cu   -0.00996    0.01285   -0.01058
  8 Cu    0.05956   -0.08679    0.00484
  9 Cu   -0.12913    0.09463   -0.07791
 10 Cu    0.01086    0.01251   -0.01180
 11 Cu   -0.01634   -0.00545    0.02394
 12 Cu    0.07852   -0.00403    0.02480
 13 Cu   -0.00158    0.11487    0.01532
 14 Cu   -0.00235   -0.00668   -0.00249
 15 Cu    0.20804   -0.14515   -0.19482
 16 Cu    0.03881    0.05600    0.03666
 17 Cu    0.03894   -0.01483    0.05758
 18 Cu   -0.00011   -0.00584    0.00465
 19 Cu   -0.01520   -0.13260    0.02815
 20 Cu    0.00638    0.01353    0.04992
 21 Cu    0.09929    0.06072   -0.08117
 22 Cu    0.00277    0.00366    0.00763
 23 Cu    0.00981   -0.00714    0.01177
 24 Cu   -0.09009   -0.01113    0.01303
 25 Cu    0.01830   -0.02997   -0.03591
 26 Cu    0.00853   -0.01197   -0.00402
 27 Cu   -0.00756   -0.00788    0.00617
 28 Cu    0.02536   -0.00293    0.06546
 29 Cu   -0.04889   -0.00581   -0.01270
 30 Cu   -0.00359   -0.00568    0.02446
 31 Cu   -0.04727    0.07560    0.00226
 32 Cu   -0.06078   -0.05805    0.05947
 33 Cu    0.00181    0.07712   -0.11947
 34 Cu   -0.00888    0.00730   -0.02103
 35 Cu   -0.01244   -0.14502    0.13906
 36 N     0.24754    0.50525    0.08689
 37 O     0.25505    0.35593    0.00681
 38 C     0.26158    0.46457    0.07731
 39 N    -0.18624    0.50601   -0.13120

System 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      2.868113    2.894512   17.971720    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158055    1.624086   19.902472    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495416    2.229580   18.943961    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126095    0.577205   17.441431    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:35:45  -5.60   +inf  -145.683050    2      1      
iter:   2  10:37:24  -6.56  -4.08  -145.683078    2      1      
iter:   3  10:39:04  -6.92  -4.41  -145.683094    2      1      
iter:   4  10:40:42  -6.13  -4.54  -145.682971    2      1      
iter:   5  10:42:19  -6.89  -4.90  -145.682973    2      1      
iter:   6  10:43:55  -7.14  -4.92  -145.682987    2      1      
iter:   7  10:45:31  -7.50  -5.18  -145.682981    2      1      

Converged after 7 iterations.

Dipole moment: (-0.119545, -5.509383, -0.534384) |e|*Ang

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

Kinetic:       -458.381135
Potential:     +337.242720
External:        +0.000000
XC:             -31.231486
Entropy (-ST):   -0.367063
Local:           +6.870452
--------------------------
Free energy:   -145.866513
Extrapolated:  -145.682981

Fermi level: -5.21731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76028    0.22125
  0   207     -5.64304    0.21912
  0   208     -5.52727    0.21264
  0   209     -5.35218    0.17642

  1   206     -5.53928    0.42736
  1   207     -5.29771    0.30704
  1   208     -5.16887    0.16943
  1   209     -5.01372    0.05133



Forces in eV/Ang:
  0 Cu    0.01358    0.00621    0.08153
  1 Cu   -0.00852   -0.03616   -0.16580
  2 Cu    0.00052    0.00091    0.02354
  3 Cu   -0.12791   -0.04791   -0.08037
  4 Cu   -0.06136    0.08565   -0.01613
  5 Cu    0.04999   -0.06527   -0.11349
  6 Cu    0.00190   -0.00225   -0.00338
  7 Cu   -0.01023    0.01267   -0.01019
  8 Cu    0.05953   -0.08687    0.00618
  9 Cu   -0.12919    0.09467   -0.07744
 10 Cu    0.01069    0.01277   -0.01260
 11 Cu   -0.01806   -0.00641    0.02455
 12 Cu    0.07849   -0.00406    0.02621
 13 Cu   -0.00160    0.11477    0.01586
 14 Cu   -0.00253   -0.00676   -0.00252
 15 Cu    0.20744   -0.14566   -0.19432
 16 Cu    0.03871    0.05602    0.03802
 17 Cu    0.03887   -0.01481    0.05811
 18 Cu    0.00013   -0.00593    0.00454
 19 Cu   -0.01506   -0.13078    0.02523
 20 Cu    0.00648    0.01351    0.05121
 21 Cu    0.09932    0.06070   -0.08083
 22 Cu    0.00259    0.00390    0.00713
 23 Cu    0.01024   -0.00693    0.01159
 24 Cu   -0.09003   -0.01119    0.01432
 25 Cu    0.01843   -0.03001   -0.03542
 26 Cu    0.00849   -0.01215   -0.00449
 27 Cu   -0.00761   -0.00787    0.00634
 28 Cu    0.02547   -0.00286    0.06674
 29 Cu   -0.04881   -0.00573   -0.01225
 30 Cu   -0.00384   -0.00566    0.02470
 31 Cu   -0.04766    0.07883    0.00008
 32 Cu   -0.06082   -0.05799    0.06075
 33 Cu    0.00186    0.07723   -0.11899
 34 Cu   -0.00851    0.00755   -0.02179
 35 Cu   -0.01070   -0.14749    0.13879
 36 N     0.24844    0.50155    0.08165
 37 O     0.26444    0.35865   -0.00642
 38 C     0.26889    0.46791    0.06855
 39 N    -0.18767    0.50579   -0.12689

System 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      2.868029    2.894402   17.971761    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157902    1.624146   19.902378    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495303    2.229642   18.944054    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126062    0.577288   17.441472    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:53:06  -5.83   +inf  -145.683061    2      1      
iter:   2  10:54:40  -7.01  -4.28  -145.683006    2      1      
iter:   3  10:56:17  -6.62  -4.42  -145.682936    2      1      
iter:   4  10:57:54  -6.98  -4.90  -145.682940    2      1      
iter:   5  10:59:30  -7.06  -5.11  -145.682941    2      1      
iter:   6  11:01:07  -7.44  -5.25  -145.682938    2      1      

Converged after 6 iterations.

Dipole moment: (-0.119991, -5.508360, -0.534339) |e|*Ang

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

Kinetic:       -458.336493
Potential:     +337.198486
External:        +0.000000
XC:             -31.238517
Entropy (-ST):   -0.367064
Local:           +6.877118
--------------------------
Free energy:   -145.866470
Extrapolated:  -145.682938

Fermi level: -5.21742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76038    0.22125
  0   207     -5.64312    0.21912
  0   208     -5.52745    0.21265
  0   209     -5.35235    0.17645

  1   206     -5.53940    0.42736
  1   207     -5.29780    0.30701
  1   208     -5.16897    0.16942
  1   209     -5.01385    0.05133



Forces in eV/Ang:
  0 Cu    0.01360    0.00620    0.08112
  1 Cu   -0.00845   -0.03616   -0.16633
  2 Cu    0.00071    0.00097    0.02404
  3 Cu   -0.12629   -0.04767   -0.08145
  4 Cu   -0.06129    0.08565   -0.01647
  5 Cu    0.04995   -0.06529   -0.11389
  6 Cu    0.00172   -0.00227   -0.00322
  7 Cu   -0.00976    0.01253   -0.01281
  8 Cu    0.05961   -0.08678    0.00592
  9 Cu   -0.12919    0.09467   -0.07773
 10 Cu    0.01059    0.01268   -0.01224
 11 Cu   -0.01777   -0.00543    0.02217
 12 Cu    0.07849   -0.00409    0.02587
 13 Cu   -0.00162    0.11482    0.01541
 14 Cu   -0.00256   -0.00677   -0.00276
 15 Cu    0.20477   -0.14486   -0.19522
 16 Cu    0.03877    0.05597    0.03770
 17 Cu    0.03896   -0.01487    0.05771
 18 Cu    0.00025   -0.00595    0.00456
 19 Cu   -0.01457   -0.13190    0.02512
 20 Cu    0.00630    0.01353    0.05094
 21 Cu    0.09928    0.06075   -0.08116
 22 Cu    0.00260    0.00388    0.00699
 23 Cu    0.00984   -0.00684    0.00891
 24 Cu   -0.09002   -0.01114    0.01408
 25 Cu    0.01841   -0.02995   -0.03566
 26 Cu    0.00830   -0.01188   -0.00413
 27 Cu   -0.00705   -0.00815    0.00368
 28 Cu    0.02535   -0.00290    0.06649
 29 Cu   -0.04884   -0.00573   -0.01273
 30 Cu   -0.00378   -0.00557    0.02455
 31 Cu   -0.04903    0.07843    0.00098
 32 Cu   -0.06074   -0.05802    0.06052
 33 Cu    0.00188    0.07717   -0.11937
 34 Cu   -0.00840    0.00731   -0.02135
 35 Cu   -0.01080   -0.14638    0.13685
 36 N     0.24912    0.50291    0.09183
 37 O     0.25434    0.36382   -0.00459
 38 C     0.26364    0.47645    0.06761
 39 N    -0.18510    0.50252   -0.13126

System 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      2.867485    2.893198   17.972591    ( 0.0000,  0.0000,  0.0000)
  37 O      2.156336    1.625036   19.901586    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494304    2.230723   18.944854    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126134    0.577575   17.441883    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:10:01  -4.42   +inf  -145.684170    3      1      
iter:   2  11:11:40  -5.28  -3.60  -145.682886    2      1      
iter:   3  11:13:20  -5.78  -3.91  -145.682518    2      1      
iter:   4  11:14:59  -5.40  -4.05  -145.682523    3      1      
iter:   5  11:16:38  -5.82  -4.21  -145.682490    2      1      
iter:   6  11:18:18  -6.23  -4.26  -145.682444    2      1      
iter:   7  11:19:58  -6.32  -4.60  -145.682419    2      1      
iter:   8  11:21:37  -6.84  -4.80  -145.682401    2      1      
iter:   9  11:23:14  -7.51  -4.83  -145.682396    2      1      

Converged after 9 iterations.

Dipole moment: (-0.121675, -5.505116, -0.534338) |e|*Ang

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

Kinetic:       -458.182563
Potential:     +337.068109
External:        +0.000000
XC:             -31.276827
Entropy (-ST):   -0.367140
Local:           +6.892455
--------------------------
Free energy:   -145.865966
Extrapolated:  -145.682396

Fermi level: -5.21801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76114    0.22125
  0   207     -5.64356    0.21911
  0   208     -5.52801    0.21264
  0   209     -5.35294    0.17645

  1   206     -5.53991    0.42735
  1   207     -5.29839    0.30702
  1   208     -5.16957    0.16943
  1   209     -5.01453    0.05138



Forces in eV/Ang:
  0 Cu    0.01330    0.00645    0.07862
  1 Cu   -0.00887   -0.03539   -0.16762
  2 Cu    0.00070    0.00242    0.02613
  3 Cu   -0.12407   -0.04731   -0.07842
  4 Cu   -0.06104    0.08547   -0.01879
  5 Cu    0.05028   -0.06540   -0.11502
  6 Cu    0.00195   -0.00284   -0.00115
  7 Cu   -0.01116    0.01399   -0.01230
  8 Cu    0.05947   -0.08697    0.00368
  9 Cu   -0.12890    0.09418   -0.07887
 10 Cu    0.01074    0.01227   -0.01033
 11 Cu   -0.01795   -0.00732    0.02369
 12 Cu    0.07857   -0.00383    0.02335
 13 Cu   -0.00137    0.11522    0.01407
 14 Cu   -0.00245   -0.00525   -0.00043
 15 Cu    0.20386   -0.14609   -0.19502
 16 Cu    0.03870    0.05633    0.03541
 17 Cu    0.03853   -0.01451    0.05657
 18 Cu    0.00034   -0.00648    0.00712
 19 Cu   -0.01303   -0.13031    0.02411
 20 Cu    0.00681    0.01321    0.04874
 21 Cu    0.09956    0.06007   -0.08239
 22 Cu    0.00298    0.00317    0.00908
 23 Cu    0.00912   -0.00697    0.00918
 24 Cu   -0.08983   -0.01119    0.01171
 25 Cu    0.01853   -0.02960   -0.03695
 26 Cu    0.00821   -0.01093   -0.00176
 27 Cu   -0.00741   -0.00805    0.00453
 28 Cu    0.02515   -0.00285    0.06425
 29 Cu   -0.04876   -0.00597   -0.01380
 30 Cu   -0.00406   -0.00663    0.02794
 31 Cu   -0.05254    0.08198    0.00762
 32 Cu   -0.06109   -0.05822    0.05837
 33 Cu    0.00137    0.07683   -0.12047
 34 Cu   -0.00898    0.00669   -0.01976
 35 Cu   -0.00966   -0.14819    0.13754
 36 N     0.26718    0.55875    0.03311
 37 O     0.22371    0.32543    0.07465
 38 C     0.26333    0.47414    0.05142
 39 N    -0.18729    0.49637   -0.14124

System 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      2.867920    2.894282   17.971756    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157646    1.624190   19.902327    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495168    2.229777   18.944117    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126029    0.577356   17.441583    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:33:51  -4.39   +inf  -145.684321    3      1      
iter:   2  11:35:30  -5.35  -3.64  -145.683829    2      1      
iter:   3  11:37:08  -5.77  -3.81  -145.683551    2      1      
iter:   4  11:38:48  -5.11  -3.94  -145.682927    3      1      
iter:   5  11:40:27  -5.66  -4.22  -145.682892    2      1      
iter:   6  11:42:06  -6.14  -4.25  -145.682843    2      1      
iter:   7  11:43:34  -6.32  -4.53  -145.682842    2      1      
iter:   8  11:45:00  -6.58  -4.72  -145.682874    2      1      
iter:   9  11:46:25  -7.24  -4.78  -145.682884    2      1      
iter:  10  11:47:49  -6.95  -4.76  -145.682864    2      1      
iter:  11  11:49:12  -6.98  -4.92  -145.682860    2      1      
iter:  12  11:50:35  -8.00  -5.04  -145.682857    2      1      

Converged after 12 iterations.

Dipole moment: (-0.120189, -5.507794, -0.533688) |e|*Ang

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

Kinetic:       -458.239946
Potential:     +337.123694
External:        +0.000000
XC:             -31.248142
Entropy (-ST):   -0.367064
Local:           +6.865069
--------------------------
Free energy:   -145.866389
Extrapolated:  -145.682857

Fermi level: -5.21696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75994    0.22125
  0   207     -5.64267    0.21912
  0   208     -5.52709    0.21266
  0   209     -5.35202    0.17649

  1   206     -5.53898    0.42737
  1   207     -5.29733    0.30700
  1   208     -5.16850    0.16941
  1   209     -5.01339    0.05133



Forces in eV/Ang:
  0 Cu    0.01361    0.00634    0.07991
  1 Cu   -0.00848   -0.03593   -0.16671
  2 Cu    0.00062    0.00105    0.02447
  3 Cu   -0.12420   -0.04680   -0.08051
  4 Cu   -0.06124    0.08566   -0.01762
  5 Cu    0.05003   -0.06530   -0.11440
  6 Cu    0.00181   -0.00231   -0.00245
  7 Cu   -0.00982    0.01263   -0.01265
  8 Cu    0.05958   -0.08690    0.00469
  9 Cu   -0.12915    0.09451   -0.07831
 10 Cu    0.01056    0.01260   -0.01124
 11 Cu   -0.01857   -0.00565    0.02217
 12 Cu    0.07849   -0.00394    0.02476
 13 Cu   -0.00165    0.11498    0.01482
 14 Cu   -0.00278   -0.00646   -0.00149
 15 Cu    0.20303   -0.14280   -0.19353
 16 Cu    0.03875    0.05599    0.03655
 17 Cu    0.03886   -0.01490    0.05713
 18 Cu    0.00022   -0.00624    0.00520
 19 Cu   -0.01405   -0.13251    0.02638
 20 Cu    0.00644    0.01342    0.04971
 21 Cu    0.09931    0.06057   -0.08162
 22 Cu    0.00235    0.00368    0.00783
 23 Cu    0.01041   -0.00756    0.00916
 24 Cu   -0.09008   -0.01114    0.01280
 25 Cu    0.01844   -0.02985   -0.03643
 26 Cu    0.00870   -0.01182   -0.00391
 27 Cu   -0.00714   -0.00794    0.00343
 28 Cu    0.02533   -0.00289    0.06529
 29 Cu   -0.04879   -0.00574   -0.01308
 30 Cu   -0.00383   -0.00546    0.02553
 31 Cu   -0.04894    0.07870   -0.00089
 32 Cu   -0.06084   -0.05813    0.05932
 33 Cu    0.00183    0.07709   -0.11991
 34 Cu   -0.00808    0.00732   -0.02070
 35 Cu   -0.01035   -0.14825    0.13792
 36 N     0.24818    0.50330    0.07675
 37 O     0.26222    0.35308    0.01082
 38 C     0.27123    0.47170    0.05903
 39 N    -0.18274    0.50346   -0.13375

System 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      2.867903    2.894374   17.971565    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157831    1.624097   19.902439    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495271    2.229636   18.944033    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126024    0.577406   17.441563    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:55:34  -5.70   +inf  -145.682957    2      1      
iter:   2  11:57:00  -6.82  -4.28  -145.682936    2      1      
iter:   3  11:58:25  -6.91  -4.40  -145.682913    2      1      
iter:   4  11:59:48  -6.57  -4.59  -145.682878    2      1      
iter:   5  12:01:12  -6.98  -4.94  -145.682874    2      1      
iter:   6  12:02:36  -7.19  -4.99  -145.682877    2      1      
iter:   7  12:04:03  -7.48  -5.21  -145.682877    2      1      

Converged after 7 iterations.

Dipole moment: (-0.120561, -5.507463, -0.533963) |e|*Ang

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

Kinetic:       -458.305626
Potential:     +337.172956
External:        +0.000000
XC:             -31.238375
Entropy (-ST):   -0.367070
Local:           +6.871702
--------------------------
Free energy:   -145.866412
Extrapolated:  -145.682877

Fermi level: -5.21711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76003    0.22125
  0   207     -5.64282    0.21912
  0   208     -5.52721    0.21265
  0   209     -5.35210    0.17647

  1   206     -5.53912    0.42737
  1   207     -5.29749    0.30702
  1   208     -5.16866    0.16942
  1   209     -5.01353    0.05133



Forces in eV/Ang:
  0 Cu    0.01359    0.00625    0.08006
  1 Cu   -0.00841   -0.03605   -0.16654
  2 Cu    0.00089    0.00101    0.02471
  3 Cu   -0.12545   -0.04743   -0.07951
  4 Cu   -0.06134    0.08564   -0.01755
  5 Cu    0.05003   -0.06532   -0.11428
  6 Cu    0.00188   -0.00224   -0.00257
  7 Cu   -0.01008    0.01277   -0.01075
  8 Cu    0.05959   -0.08687    0.00478
  9 Cu   -0.12919    0.09466   -0.07819
 10 Cu    0.01066    0.01287   -0.01128
 11 Cu   -0.01811   -0.00589    0.02425
 12 Cu    0.07855   -0.00401    0.02479
 13 Cu   -0.00169    0.11494    0.01500
 14 Cu   -0.00265   -0.00660   -0.00152
 15 Cu    0.20444   -0.14474   -0.19334
 16 Cu    0.03877    0.05600    0.03669
 17 Cu    0.03890   -0.01493    0.05741
 18 Cu    0.00034   -0.00626    0.00554
 19 Cu   -0.01453   -0.13105    0.02519
 20 Cu    0.00641    0.01353    0.04979
 21 Cu    0.09928    0.06063   -0.08161
 22 Cu    0.00236    0.00391    0.00789
 23 Cu    0.01019   -0.00691    0.01134
 24 Cu   -0.09011   -0.01114    0.01288
 25 Cu    0.01842   -0.02985   -0.03619
 26 Cu    0.00829   -0.01193   -0.00365
 27 Cu   -0.00739   -0.00821    0.00619
 28 Cu    0.02539   -0.00293    0.06539
 29 Cu   -0.04885   -0.00579   -0.01302
 30 Cu   -0.00401   -0.00568    0.02568
 31 Cu   -0.04851    0.07862    0.00077
 32 Cu   -0.06082   -0.05806    0.05938
 33 Cu    0.00190    0.07712   -0.11977
 34 Cu   -0.00824    0.00726   -0.02071
 35 Cu   -0.01068   -0.14694    0.13843
 36 N     0.24715    0.49799    0.09031
 37 O     0.26408    0.36025   -0.00338
 38 C     0.26934    0.47165    0.06323
 39 N    -0.18426    0.50141   -0.13746

System 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      2.867794    2.894364   17.971496    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157933    1.624041   19.902397    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495280    2.229530   18.943978    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125974    0.577485   17.441450    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:08:12  -5.79   +inf  -145.682874    2      1      
iter:   2  12:09:54  -6.97  -4.40  -145.682905    2      1      
iter:   3  12:11:36  -7.56  -4.57  -145.682908    2      1      

Converged after 3 iterations.

Dipole moment: (-0.120864, -5.505534, -0.534493) |e|*Ang

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

Kinetic:       -458.531802
Potential:     +337.375934
External:        +0.000000
XC:             -31.218999
Entropy (-ST):   -0.367035
Local:           +6.875477
--------------------------
Free energy:   -145.866425
Extrapolated:  -145.682908

Fermi level: -5.21665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75959    0.22125
  0   207     -5.64227    0.21912
  0   208     -5.52639    0.21262
  0   209     -5.35123    0.17632

  1   206     -5.53839    0.42733
  1   207     -5.29717    0.30714
  1   208     -5.16825    0.16947
  1   209     -5.01305    0.05132



Forces in eV/Ang:
  0 Cu    0.01320    0.00660    0.08549
  1 Cu   -0.00991   -0.03513   -0.16454
  2 Cu    0.00042    0.00160    0.02117
  3 Cu   -0.12572   -0.04568   -0.08238
  4 Cu   -0.06075    0.08568   -0.01175
  5 Cu    0.05044   -0.06562   -0.11179
  6 Cu    0.00187   -0.00336   -0.00569
  7 Cu   -0.00871    0.01233   -0.01429
  8 Cu    0.05930   -0.08730    0.01035
  9 Cu   -0.12914    0.09356   -0.07553
 10 Cu    0.00954    0.01246   -0.01538
 11 Cu   -0.01732   -0.00606    0.02029
 12 Cu    0.07826   -0.00370    0.02996
 13 Cu   -0.00130    0.11506    0.01718
 14 Cu   -0.00379   -0.00584   -0.00591
 15 Cu    0.20307   -0.14386   -0.19566
 16 Cu    0.03840    0.05665    0.04205
 17 Cu    0.03786   -0.01401    0.05948
 18 Cu   -0.00027   -0.00630    0.00040
 19 Cu   -0.01633   -0.13240    0.02399
 20 Cu    0.00718    0.01257    0.05552
 21 Cu    0.10007    0.05965   -0.07921
 22 Cu    0.00295    0.00287    0.00376
 23 Cu    0.00868   -0.00839    0.00643
 24 Cu   -0.08940   -0.01137    0.01834
 25 Cu    0.01943   -0.02991   -0.03371
 26 Cu    0.00969   -0.01085   -0.00705
 27 Cu   -0.00678   -0.00650    0.00156
 28 Cu    0.02519   -0.00241    0.07059
 29 Cu   -0.04832   -0.00545   -0.01055
 30 Cu   -0.00332   -0.00531    0.02105
 31 Cu   -0.04758    0.07835   -0.00191
 32 Cu   -0.06131   -0.05834    0.06513
 33 Cu    0.00107    0.07726   -0.11706
 34 Cu   -0.00769    0.00726   -0.02500
 35 Cu   -0.01054   -0.14720    0.13442
 36 N     0.24381    0.49035    0.09916
 37 O     0.26312    0.35908   -0.00836
 38 C     0.26561    0.46887    0.06117
 39 N    -0.18881    0.50503   -0.12105

System 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      2.867524    2.894243   17.971532    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157887    1.623974   19.902230    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495110    2.229427   18.943954    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125800    0.577731   17.441368    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.29   +inf  -145.687143    3      1      
iter:   2  12:27:30  -5.54  -3.56  -145.684657    2      1      
iter:   3  12:29:13  -5.80  -3.75  -145.683649    2      1      
iter:   4  12:30:52  -5.10  -3.87  -145.682875    3      1      
iter:   5  12:32:30  -5.39  -4.33  -145.682768    2      1      
iter:   6  12:34:08  -5.77  -4.72  -145.682773    2      1      
iter:   7  12:35:46  -6.50  -5.14  -145.682765    2      1      
iter:   8  12:37:23  -7.14  -5.33  -145.682757    2      1      
iter:   9  12:39:02  -7.80  -5.44  -145.682757    2      1      

Converged after 9 iterations.

Dipole moment: (-0.122586, -5.503960, -0.533858) |e|*Ang

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

Kinetic:       -458.346492
Potential:     +337.209078
External:        +0.000000
XC:             -31.239440
Entropy (-ST):   -0.367086
Local:           +6.877641
--------------------------
Free energy:   -145.866300
Extrapolated:  -145.682757

Fermi level: -5.21704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75994    0.22125
  0   207     -5.64272    0.21912
  0   208     -5.52707    0.21265
  0   209     -5.35194    0.17644

  1   206     -5.53897    0.42736
  1   207     -5.29741    0.30701
  1   208     -5.16865    0.16948
  1   209     -5.01349    0.05135



Forces in eV/Ang:
  0 Cu    0.01347    0.00632    0.08082
  1 Cu   -0.00874   -0.03582   -0.16625
  2 Cu    0.00065    0.00142    0.02363
  3 Cu   -0.12807   -0.04910   -0.08149
  4 Cu   -0.06119    0.08560   -0.01677
  5 Cu    0.05018   -0.06536   -0.11381
  6 Cu    0.00182   -0.00243   -0.00306
  7 Cu   -0.01055    0.01304   -0.01129
  8 Cu    0.05953   -0.08690    0.00559
  9 Cu   -0.12911    0.09443   -0.07771
 10 Cu    0.01050    0.01241   -0.01236
 11 Cu   -0.01790   -0.00648    0.02351
 12 Cu    0.07851   -0.00395    0.02541
 13 Cu   -0.00157    0.11495    0.01532
 14 Cu   -0.00258   -0.00633   -0.00256
 15 Cu    0.20377   -0.14503   -0.19352
 16 Cu    0.03871    0.05614    0.03745
 17 Cu    0.03866   -0.01467    0.05776
 18 Cu    0.00022   -0.00605    0.00437
 19 Cu   -0.01494   -0.12893    0.02368
 20 Cu    0.00657    0.01335    0.05065
 21 Cu    0.09946    0.06038   -0.08115
 22 Cu    0.00262    0.00362    0.00749
 23 Cu    0.00944   -0.00659    0.01020
 24 Cu   -0.08995   -0.01117    0.01367
 25 Cu    0.01862   -0.02988   -0.03572
 26 Cu    0.00846   -0.01166   -0.00401
 27 Cu   -0.00752   -0.00797    0.00530
 28 Cu    0.02531   -0.00288    0.06610
 29 Cu   -0.04876   -0.00573   -0.01264
 30 Cu   -0.00386   -0.00567    0.02505
 31 Cu   -0.04825    0.07890    0.00134
 32 Cu   -0.06092   -0.05811    0.06030
 33 Cu    0.00163    0.07710   -0.11925
 34 Cu   -0.00837    0.00708   -0.02162
 35 Cu   -0.01042   -0.14641    0.13770
 36 N     0.24754    0.49921    0.09191
 37 O     0.25473    0.35385    0.00515
 38 C     0.26722    0.47856    0.05496
 39 N    -0.18579    0.49976   -0.13079

System 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      2.865799    2.893614   17.971603    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157433    1.623387   19.901394    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493992    2.228949   18.943702    ( 0.0000,  0.0000,  0.0000)
  39 N      1.124752    0.579159   17.440631    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:43:09  -4.64   +inf  -145.683609    2      1      
iter:   2  12:44:51  -5.57  -3.70  -145.682536    2      1      
iter:   3  12:46:33  -5.97  -4.04  -145.682182    2      1      
iter:   4  12:48:17  -5.89  -4.24  -145.682123    2      1      
iter:   5  12:50:00  -6.06  -4.37  -145.682078    2      1      
iter:   6  12:51:42  -6.38  -4.45  -145.682093    2      1      
iter:   7  12:53:25  -6.59  -4.78  -145.682101    2      1      
iter:   8  12:55:08  -6.43  -4.86  -145.682117    2      1      
iter:   9  12:56:51  -7.21  -4.97  -145.682115    2      1      
iter:  10  12:58:33  -7.05  -5.04  -145.682086    2      1      
iter:  11  13:00:13  -7.32  -5.17  -145.682077    2      1      
iter:  12  13:01:51  -7.89  -5.21  -145.682083    2      1      

Converged after 12 iterations.

Dipole moment: (-0.131617, -5.489288, -0.533067) |e|*Ang

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

Kinetic:       -458.187783
Potential:     +337.081736
External:        +0.000000
XC:             -31.271895
Entropy (-ST):   -0.367104
Local:           +6.879410
--------------------------
Free energy:   -145.865635
Extrapolated:  -145.682083

Fermi level: -5.21604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75882    0.22125
  0   207     -5.64157    0.21911
  0   208     -5.52607    0.21265
  0   209     -5.35125    0.17655

  1   206     -5.53787    0.42734
  1   207     -5.29632    0.30692
  1   208     -5.16777    0.16960
  1   209     -5.01265    0.05142



Forces in eV/Ang:
  0 Cu    0.01345    0.00631    0.08079
  1 Cu   -0.00877   -0.03574   -0.16635
  2 Cu    0.00092    0.00181    0.02347
  3 Cu   -0.13502   -0.05606   -0.08735
  4 Cu   -0.06126    0.08557   -0.01678
  5 Cu    0.05024   -0.06549   -0.11388
  6 Cu    0.00224   -0.00248   -0.00300
  7 Cu   -0.01156    0.01379   -0.01132
  8 Cu    0.05958   -0.08691    0.00557
  9 Cu   -0.12912    0.09449   -0.07795
 10 Cu    0.01038    0.01272   -0.01239
 11 Cu   -0.01835   -0.00687    0.02482
 12 Cu    0.07856   -0.00398    0.02540
 13 Cu   -0.00165    0.11498    0.01517
 14 Cu   -0.00303   -0.00597   -0.00262
 15 Cu    0.19625   -0.14365   -0.18875
 16 Cu    0.03871    0.05610    0.03746
 17 Cu    0.03862   -0.01479    0.05775
 18 Cu    0.00034   -0.00641    0.00487
 19 Cu   -0.01503   -0.11988    0.01555
 20 Cu    0.00652    0.01342    0.05064
 21 Cu    0.09945    0.06035   -0.08139
 22 Cu    0.00253    0.00360    0.00746
 23 Cu    0.00915   -0.00622    0.01022
 24 Cu   -0.08998   -0.01113    0.01358
 25 Cu    0.01871   -0.02984   -0.03580
 26 Cu    0.00858   -0.01174   -0.00395
 27 Cu   -0.00800   -0.00810    0.00606
 28 Cu    0.02537   -0.00293    0.06604
 29 Cu   -0.04878   -0.00581   -0.01281
 30 Cu   -0.00436   -0.00568    0.02538
 31 Cu   -0.04964    0.08060    0.00466
 32 Cu   -0.06088   -0.05808    0.06021
 33 Cu    0.00170    0.07712   -0.11947
 34 Cu   -0.00825    0.00695   -0.02156
 35 Cu   -0.00963   -0.14633    0.13798
 36 N     0.26671    0.51210    0.06224
 37 O     0.24106    0.32406    0.06488
 38 C     0.27978    0.48690    0.04125
 39 N    -0.16798    0.47542   -0.12601

System 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      2.867289    2.894126   17.971559    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157810    1.623891   19.902129    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494947    2.229370   18.943934    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125650    0.577928   17.441279    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:05:58  -4.78   +inf  -145.682685    2      1      
iter:   2  13:07:40  -5.72  -3.82  -145.682647    2      1      
iter:   3  13:09:23  -6.15  -4.13  -145.682742    2      1      
iter:   4  13:11:05  -5.93  -4.33  -145.682683    2      1      
iter:   5  13:12:48  -6.20  -4.48  -145.682707    2      1      
iter:   6  13:14:30  -6.58  -4.53  -145.682654    2      1      
iter:   7  13:16:13  -6.75  -4.81  -145.682649    2      1      
iter:   8  13:17:55  -6.57  -4.91  -145.682650    2      1      
iter:   9  13:19:38  -7.27  -4.99  -145.682653    2      1      
iter:  10  13:21:19  -7.08  -5.07  -145.682660    2      1      
iter:  11  13:23:00  -7.49  -5.26  -145.682664    2      1      

Converged after 11 iterations.

Dipole moment: (-0.123803, -5.501803, -0.533419) |e|*Ang

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

Kinetic:       -458.252971
Potential:     +337.134002
External:        +0.000000
XC:             -31.250247
Entropy (-ST):   -0.367069
Local:           +6.870086
--------------------------
Free energy:   -145.866199
Extrapolated:  -145.682664

Fermi level: -5.21645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75931    0.22125
  0   207     -5.64212    0.21912
  0   208     -5.52655    0.21265
  0   209     -5.35150    0.17649

  1   206     -5.53839    0.42736
  1   207     -5.29682    0.30701
  1   208     -5.16805    0.16947
  1   209     -5.01291    0.05135



Forces in eV/Ang:
  0 Cu    0.01350    0.00638    0.08075
  1 Cu   -0.00875   -0.03574   -0.16633
  2 Cu    0.00087    0.00108    0.02459
  3 Cu   -0.12735   -0.04756   -0.08244
  4 Cu   -0.06117    0.08562   -0.01676
  5 Cu    0.05017   -0.06542   -0.11397
  6 Cu    0.00179   -0.00243   -0.00287
  7 Cu   -0.00884    0.01219   -0.01212
  8 Cu    0.05954   -0.08694    0.00550
  9 Cu   -0.12915    0.09436   -0.07782
 10 Cu    0.01027    0.01266   -0.01151
 11 Cu   -0.01828   -0.00595    0.02157
 12 Cu    0.07847   -0.00390    0.02546
 13 Cu   -0.00160    0.11506    0.01524
 14 Cu   -0.00306   -0.00625   -0.00191
 15 Cu    0.20127   -0.14235   -0.19365
 16 Cu    0.03869    0.05609    0.03738
 17 Cu    0.03865   -0.01473    0.05760
 18 Cu    0.00036   -0.00632    0.00482
 19 Cu   -0.01496   -0.12932    0.02512
 20 Cu    0.00655    0.01330    0.05056
 21 Cu    0.09950    0.06034   -0.08122
 22 Cu    0.00256    0.00347    0.00728
 23 Cu    0.01033   -0.00770    0.00951
 24 Cu   -0.08995   -0.01115    0.01361
 25 Cu    0.01863   -0.02982   -0.03590
 26 Cu    0.00870   -0.01158   -0.00413
 27 Cu   -0.00675   -0.00807    0.00397
 28 Cu    0.02531   -0.00284    0.06608
 29 Cu   -0.04874   -0.00574   -0.01266
 30 Cu   -0.00386   -0.00549    0.02518
 31 Cu   -0.04997    0.07913    0.00009
 32 Cu   -0.06090   -0.05813    0.06017
 33 Cu    0.00166    0.07708   -0.11939
 34 Cu   -0.00796    0.00711   -0.02112
 35 Cu   -0.01072   -0.14742    0.13719
 36 N     0.24866    0.49896    0.08391
 37 O     0.25276    0.35020    0.02153
 38 C     0.27174    0.48208    0.05255
 39 N    -0.17848    0.49724   -0.13046

System 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      2.867581    2.894172   17.971522    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157823    1.624047   19.902400    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495161    2.229545   18.944023    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125916    0.577669   17.441424    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:28:52  -5.87   +inf  -145.682667    2      1      
iter:   2  13:30:35  -6.83  -4.35  -145.682727    2      1      
iter:   3  13:32:17  -7.17  -4.61  -145.682769    2      1      
iter:   4  13:33:59  -6.97  -4.72  -145.682762    2      1      
iter:   5  13:35:42  -7.14  -4.88  -145.682773    2      1      
iter:   6  13:37:21  -7.47  -4.97  -145.682765    2      1      

Converged after 6 iterations.

Dipole moment: (-0.122303, -5.504640, -0.533922) |e|*Ang

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

Kinetic:       -458.300362
Potential:     +337.171483
External:        +0.000000
XC:             -31.241348
Entropy (-ST):   -0.367075
Local:           +6.871000
--------------------------
Free energy:   -145.866303
Extrapolated:  -145.682765

Fermi level: -5.21699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75987    0.22125
  0   207     -5.64265    0.21912
  0   208     -5.52705    0.21265
  0   209     -5.35194    0.17646

  1   206     -5.53893    0.42736
  1   207     -5.29740    0.30705
  1   208     -5.16857    0.16945
  1   209     -5.01342    0.05134



Forces in eV/Ang:
  0 Cu    0.01344    0.00640    0.08076
  1 Cu   -0.00890   -0.03554   -0.16616
  2 Cu    0.00085    0.00160    0.02419
  3 Cu   -0.12694   -0.04844   -0.08056
  4 Cu   -0.06118    0.08559   -0.01678
  5 Cu    0.05031   -0.06554   -0.11380
  6 Cu    0.00235   -0.00301   -0.00293
  7 Cu   -0.00995    0.01317   -0.01106
  8 Cu    0.05950   -0.08700    0.00549
  9 Cu   -0.12914    0.09431   -0.07797
 10 Cu    0.00999    0.01297   -0.01202
 11 Cu   -0.01828   -0.00628    0.02477
 12 Cu    0.07850   -0.00388    0.02541
 13 Cu   -0.00157    0.11516    0.01516
 14 Cu   -0.00340   -0.00563   -0.00208
 15 Cu    0.20414   -0.14465   -0.19278
 16 Cu    0.03864    0.05616    0.03745
 17 Cu    0.03848   -0.01473    0.05784
 18 Cu    0.00032   -0.00690    0.00526
 19 Cu   -0.01529   -0.12881    0.02304
 20 Cu    0.00666    0.01326    0.05051
 21 Cu    0.09960    0.06020   -0.08130
 22 Cu    0.00277    0.00341    0.00710
 23 Cu    0.01044   -0.00806    0.01111
 24 Cu   -0.08992   -0.01117    0.01347
 25 Cu    0.01874   -0.02976   -0.03588
 26 Cu    0.00902   -0.01160   -0.00411
 27 Cu   -0.00689   -0.00798    0.00614
 28 Cu    0.02536   -0.00284    0.06601
 29 Cu   -0.04871   -0.00584   -0.01269
 30 Cu   -0.00439   -0.00571    0.02523
 31 Cu   -0.04825    0.07919    0.00133
 32 Cu   -0.06098   -0.05812    0.06015
 33 Cu    0.00157    0.07713   -0.11936
 34 Cu   -0.00796    0.00718   -0.02120
 35 Cu   -0.01053   -0.14651    0.13739
 36 N     0.25368    0.49928    0.09372
 37 O     0.25836    0.35953    0.01144
 38 C     0.27265    0.47856    0.06418
 39 N    -0.17829    0.49326   -0.12924

System 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      2.867904    2.894136   17.971642    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157868    1.624303   19.902691    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495438    2.229745   18.944281    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126273    0.577232   17.441539    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.63   +inf  -145.682804    2      1      
iter:   2  13:46:14  -6.67  -4.55  -145.682833    2      1      
iter:   3  13:47:56  -7.34  -4.71  -145.682837    2      1      
iter:   4  13:49:39  -6.20  -4.76  -145.682832    2      1      
iter:   5  13:51:21  -7.29  -5.10  -145.682837    2      1      
iter:   6  13:53:02  -7.74  -5.24  -145.682834    2      1      

Converged after 6 iterations.

Dipole moment: (-0.119588, -5.509177, -0.534350) |e|*Ang

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

Kinetic:       -458.341836
Potential:     +337.204708
External:        +0.000000
XC:             -31.235743
Entropy (-ST):   -0.367060
Local:           +6.873566
--------------------------
Free energy:   -145.866364
Extrapolated:  -145.682834

Fermi level: -5.21731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76021    0.22125
  0   207     -5.64302    0.21912
  0   208     -5.52736    0.21265
  0   209     -5.35224    0.17645

  1   206     -5.53930    0.42737
  1   207     -5.29775    0.30707
  1   208     -5.16882    0.16938
  1   209     -5.01373    0.05133



Forces in eV/Ang:
  0 Cu    0.01350    0.00634    0.08114
  1 Cu   -0.00871   -0.03575   -0.16599
  2 Cu    0.00070    0.00122    0.02443
  3 Cu   -0.12450   -0.04727   -0.07944
  4 Cu   -0.06121    0.08564   -0.01635
  5 Cu    0.05020   -0.06540   -0.11362
  6 Cu    0.00196   -0.00258   -0.00285
  7 Cu   -0.01017    0.01304   -0.01226
  8 Cu    0.05953   -0.08695    0.00593
  9 Cu   -0.12914    0.09444   -0.07754
 10 Cu    0.01040    0.01272   -0.01159
 11 Cu   -0.01816   -0.00545    0.02366
 12 Cu    0.07852   -0.00394    0.02588
 13 Cu   -0.00162    0.11503    0.01557
 14 Cu   -0.00289   -0.00628   -0.00197
 15 Cu    0.20590   -0.14553   -0.19484
 16 Cu    0.03871    0.05611    0.03781
 17 Cu    0.03861   -0.01475    0.05800
 18 Cu    0.00023   -0.00640    0.00530
 19 Cu   -0.01499   -0.13141    0.02427
 20 Cu    0.00653    0.01335    0.05095
 21 Cu    0.09947    0.06037   -0.08095
 22 Cu    0.00270    0.00357    0.00721
 23 Cu    0.01002   -0.00741    0.00999
 24 Cu   -0.08998   -0.01116    0.01402
 25 Cu    0.01860   -0.02983   -0.03553
 26 Cu    0.00870   -0.01171   -0.00385
 27 Cu   -0.00688   -0.00803    0.00485
 28 Cu    0.02532   -0.00282    0.06648
 29 Cu   -0.04876   -0.00578   -0.01238
 30 Cu   -0.00392   -0.00568    0.02518
 31 Cu   -0.04833    0.07888    0.00076
 32 Cu   -0.06089   -0.05813    0.06055
 33 Cu    0.00167    0.07714   -0.11905
 34 Cu   -0.00823    0.00729   -0.02093
 35 Cu   -0.01040   -0.14634    0.13686
 36 N     0.25670    0.50320    0.09724
 37 O     0.26271    0.36740    0.00132
 38 C     0.27259    0.47566    0.07269
 39 N    -0.17982    0.49144   -0.12948

System 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      2.869069    2.893968   17.972155    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157994    1.625176   19.903532    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496405    2.230320   18.945165    ( 0.0000,  0.0000,  0.0000)
  39 N      1.127345    0.575666   17.441862    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:58:53  -4.75   +inf  -145.682864    2      1      
iter:   2  14:00:36  -5.71  -4.10  -145.682929    2      1      
iter:   3  14:02:20  -6.34  -4.33  -145.682971    2      1      
iter:   4  14:04:02  -5.72  -4.45  -145.683026    2      1      
iter:   5  14:05:45  -6.43  -4.63  -145.683042    2      1      
iter:   6  14:07:27  -6.41  -4.64  -145.682983    2      1      
iter:   7  14:09:10  -6.93  -4.91  -145.682980    2      1      
iter:   8  14:10:52  -6.86  -4.91  -145.682964    2      1      
iter:   9  14:12:35  -7.46  -5.19  -145.682963    2      1      

Converged after 9 iterations.

Dipole moment: (-0.109851, -5.525140, -0.534843) |e|*Ang

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

Kinetic:       -458.372739
Potential:     +337.229077
External:        +0.000000
XC:             -31.229726
Entropy (-ST):   -0.367061
Local:           +6.873955
--------------------------
Free energy:   -145.866493
Extrapolated:  -145.682963

Fermi level: -5.21799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76105    0.22125
  0   207     -5.64393    0.21913
  0   208     -5.52801    0.21264
  0   209     -5.35281    0.17641

  1   206     -5.54013    0.42739
  1   207     -5.29846    0.30710
  1   208     -5.16929    0.16916
  1   209     -5.01435    0.05130



Forces in eV/Ang:
  0 Cu    0.01356    0.00624    0.08071
  1 Cu   -0.00839   -0.03624   -0.16629
  2 Cu    0.00047    0.00029    0.02559
  3 Cu   -0.12174   -0.04060   -0.07549
  4 Cu   -0.06120    0.08572   -0.01682
  5 Cu    0.04994   -0.06516   -0.11415
  6 Cu    0.00123   -0.00194   -0.00268
  7 Cu   -0.00857    0.01196   -0.01127
  8 Cu    0.05942   -0.08693    0.00556
  9 Cu   -0.12929    0.09464   -0.07757
 10 Cu    0.01147    0.01243   -0.01179
 11 Cu   -0.01750   -0.00572    0.02242
 12 Cu    0.07849   -0.00400    0.02562
 13 Cu   -0.00166    0.11487    0.01556
 14 Cu   -0.00174   -0.00752   -0.00113
 15 Cu    0.21650   -0.14672   -0.20111
 16 Cu    0.03875    0.05613    0.03720
 17 Cu    0.03895   -0.01472    0.05752
 18 Cu    0.00010   -0.00575    0.00591
 19 Cu   -0.01518   -0.13895    0.03259
 20 Cu    0.00653    0.01339    0.05052
 21 Cu    0.09933    0.06065   -0.08119
 22 Cu    0.00216    0.00422    0.00749
 23 Cu    0.01059   -0.00762    0.01111
 24 Cu   -0.08999   -0.01125    0.01377
 25 Cu    0.01840   -0.02995   -0.03574
 26 Cu    0.00802   -0.01199   -0.00338
 27 Cu   -0.00716   -0.00763    0.00484
 28 Cu    0.02526   -0.00266    0.06621
 29 Cu   -0.04893   -0.00553   -0.01261
 30 Cu   -0.00322   -0.00602    0.02518
 31 Cu   -0.04953    0.07788   -0.00031
 32 Cu   -0.06083   -0.05815    0.06005
 33 Cu    0.00190    0.07711   -0.11927
 34 Cu   -0.00867    0.00787   -0.02068
 35 Cu   -0.01205   -0.14827    0.13754
 36 N     0.24705    0.51152    0.08832
 37 O     0.26199    0.36581   -0.00944
 38 C     0.26113    0.46518    0.06874
 39 N    -0.19530    0.51306   -0.12857

System 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      2.868422    2.894116   17.971825    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158004    1.624642   19.903047    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495885    2.229891   18.944650    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126671    0.576572   17.441713    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:21:52  -4.95   +inf  -145.683355    2      1      
iter:   2  14:23:36  -6.04  -4.38  -145.683237    2      1      
iter:   3  14:25:19  -5.69  -4.44  -145.682944    2      1      
iter:   4  14:27:01  -6.07  -4.77  -145.682908    2      1      
iter:   5  14:28:43  -6.47  -4.90  -145.682903    2      1      
iter:   6  14:30:26  -7.01  -4.93  -145.682902    2      1      
iter:   7  14:32:09  -7.25  -5.04  -145.682908    2      1      
iter:   8  14:33:52  -7.38  -5.23  -145.682910    2      1      
iter:   9  14:35:35  -8.26  -5.39  -145.682908    2      1      

Converged after 9 iterations.

Dipole moment: (-0.115384, -5.516030, -0.534298) |e|*Ang

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

Kinetic:       -458.365835
Potential:     +337.224332
External:        +0.000000
XC:             -31.231973
Entropy (-ST):   -0.367055
Local:           +6.874095
--------------------------
Free energy:   -145.866435
Extrapolated:  -145.682908

Fermi level: -5.21750

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76043    0.22125
  0   207     -5.64325    0.21912
  0   208     -5.52758    0.21265
  0   209     -5.35237    0.17642

  1   206     -5.53954    0.42737
  1   207     -5.29796    0.30709
  1   208     -5.16894    0.16930
  1   209     -5.01388    0.05131



Forces in eV/Ang:
  0 Cu    0.01352    0.00632    0.08056
  1 Cu   -0.00867   -0.03586   -0.16641
  2 Cu    0.00064    0.00128    0.02391
  3 Cu   -0.12234   -0.04664   -0.07791
  4 Cu   -0.06123    0.08563   -0.01706
  5 Cu    0.05012   -0.06538   -0.11399
  6 Cu    0.00211   -0.00265   -0.00291
  7 Cu   -0.01072    0.01322   -0.01197
  8 Cu    0.05957   -0.08691    0.00531
  9 Cu   -0.12916    0.09450   -0.07800
 10 Cu    0.01040    0.01288   -0.01180
 11 Cu   -0.01801   -0.00532    0.02456
 12 Cu    0.07850   -0.00397    0.02522
 13 Cu   -0.00159    0.11498    0.01505
 14 Cu   -0.00302   -0.00625   -0.00219
 15 Cu    0.20891   -0.14767   -0.19634
 16 Cu    0.03871    0.05610    0.03715
 17 Cu    0.03870   -0.01478    0.05756
 18 Cu    0.00021   -0.00630    0.00484
 19 Cu   -0.01378   -0.13487    0.02621
 20 Cu    0.00653    0.01338    0.05030
 21 Cu    0.09944    0.06046   -0.08139
 22 Cu    0.00261    0.00372    0.00748
 23 Cu    0.00996   -0.00717    0.01002
 24 Cu   -0.08999   -0.01117    0.01336
 25 Cu    0.01853   -0.02986   -0.03595
 26 Cu    0.00860   -0.01178   -0.00389
 27 Cu   -0.00730   -0.00796    0.00506
 28 Cu    0.02535   -0.00287    0.06581
 29 Cu   -0.04873   -0.00579   -0.01290
 30 Cu   -0.00406   -0.00568    0.02507
 31 Cu   -0.04752    0.07856    0.00107
 32 Cu   -0.06091   -0.05809    0.05995
 33 Cu    0.00174    0.07717   -0.11955
 34 Cu   -0.00823    0.00734   -0.02133
 35 Cu   -0.00992   -0.14679    0.13807
 36 N     0.24617    0.50544    0.09204
 37 O     0.26273    0.35779   -0.00902
 38 C     0.26545    0.46964    0.06040
 39 N    -0.19635    0.50735   -0.13393

System 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      2.867038    2.894269   17.971229    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157923    1.623535   19.901939    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494813    2.229193   18.943520    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125232    0.578372   17.441215    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:41:07  -4.56   +inf  -145.683210    2      1      
iter:   2  14:42:38  -5.52  -4.01  -145.682891    2      1      
iter:   3  14:44:09  -6.15  -4.25  -145.682768    2      1      
iter:   4  14:45:40  -5.68  -4.39  -145.682723    2      1      
iter:   5  14:47:12  -6.18  -4.55  -145.682715    2      1      
iter:   6  14:48:43  -6.24  -4.59  -145.682702    2      1      
iter:   7  14:50:14  -6.66  -4.86  -145.682700    2      1      
iter:   8  14:51:46  -6.84  -4.85  -145.682706    2      1      
iter:   9  14:53:17  -7.20  -5.07  -145.682712    2      1      
iter:  10  14:54:48  -7.51  -5.10  -145.682701    2      1      

Converged after 10 iterations.

Dipole moment: (-0.126546, -5.497455, -0.533874) |e|*Ang

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

Kinetic:       -458.319494
Potential:     +337.187272
External:        +0.000000
XC:             -31.242299
Entropy (-ST):   -0.367067
Local:           +6.875353
--------------------------
Free energy:   -145.866235
Extrapolated:  -145.682701

Fermi level: -5.21675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75959    0.22125
  0   207     -5.64233    0.21911
  0   208     -5.52676    0.21264
  0   209     -5.35174    0.17647

  1   206     -5.53862    0.42735
  1   207     -5.29711    0.30700
  1   208     -5.16845    0.16957
  1   209     -5.01322    0.05135



Forces in eV/Ang:
  0 Cu    0.01357    0.00622    0.08121
  1 Cu   -0.00850   -0.03598   -0.16595
  2 Cu    0.00074    0.00181    0.02362
  3 Cu   -0.13006   -0.05265   -0.08421
  4 Cu   -0.06136    0.08564   -0.01637
  5 Cu    0.05008   -0.06531   -0.11346
  6 Cu    0.00242   -0.00274   -0.00295
  7 Cu   -0.01108    0.01335   -0.01197
  8 Cu    0.05963   -0.08684    0.00597
  9 Cu   -0.12909    0.09462   -0.07762
 10 Cu    0.01029    0.01304   -0.01217
 11 Cu   -0.01795   -0.00621    0.02446
 12 Cu    0.07854   -0.00403    0.02586
 13 Cu   -0.00165    0.11484    0.01563
 14 Cu   -0.00305   -0.00604   -0.00255
 15 Cu    0.19832   -0.14407   -0.18989
 16 Cu    0.03878    0.05604    0.03784
 17 Cu    0.03880   -0.01491    0.05808
 18 Cu    0.00013   -0.00639    0.00486
 19 Cu   -0.01495   -0.12554    0.01839
 20 Cu    0.00643    0.01352    0.05102
 21 Cu    0.09925    0.06060   -0.08099
 22 Cu    0.00291    0.00367    0.00748
 23 Cu    0.00976   -0.00676    0.00975
 24 Cu   -0.09008   -0.01115    0.01401
 25 Cu    0.01847   -0.02992   -0.03552
 26 Cu    0.00868   -0.01194   -0.00410
 27 Cu   -0.00757   -0.00805    0.00540
 28 Cu    0.02540   -0.00297    0.06646
 29 Cu   -0.04879   -0.00583   -0.01242
 30 Cu   -0.00433   -0.00575    0.02503
 31 Cu   -0.04718    0.07877    0.00107
 32 Cu   -0.06084   -0.05805    0.06057
 33 Cu    0.00184    0.07714   -0.11924
 34 Cu   -0.00852    0.00718   -0.02144
 35 Cu   -0.01026   -0.14563    0.13726
 36 N     0.25157    0.49738    0.09306
 37 O     0.25889    0.35712    0.00187
 38 C     0.26883    0.47469    0.06626
 39 N    -0.17581    0.49034   -0.13440

System 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      2.867564    2.894195   17.971511    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157973    1.623972   19.902295    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495227    2.229461   18.943974    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125791    0.577659   17.441353    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:02:33  -5.17   +inf  -145.682797    2      1      
iter:   2  15:04:05  -6.24  -4.21  -145.682818    2      1      
iter:   3  15:05:36  -6.75  -4.42  -145.682817    2      1      
iter:   4  15:07:07  -5.86  -4.57  -145.682791    2      1      
iter:   5  15:08:38  -6.60  -4.87  -145.682798    2      1      
iter:   6  15:10:09  -6.76  -4.93  -145.682805    2      1      
iter:   7  15:11:40  -7.30  -5.04  -145.682805    2      1      
iter:   8  15:13:11  -6.82  -5.07  -145.682782    2      1      
iter:   9  15:14:40  -7.59  -5.46  -145.682783    2      1      

Converged after 9 iterations.

Dipole moment: (-0.122119, -5.504659, -0.533750) |e|*Ang

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

Kinetic:       -458.328006
Potential:     +337.193888
External:        +0.000000
XC:             -31.240433
Entropy (-ST):   -0.367081
Local:           +6.875309
--------------------------
Free energy:   -145.866323
Extrapolated:  -145.682783

Fermi level: -5.21682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75978    0.22125
  0   207     -5.64257    0.21912
  0   208     -5.52684    0.21264
  0   209     -5.35181    0.17647

  1   206     -5.53879    0.42736
  1   207     -5.29717    0.30699
  1   208     -5.16840    0.16945
  1   209     -5.01328    0.05135



Forces in eV/Ang:
  0 Cu    0.01352    0.00628    0.08066
  1 Cu   -0.00852   -0.03601   -0.16639
  2 Cu    0.00075    0.00090    0.02467
  3 Cu   -0.12826   -0.04758   -0.08153
  4 Cu   -0.06118    0.08565   -0.01688
  5 Cu    0.05005   -0.06528   -0.11408
  6 Cu    0.00161   -0.00200   -0.00274
  7 Cu   -0.00963    0.01241   -0.01137
  8 Cu    0.05948   -0.08690    0.00551
  9 Cu   -0.12918    0.09457   -0.07766
 10 Cu    0.01115    0.01246   -0.01182
 11 Cu   -0.01754   -0.00623    0.02251
 12 Cu    0.07847   -0.00397    0.02549
 13 Cu   -0.00169    0.11491    0.01547
 14 Cu   -0.00221   -0.00708   -0.00192
 15 Cu    0.20394   -0.14366   -0.19405
 16 Cu    0.03874    0.05612    0.03726
 17 Cu    0.03883   -0.01479    0.05752
 18 Cu    0.00010   -0.00586    0.00515
 19 Cu   -0.01551   -0.12969    0.02494
 20 Cu    0.00652    0.01336    0.05053
 21 Cu    0.09934    0.06051   -0.08126
 22 Cu    0.00222    0.00395    0.00763
 23 Cu    0.00948   -0.00632    0.01038
 24 Cu   -0.08995   -0.01120    0.01367
 25 Cu    0.01853   -0.02988   -0.03581
 26 Cu    0.00809   -0.01187   -0.00362
 27 Cu   -0.00782   -0.00789    0.00497
 28 Cu    0.02525   -0.00275    0.06613
 29 Cu   -0.04884   -0.00565   -0.01269
 30 Cu   -0.00350   -0.00580    0.02514
 31 Cu   -0.04905    0.07840    0.00034
 32 Cu   -0.06083   -0.05815    0.06005
 33 Cu    0.00184    0.07709   -0.11945
 34 Cu   -0.00853    0.00735   -0.02097
 35 Cu   -0.01120   -0.14690    0.13737
 36 N     0.24945    0.50033    0.09149
 37 O     0.25514    0.35716    0.00707
 38 C     0.26792    0.47695    0.06068
 39 N    -0.17914    0.49842   -0.13014

System 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      2.868036    2.894170   17.971710    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158041    1.624325   19.902688    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495605    2.229661   18.944355    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126316    0.577091   17.441543    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:19:36  -5.45   +inf  -145.682876    2      1      
iter:   2  15:21:07  -6.43  -4.59  -145.682895    2      1      
iter:   3  15:22:38  -7.01  -4.72  -145.682898    2      1      
iter:   4  15:24:10  -6.39  -4.80  -145.682856    2      1      
iter:   5  15:25:41  -7.15  -4.87  -145.682855    2      1      
iter:   6  15:27:12  -7.65  -4.88  -145.682858    2      1      

Converged after 6 iterations.

Dipole moment: (-0.118744, -5.511000, -0.534085) |e|*Ang

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

Kinetic:       -458.336727
Potential:     +337.200699
External:        +0.000000
XC:             -31.236904
Entropy (-ST):   -0.367095
Local:           +6.873622
--------------------------
Free energy:   -145.866406
Extrapolated:  -145.682858

Fermi level: -5.21734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76034    0.22125
  0   207     -5.64314    0.21912
  0   208     -5.52733    0.21264
  0   209     -5.35226    0.17644

  1   206     -5.53935    0.42737
  1   207     -5.29771    0.30700
  1   208     -5.16884    0.16937
  1   209     -5.01380    0.05135



Forces in eV/Ang:
  0 Cu    0.01361    0.00621    0.08024
  1 Cu   -0.00821   -0.03638   -0.16655
  2 Cu    0.00054    0.00083    0.02426
  3 Cu   -0.12524   -0.04905   -0.07953
  4 Cu   -0.06122    0.08570   -0.01731
  5 Cu    0.04987   -0.06506   -0.11439
  6 Cu    0.00164   -0.00190   -0.00291
  7 Cu   -0.01157    0.01333   -0.01173
  8 Cu    0.05944   -0.08687    0.00524
  9 Cu   -0.12929    0.09472   -0.07785
 10 Cu    0.01155    0.01248   -0.01167
 11 Cu   -0.01753   -0.00481    0.02470
 12 Cu    0.07846   -0.00401    0.02524
 13 Cu   -0.00178    0.11480    0.01534
 14 Cu   -0.00190   -0.00755   -0.00196
 15 Cu    0.20669   -0.14616   -0.19374
 16 Cu    0.03880    0.05607    0.03682
 17 Cu    0.03907   -0.01489    0.05730
 18 Cu   -0.00010   -0.00584    0.00550
 19 Cu   -0.01456   -0.13141    0.02336
 20 Cu    0.00645    0.01343    0.05014
 21 Cu    0.09917    0.06073   -0.08150
 22 Cu    0.00214    0.00423    0.00721
 23 Cu    0.00944   -0.00608    0.01059
 24 Cu   -0.09000   -0.01123    0.01335
 25 Cu    0.01836   -0.02998   -0.03597
 26 Cu    0.00805   -0.01219   -0.00369
 27 Cu   -0.00810   -0.00766    0.00575
 28 Cu    0.02523   -0.00268    0.06578
 29 Cu   -0.04894   -0.00551   -0.01294
 30 Cu   -0.00335   -0.00587    0.02471
 31 Cu   -0.04741    0.07776    0.00176
 32 Cu   -0.06074   -0.05815    0.05963
 33 Cu    0.00207    0.07710   -0.11968
 34 Cu   -0.00878    0.00768   -0.02074
 35 Cu   -0.01026   -0.14551    0.13740
 36 N     0.26407    0.50227    0.10215
 37 O     0.26152    0.36518    0.01166
 38 C     0.28039    0.48427    0.06469
 39 N    -0.17152    0.48560   -0.12389

System 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      2.868417    2.894166   17.971816    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158101    1.624410   19.902874    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495856    2.229734   18.944416    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126523    0.576710   17.441677    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:34:00  -5.48   +inf  -145.683146    2      1      
iter:   2  15:35:31  -6.64  -4.38  -145.683038    2      1      
iter:   3  15:37:02  -7.11  -4.53  -145.682976    2      1      
iter:   4  15:38:33  -6.16  -4.67  -145.682891    2      1      
iter:   5  15:40:04  -6.89  -5.11  -145.682884    2      1      
iter:   6  15:41:35  -7.04  -5.24  -145.682875    2      1      
iter:   7  15:43:07  -7.57  -5.40  -145.682874    2      1      

Converged after 7 iterations.

Dipole moment: (-0.116273, -5.514727, -0.534314) |e|*Ang

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

Kinetic:       -458.367203
Potential:     +337.227123
External:        +0.000000
XC:             -31.231481
Entropy (-ST):   -0.367068
Local:           +6.872221
--------------------------
Free energy:   -145.866408
Extrapolated:  -145.682874

Fermi level: -5.21739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76039    0.22125
  0   207     -5.64321    0.21912
  0   208     -5.52738    0.21264
  0   209     -5.35227    0.17643

  1   206     -5.53942    0.42737
  1   207     -5.29782    0.30706
  1   208     -5.16886    0.16933
  1   209     -5.01379    0.05132



Forces in eV/Ang:
  0 Cu    0.01359    0.00623    0.08077
  1 Cu   -0.00835   -0.03616   -0.16619
  2 Cu    0.00053    0.00080    0.02451
  3 Cu   -0.12436   -0.04584   -0.07780
  4 Cu   -0.06125    0.08571   -0.01679
  5 Cu    0.04996   -0.06516   -0.11397
  6 Cu    0.00153   -0.00195   -0.00283
  7 Cu   -0.01021    0.01276   -0.01109
  8 Cu    0.05947   -0.08690    0.00564
  9 Cu   -0.12922    0.09465   -0.07755
 10 Cu    0.01128    0.01241   -0.01178
 11 Cu   -0.01759   -0.00552    0.02380
 12 Cu    0.07846   -0.00399    0.02564
 13 Cu   -0.00171    0.11485    0.01558
 14 Cu   -0.00200   -0.00718   -0.00199
 15 Cu    0.20947   -0.14663   -0.19635
 16 Cu    0.03878    0.05611    0.03733
 17 Cu    0.03895   -0.01482    0.05768
 18 Cu    0.00003   -0.00579    0.00526
 19 Cu   -0.01524   -0.13411    0.02712
 20 Cu    0.00649    0.01340    0.05061
 21 Cu    0.09925    0.06062   -0.08112
 22 Cu    0.00230    0.00401    0.00754
 23 Cu    0.00962   -0.00652    0.01080
 24 Cu   -0.08999   -0.01121    0.01377
 25 Cu    0.01840   -0.02993   -0.03573
 26 Cu    0.00807   -0.01197   -0.00371
 27 Cu   -0.00769   -0.00786    0.00553
 28 Cu    0.02527   -0.00273    0.06621
 29 Cu   -0.04889   -0.00561   -0.01255
 30 Cu   -0.00341   -0.00585    0.02502
 31 Cu   -0.04761    0.07810    0.00057
 32 Cu   -0.06081   -0.05815    0.06012
 33 Cu    0.00193    0.07707   -0.11925
 34 Cu   -0.00867    0.00753   -0.02102
 35 Cu   -0.01060   -0.14629    0.13753
 36 N     0.25249    0.50086    0.09570
 37 O     0.26035    0.35905   -0.00182
 38 C     0.26870    0.47092    0.06584
 39 N    -0.18779    0.50127   -0.12840

System 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      2.868470    2.894121   17.971893    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158216    1.624361   19.902742    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495912    2.229610   18.944373    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126405    0.576738   17.441681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:49:53  -5.95   +inf  -145.683004    2      1      
iter:   2  15:51:24  -7.15  -4.57  -145.682959    2      1      
iter:   3  15:52:55  -6.97  -4.66  -145.682898    2      1      
iter:   4  15:54:23  -6.67  -4.93  -145.682880    2      1      
iter:   5  15:55:50  -7.01  -5.18  -145.682875    2      1      
iter:   6  15:57:17  -7.57  -5.20  -145.682874    2      1      

Converged after 6 iterations.

Dipole moment: (-0.116443, -5.514199, -0.534568) |e|*Ang

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

Kinetic:       -458.323088
Potential:     +337.185861
External:        +0.000000
XC:             -31.239058
Entropy (-ST):   -0.367067
Local:           +6.876944
--------------------------
Free energy:   -145.866408
Extrapolated:  -145.682874

Fermi level: -5.21777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76076    0.22125
  0   207     -5.64355    0.21912
  0   208     -5.52780    0.21265
  0   209     -5.35265    0.17643

  1   206     -5.53981    0.42738
  1   207     -5.29816    0.30703
  1   208     -5.16924    0.16934
  1   209     -5.01418    0.05133



Forces in eV/Ang:
  0 Cu    0.01362    0.00621    0.08047
  1 Cu   -0.00828   -0.03630   -0.16657
  2 Cu    0.00067    0.00075    0.02441
  3 Cu   -0.12399   -0.04622   -0.07907
  4 Cu   -0.06123    0.08571   -0.01712
  5 Cu    0.04987   -0.06512   -0.11424
  6 Cu    0.00150   -0.00182   -0.00282
  7 Cu   -0.01033    0.01270   -0.01218
  8 Cu    0.05952   -0.08685    0.00534
  9 Cu   -0.12924    0.09471   -0.07777
 10 Cu    0.01140    0.01253   -0.01166
 11 Cu   -0.01762   -0.00531    0.02287
 12 Cu    0.07845   -0.00403    0.02535
 13 Cu   -0.00176    0.11479    0.01530
 14 Cu   -0.00204   -0.00747   -0.00198
 15 Cu    0.20746   -0.14597   -0.19629
 16 Cu    0.03879    0.05607    0.03700
 17 Cu    0.03904   -0.01489    0.05729
 18 Cu    0.00003   -0.00572    0.00509
 19 Cu   -0.01429   -0.13499    0.02708
 20 Cu    0.00641    0.01343    0.05030
 21 Cu    0.09918    0.06071   -0.08145
 22 Cu    0.00206    0.00416    0.00767
 23 Cu    0.00938   -0.00604    0.00955
 24 Cu   -0.09002   -0.01120    0.01350
 25 Cu    0.01837   -0.02993   -0.03596
 26 Cu    0.00794   -0.01201   -0.00368
 27 Cu   -0.00793   -0.00796    0.00434
 28 Cu    0.02525   -0.00276    0.06590
 29 Cu   -0.04888   -0.00558   -0.01294
 30 Cu   -0.00337   -0.00576    0.02501
 31 Cu   -0.04822    0.07817    0.00029
 32 Cu   -0.06077   -0.05816    0.05983
 33 Cu    0.00204    0.07709   -0.11963
 34 Cu   -0.00861    0.00752   -0.02106
 35 Cu   -0.01045   -0.14707    0.13782
 36 N     0.25034    0.50728    0.08496
 37 O     0.26195    0.35824   -0.00825
 38 C     0.26530    0.46754    0.06716
 39 N    -0.19121    0.50777   -0.13457

System 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      2.874002    2.889009   17.980457    ( 0.0000,  0.0000,  0.0000)
  37 O      2.171400    1.618588   19.887230    ( 0.0000,  0.0000,  0.0000)
  38 C      2.501886    2.215138   18.939265    ( 0.0000,  0.0000,  0.0000)
  39 N      1.112540    0.580625   17.441915    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:05:06  -2.43   +inf  -145.807427    4      1      
iter:   2  16:06:37  -3.35  -2.59  -145.720428    3      1      
iter:   3  16:08:08  -3.83  -2.89  -145.698245    3      1      
iter:   4  16:09:39  -3.38  -3.04  -145.676287    3      1      
iter:   5  16:11:10  -3.89  -3.18  -145.672608    3      1      
iter:   6  16:12:41  -4.17  -3.22  -145.668356    3      1      
iter:   7  16:14:12  -4.45  -3.55  -145.667357    3      1      
iter:   8  16:15:44  -4.45  -3.67  -145.667346    3      1      
iter:   9  16:17:15  -5.00  -3.80  -145.667073    2      1      
iter:  10  16:18:46  -4.62  -3.81  -145.666855    3      1      
iter:  11  16:20:17  -5.26  -3.99  -145.666956    2      1      
iter:  12  16:21:49  -5.68  -4.00  -145.666772    2      1      
iter:  13  16:23:20  -5.83  -4.12  -145.666804    2      1      
iter:  14  16:24:51  -6.23  -4.15  -145.666657    2      1      
iter:  15  16:26:22  -5.72  -4.27  -145.666530    2      1      
iter:  16  16:27:53  -6.20  -4.26  -145.666536    2      1      
iter:  17  16:29:24  -6.29  -4.35  -145.666528    2      1      
iter:  18  16:30:55  -6.72  -4.50  -145.666523    2      1      
iter:  19  16:32:26  -6.33  -4.56  -145.666507    2      1      
iter:  20  16:33:57  -6.74  -4.65  -145.666515    2      1      
iter:  21  16:35:28  -7.31  -4.65  -145.666510    2      1      
iter:  22  16:36:59  -6.97  -4.68  -145.666504    2      1      
iter:  23  16:38:30  -6.99  -4.82  -145.666509    2      1      
iter:  24  16:39:59  -6.87  -4.95  -145.666515    2      1      
iter:  25  16:41:27  -7.36  -5.08  -145.666519    2      1      
iter:  26  16:42:54  -8.06  -5.13  -145.666518    2      1      

Converged after 26 iterations.

Dipole moment: (-0.144608, -5.480627, -0.521784) |e|*Ang

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

Kinetic:       -455.992356
Potential:     +335.347312
External:        +0.000000
XC:             -31.719016
Entropy (-ST):   -0.367170
Local:           +6.881128
--------------------------
Free energy:   -145.850103
Extrapolated:  -145.666518

Fermi level: -5.20373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.74878    0.22127
  0   207     -5.63051    0.21915
  0   208     -5.51235    0.21252
  0   209     -5.33770    0.17610

  1   206     -5.52495    0.42724
  1   207     -5.28339    0.30633
  1   208     -5.15690    0.17112
  1   209     -5.00092    0.05168



Forces in eV/Ang:
  0 Cu    0.01373    0.00647    0.08107
  1 Cu   -0.00851   -0.03585   -0.16638
  2 Cu    0.00095    0.00056    0.02372
  3 Cu   -0.21267   -0.09959   -0.15082
  4 Cu   -0.06103    0.08543   -0.01669
  5 Cu    0.05007   -0.06547   -0.11334
  6 Cu    0.00083   -0.00179   -0.00199
  7 Cu   -0.00784    0.01345   -0.00977
  8 Cu    0.05992   -0.08651    0.00555
  9 Cu   -0.12897    0.09450   -0.07744
 10 Cu    0.01048    0.01301   -0.01065
 11 Cu   -0.01825   -0.00766    0.02257
 12 Cu    0.07849   -0.00406    0.02508
 13 Cu   -0.00155    0.11494    0.01495
 14 Cu   -0.00255   -0.00568   -0.00133
 15 Cu    0.11444   -0.10792   -0.14153
 16 Cu    0.03883    0.05607    0.03716
 17 Cu    0.03908   -0.01465    0.05742
 18 Cu    0.00201   -0.00628    0.00672
 19 Cu   -0.00495   -0.11802    0.02494
 20 Cu    0.00644    0.01349    0.05013
 21 Cu    0.09929    0.06038   -0.08081
 22 Cu    0.00192    0.00469    0.00914
 23 Cu    0.01060   -0.00590    0.01137
 24 Cu   -0.09017   -0.01112    0.01353
 25 Cu    0.01839   -0.02962   -0.03631
 26 Cu    0.00767   -0.01158   -0.00374
 27 Cu   -0.01083   -0.01015    0.00561
 28 Cu    0.02494   -0.00327    0.06581
 29 Cu   -0.04891   -0.00598   -0.01277
 30 Cu   -0.00451   -0.00580    0.02717
 31 Cu   -0.06472    0.08808    0.01983
 32 Cu   -0.06109   -0.05837    0.05993
 33 Cu    0.00181    0.07653   -0.11935
 34 Cu   -0.00833    0.00668   -0.02361
 35 Cu   -0.00869   -0.16355    0.14504
 36 N     0.36298    0.76988   -0.43477
 37 O    -0.21261   -0.36515    1.17870
 38 C     0.49591    0.99415   -0.60420
 39 N     0.10330    0.51833   -0.18012

System 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      2.868585    2.894060   17.972000    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158465    1.624183   19.902572    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496051    2.229351   18.944269    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126202    0.576915   17.441731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:46:38  -2.41   +inf  -145.800886    4      1      
iter:   2  16:48:09  -3.33  -2.63  -145.732639    3      1      
iter:   3  16:49:40  -3.82  -2.90  -145.714859    3      1      
iter:   4  16:51:11  -3.48  -3.05  -145.692709    3      1      
iter:   5  16:52:43  -3.84  -3.21  -145.688746    3      1      
iter:   6  16:54:14  -4.15  -3.22  -145.684679    3      1      
iter:   7  16:55:45  -4.60  -3.54  -145.683789    3      1      
iter:   8  16:57:16  -4.30  -3.60  -145.684047    2      1      
iter:   9  16:58:48  -4.95  -3.83  -145.684027    2      1      
iter:  10  17:00:19  -4.57  -3.81  -145.683059    3      1      
iter:  11  17:01:50  -5.07  -3.96  -145.683211    2      1      
iter:  12  17:03:21  -5.36  -3.99  -145.682931    2      1      
iter:  13  17:04:52  -5.65  -4.26  -145.683007    2      1      
iter:  14  17:06:23  -6.57  -4.26  -145.682994    2      1      
iter:  15  17:07:55  -6.63  -4.28  -145.682960    2      1      
iter:  16  17:09:26  -6.51  -4.32  -145.682958    2      1      
iter:  17  17:10:57  -6.41  -4.33  -145.682939    2      1      
iter:  18  17:12:28  -6.89  -4.39  -145.682927    2      1      
iter:  19  17:13:59  -6.26  -4.43  -145.682905    2      1      
iter:  20  17:15:31  -6.29  -4.49  -145.682927    2      1      
iter:  21  17:17:02  -7.08  -4.57  -145.682918    2      1      
iter:  22  17:18:33  -7.70  -4.73  -145.682914    2      1      

Converged after 22 iterations.

Dipole moment: (-0.117257, -5.512814, -0.534113) |e|*Ang

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

Kinetic:       -458.356561
Potential:     +337.239090
External:        +0.000000
XC:             -31.232782
Entropy (-ST):   -0.367056
Local:           +6.850868
--------------------------
Free energy:   -145.866442
Extrapolated:  -145.682914

Fermi level: -5.21785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76093    0.22125
  0   207     -5.64362    0.21912
  0   208     -5.52802    0.21266
  0   209     -5.35291    0.17649

  1   206     -5.53995    0.42739
  1   207     -5.29823    0.30701
  1   208     -5.16934    0.16935
  1   209     -5.01429    0.05134



Forces in eV/Ang:
  0 Cu    0.01341    0.00637    0.07975
  1 Cu   -0.00885   -0.03582   -0.16696
  2 Cu    0.00124    0.00115    0.02544
  3 Cu   -0.12262   -0.04521   -0.07730
  4 Cu   -0.06107    0.08559   -0.01795
  5 Cu    0.05011   -0.06566   -0.11473
  6 Cu    0.00179   -0.00244   -0.00056
  7 Cu   -0.00971    0.01393   -0.01327
  8 Cu    0.05960   -0.08686    0.00446
  9 Cu   -0.12934    0.09450   -0.07865
 10 Cu    0.01106    0.01298   -0.00939
 11 Cu   -0.01718   -0.00530    0.02304
 12 Cu    0.07852   -0.00398    0.02439
 13 Cu   -0.00158    0.11511    0.01438
 14 Cu   -0.00255   -0.00651    0.00004
 15 Cu    0.20774   -0.14813   -0.19835
 16 Cu    0.03869    0.05614    0.03629
 17 Cu    0.03866   -0.01475    0.05691
 18 Cu    0.00085   -0.00653    0.00748
 19 Cu   -0.01600   -0.13375    0.02570
 20 Cu    0.00641    0.01328    0.04939
 21 Cu    0.09967    0.06042   -0.08210
 22 Cu    0.00231    0.00418    0.01031
 23 Cu    0.01035   -0.00592    0.00992
 24 Cu   -0.08990   -0.01111    0.01253
 25 Cu    0.01877   -0.02977   -0.03660
 26 Cu    0.00779   -0.01177   -0.00169
 27 Cu   -0.00798   -0.01050    0.00325
 28 Cu    0.02520   -0.00284    0.06510
 29 Cu   -0.04868   -0.00581   -0.01364
 30 Cu   -0.00433   -0.00599    0.02684
 31 Cu   -0.04888    0.07956    0.00127
 32 Cu   -0.06084   -0.05816    0.05910
 33 Cu    0.00167    0.07726   -0.12012
 34 Cu   -0.00831    0.00689   -0.01924
 35 Cu   -0.01128   -0.14699    0.13874
 36 N     0.26016    0.52033    0.06418
 37 O     0.25599    0.35171    0.00630
 38 C     0.27993    0.46710    0.06310
 39 N    -0.19896    0.50497   -0.14906

System 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      2.868673    2.894121   17.971820    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158546    1.623948   19.902555    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496258    2.229099   18.944143    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125910    0.576998   17.441665    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:25:21  -5.23   +inf  -145.683131    3      1      
iter:   2  17:26:52  -6.43  -4.08  -145.683061    2      1      
iter:   3  17:28:23  -6.48  -4.22  -145.682990    2      1      
iter:   4  17:29:53  -6.17  -4.44  -145.682921    2      1      
iter:   5  17:31:23  -6.45  -4.77  -145.682914    2      1      
iter:   6  17:32:53  -6.66  -4.96  -145.682921    2      1      
iter:   7  17:34:20  -7.36  -5.30  -145.682921    2      1      
iter:   8  17:35:47  -7.60  -5.35  -145.682919    2      1      

Converged after 8 iterations.

Dipole moment: (-0.118180, -5.511634, -0.534150) |e|*Ang

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

Kinetic:       -458.361467
Potential:     +337.224169
External:        +0.000000
XC:             -31.234030
Entropy (-ST):   -0.367054
Local:           +6.871936
--------------------------
Free energy:   -145.866446
Extrapolated:  -145.682919

Fermi level: -5.21724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76025    0.22125
  0   207     -5.64304    0.21912
  0   208     -5.52724    0.21264
  0   209     -5.35208    0.17642

  1   206     -5.53925    0.42737
  1   207     -5.29764    0.30704
  1   208     -5.16878    0.16941
  1   209     -5.01367    0.05134



Forces in eV/Ang:
  0 Cu    0.01355    0.00632    0.08077
  1 Cu   -0.00863   -0.03588   -0.16641
  2 Cu    0.00043    0.00099    0.02409
  3 Cu   -0.12721   -0.04764   -0.08066
  4 Cu   -0.06125    0.08568   -0.01681
  5 Cu    0.05007   -0.06533   -0.11399
  6 Cu    0.00184   -0.00248   -0.00320
  7 Cu   -0.00974    0.01250   -0.01056
  8 Cu    0.05959   -0.08694    0.00542
  9 Cu   -0.12913    0.09446   -0.07788
 10 Cu    0.01031    0.01270   -0.01206
 11 Cu   -0.01805   -0.00590    0.02418
 12 Cu    0.07851   -0.00398    0.02538
 13 Cu   -0.00158    0.11497    0.01512
 14 Cu   -0.00286   -0.00651   -0.00240
 15 Cu    0.20412   -0.14455   -0.19337
 16 Cu    0.03871    0.05612    0.03733
 17 Cu    0.03874   -0.01479    0.05753
 18 Cu    0.00010   -0.00612    0.00461
 19 Cu   -0.01496   -0.13340    0.02693
 20 Cu    0.00654    0.01337    0.05041
 21 Cu    0.09936    0.06049   -0.08131
 22 Cu    0.00255    0.00366    0.00706
 23 Cu    0.01000   -0.00749    0.01108
 24 Cu   -0.09001   -0.01120    0.01353
 25 Cu    0.01849   -0.02982   -0.03593
 26 Cu    0.00882   -0.01183   -0.00432
 27 Cu   -0.00685   -0.00769    0.00590
 28 Cu    0.02536   -0.00285    0.06598
 29 Cu   -0.04872   -0.00578   -0.01277
 30 Cu   -0.00372   -0.00546    0.02490
 31 Cu   -0.04712    0.07832   -0.00051
 32 Cu   -0.06094   -0.05811    0.06007
 33 Cu    0.00177    0.07711   -0.11948
 34 Cu   -0.00809    0.00748   -0.02157
 35 Cu   -0.01041   -0.14701    0.13792
 36 N     0.24728    0.50157    0.08863
 37 O     0.25570    0.35349    0.00418
 38 C     0.26752    0.47764    0.05962
 39 N    -0.18209    0.50790   -0.13532

System 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      2.868578    2.894197   17.971544    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158406    1.623809   19.902619    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496330    2.229015   18.944104    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125774    0.577112   17.441534    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:40:33  -6.02   +inf  -145.682875    2      1      
iter:   2  17:42:04  -6.97  -4.52  -145.682905    2      1      
iter:   3  17:43:35  -7.40  -4.68  -145.682924    2      1      

Converged after 3 iterations.

Dipole moment: (-0.117840, -5.510985, -0.532192) |e|*Ang

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

Kinetic:       -458.369356
Potential:     +337.230615
External:        +0.000000
XC:             -31.228595
Entropy (-ST):   -0.367016
Local:           +6.867919
--------------------------
Free energy:   -145.866432
Extrapolated:  -145.682924

Fermi level: -5.21473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75805    0.22126
  0   207     -5.64075    0.21913
  0   208     -5.52478    0.21265
  0   209     -5.34979    0.17649

  1   206     -5.53676    0.42737
  1   207     -5.29518    0.30708
  1   208     -5.16629    0.16942
  1   209     -5.01113    0.05132



Forces in eV/Ang:
  0 Cu    0.01352    0.00634    0.08129
  1 Cu   -0.00853   -0.03584   -0.16583
  2 Cu    0.00177    0.00133    0.02525
  3 Cu   -0.12732   -0.04821   -0.08452
  4 Cu   -0.06113    0.08554   -0.01626
  5 Cu    0.05037   -0.06551   -0.11333
  6 Cu    0.00181   -0.00194   -0.00204
  7 Cu   -0.00874    0.01313   -0.01539
  8 Cu    0.05945   -0.08685    0.00632
  9 Cu   -0.12925    0.09474   -0.07723
 10 Cu    0.01112    0.01295   -0.01090
 11 Cu   -0.01762   -0.00534    0.01959
 12 Cu    0.07845   -0.00390    0.02611
 13 Cu   -0.00183    0.11500    0.01594
 14 Cu   -0.00277   -0.00650   -0.00084
 15 Cu    0.20133   -0.14424   -0.19744
 16 Cu    0.03877    0.05608    0.03793
 17 Cu    0.03870   -0.01477    0.05836
 18 Cu    0.00062   -0.00624    0.00620
 19 Cu   -0.01366   -0.13320    0.02291
 20 Cu    0.00654    0.01333    0.05138
 21 Cu    0.09958    0.06038   -0.08071
 22 Cu    0.00232    0.00384    0.00870
 23 Cu    0.01009   -0.00653    0.00673
 24 Cu   -0.08992   -0.01108    0.01434
 25 Cu    0.01871   -0.02998   -0.03545
 26 Cu    0.00761   -0.01165   -0.00310
 27 Cu   -0.00808   -0.00942    0.00087
 28 Cu    0.02519   -0.00282    0.06679
 29 Cu   -0.04907   -0.00573   -0.01229
 30 Cu   -0.00430   -0.00601    0.02592
 31 Cu   -0.05030    0.07993   -0.00396
 32 Cu   -0.06081   -0.05820    0.06081
 33 Cu    0.00166    0.07708   -0.11893
 34 Cu   -0.00881    0.00663   -0.02073
 35 Cu   -0.01089   -0.14959    0.13539
 36 N     0.24513    0.50262    0.09711
 37 O     0.25328    0.35450   -0.00128
 38 C     0.26395    0.47926    0.05481
 39 N    -0.18075    0.51262   -0.14560

System 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      2.866769    2.895741   17.966960    ( 0.0000,  0.0000,  0.0000)
  37 O      2.155997    1.621649   19.903557    ( 0.0000,  0.0000,  0.0000)
  38 C      2.497622    2.227648   18.943646    ( 0.0000,  0.0000,  0.0000)
  39 N      1.124016    0.578696   17.438525    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:38  -3.69   +inf  -145.686864    3      1      
iter:   2  18:00:09  -4.58  -3.31  -145.684505    2      1      
iter:   3  18:01:40  -5.16  -3.55  -145.683877    2      1      
iter:   4  18:03:12  -4.42  -3.65  -145.681588    3      1      
iter:   5  18:04:43  -5.16  -3.82  -145.681524    2      1      
iter:   6  18:06:14  -5.01  -3.88  -145.681561    3      1      
iter:   7  18:07:45  -5.63  -4.14  -145.681453    2      1      
iter:   8  18:09:16  -6.06  -4.20  -145.681395    2      1      
iter:   9  18:10:48  -6.45  -4.39  -145.681408    2      1      
iter:  10  18:12:19  -5.88  -4.43  -145.681307    2      1      
iter:  11  18:13:50  -6.61  -4.64  -145.681323    2      1      
iter:  12  18:15:21  -7.29  -4.64  -145.681326    2      1      
iter:  13  18:16:52  -6.75  -4.69  -145.681316    2      1      
iter:  14  18:18:23  -6.59  -4.81  -145.681342    2      1      
iter:  15  18:19:53  -7.19  -4.77  -145.681337    2      1      
iter:  16  18:21:18  -7.45  -4.84  -145.681328    2      1      

Converged after 16 iterations.

Dipole moment: (-0.127853, -5.495166, -0.530099) |e|*Ang

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

Kinetic:       -459.042706
Potential:     +337.780699
External:        +0.000000
XC:             -31.099490
Entropy (-ST):   -0.366974
Local:           +6.863657
--------------------------
Free energy:   -145.864815
Extrapolated:  -145.681328

Fermi level: -5.21268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75536    0.22125
  0   207     -5.63843    0.21912
  0   208     -5.52296    0.21267
  0   209     -5.34723    0.17631

  1   206     -5.53469    0.42737
  1   207     -5.29296    0.30692
  1   208     -5.16438    0.16958
  1   209     -5.00927    0.05141



Forces in eV/Ang:
  0 Cu    0.01339    0.00627    0.08139
  1 Cu   -0.00884   -0.03596   -0.16570
  2 Cu    0.00072    0.00154    0.02332
  3 Cu   -0.15920   -0.06690   -0.10605
  4 Cu   -0.06119    0.08564   -0.01606
  5 Cu    0.05017   -0.06554   -0.11350
  6 Cu    0.00195   -0.00245   -0.00235
  7 Cu   -0.01084    0.01341   -0.01279
  8 Cu    0.05957   -0.08693    0.00622
  9 Cu   -0.12927    0.09456   -0.07740
 10 Cu    0.01035    0.01240   -0.01234
 11 Cu   -0.01746   -0.00662    0.02257
 12 Cu    0.07856   -0.00403    0.02609
 13 Cu   -0.00169    0.11487    0.01574
 14 Cu   -0.00287   -0.00636   -0.00359
 15 Cu    0.20467   -0.14573   -0.19351
 16 Cu    0.03870    0.05621    0.03799
 17 Cu    0.03872   -0.01474    0.05828
 18 Cu    0.00035   -0.00606    0.00434
 19 Cu   -0.01839   -0.11555    0.01274
 20 Cu    0.00640    0.01324    0.05118
 21 Cu    0.09956    0.06054   -0.08069
 22 Cu    0.00253    0.00386    0.00797
 23 Cu    0.00925   -0.00599    0.00919
 24 Cu   -0.08992   -0.01107    0.01432
 25 Cu    0.01880   -0.03005   -0.03562
 26 Cu    0.00866   -0.01202   -0.00430
 27 Cu   -0.00754   -0.00870    0.00431
 28 Cu    0.02532   -0.00284    0.06685
 29 Cu   -0.04879   -0.00567   -0.01235
 30 Cu   -0.00408   -0.00510    0.02399
 31 Cu   -0.03549    0.07230   -0.01171
 32 Cu   -0.06077   -0.05815    0.06091
 33 Cu    0.00171    0.07728   -0.11901
 34 Cu   -0.00828    0.00676   -0.02125
 35 Cu   -0.01180   -0.13724    0.13196
 36 N     0.19326    0.32442    0.38858
 37 O     0.35101    0.48056   -0.20445
 38 C     0.24021    0.52227    0.03248
 39 N    -0.15844    0.48813   -0.09673

System 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      2.868382    2.894244   17.971309    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158268    1.623644   19.902497    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496394    2.228945   18.944014    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125664    0.577297   17.441209    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:28:13  -3.68   +inf  -145.690131    3      1      
iter:   2  18:29:38  -4.58  -3.27  -145.686054    2      1      
iter:   3  18:31:03  -5.13  -3.47  -145.684623    3      1      
iter:   4  18:32:29  -4.48  -3.56  -145.683689    3      1      
iter:   5  18:33:54  -4.93  -3.74  -145.683408    3      1      
iter:   6  18:35:19  -5.36  -3.81  -145.683032    3      1      
iter:   7  18:36:44  -5.38  -4.13  -145.682901    2      1      
iter:   8  18:38:09  -6.07  -4.35  -145.682866    2      1      
iter:   9  18:39:34  -6.77  -4.38  -145.682847    2      1      
iter:  10  18:40:59  -5.77  -4.39  -145.682936    2      1      
iter:  11  18:42:24  -6.40  -4.64  -145.682939    2      1      
iter:  12  18:43:49  -7.28  -4.64  -145.682915    2      1      
iter:  13  18:45:14  -6.36  -4.67  -145.682899    2      1      
iter:  14  18:46:40  -7.34  -4.94  -145.682902    2      1      
iter:  15  18:48:05  -8.17  -4.96  -145.682902    2      1      

Converged after 15 iterations.

Dipole moment: (-0.119800, -5.508609, -0.533491) |e|*Ang

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

Kinetic:       -458.231018
Potential:     +337.088273
External:        +0.000000
XC:             -31.243087
Entropy (-ST):   -0.367020
Local:           +6.886440
--------------------------
Free energy:   -145.866412
Extrapolated:  -145.682902

Fermi level: -5.21618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75911    0.22125
  0   207     -5.64189    0.21912
  0   208     -5.52633    0.21266
  0   209     -5.35115    0.17646

  1   206     -5.53820    0.42737
  1   207     -5.29658    0.30704
  1   208     -5.16769    0.16938
  1   209     -5.01265    0.05135



Forces in eV/Ang:
  0 Cu    0.01354    0.00638    0.08149
  1 Cu   -0.00862   -0.03584   -0.16593
  2 Cu    0.00156    0.00035    0.02268
  3 Cu   -0.12792   -0.04728   -0.08179
  4 Cu   -0.06125    0.08566   -0.01644
  5 Cu    0.05029   -0.06555   -0.11349
  6 Cu    0.00182   -0.00209   -0.00509
  7 Cu   -0.00824    0.01185   -0.01017
  8 Cu    0.05959   -0.08699    0.00595
  9 Cu   -0.12936    0.09461   -0.07732
 10 Cu    0.00995    0.01334   -0.01326
 11 Cu   -0.01779   -0.00487    0.02290
 12 Cu    0.07843   -0.00396    0.02600
 13 Cu   -0.00186    0.11508    0.01555
 14 Cu   -0.00347   -0.00674   -0.00326
 15 Cu    0.20295   -0.14413   -0.19484
 16 Cu    0.03865    0.05607    0.03807
 17 Cu    0.03855   -0.01492    0.05808
 18 Cu    0.00068   -0.00641    0.00320
 19 Cu   -0.01476   -0.13327    0.02662
 20 Cu    0.00653    0.01333    0.05097
 21 Cu    0.09951    0.06028   -0.08096
 22 Cu    0.00228    0.00387    0.00539
 23 Cu    0.01051   -0.00707    0.01163
 24 Cu   -0.08994   -0.01114    0.01392
 25 Cu    0.01879   -0.02978   -0.03516
 26 Cu    0.00816   -0.01181   -0.00518
 27 Cu   -0.00726   -0.00850    0.00608
 28 Cu    0.02540   -0.00279    0.06636
 29 Cu   -0.04874   -0.00574   -0.01253
 30 Cu   -0.00421   -0.00517    0.02350
 31 Cu   -0.04929    0.07820   -0.00114
 32 Cu   -0.06091   -0.05813    0.06054
 33 Cu    0.00190    0.07724   -0.11890
 34 Cu   -0.00744    0.00707   -0.02296
 35 Cu   -0.01114   -0.14727    0.13734
 36 N     0.23377    0.48666    0.11745
 37 O     0.26520    0.36774   -0.01909
 38 C     0.25517    0.47624    0.05892
 39 N    -0.18155    0.50960   -0.13839

System 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      2.868137    2.894209   17.971311    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158265    1.623610   19.902273    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496244    2.228922   18.943909    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125571    0.577488   17.440956    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:55:58  -5.35   +inf  -145.683040    3      1      
iter:   2  18:57:23  -6.55  -4.23  -145.682915    2      1      
iter:   3  18:58:48  -6.62  -4.38  -145.682846    2      1      
iter:   4  19:00:13  -5.89  -4.54  -145.682903    2      1      
iter:   5  19:01:39  -6.77  -4.95  -145.682905    2      1      
iter:   6  19:03:04  -7.47  -4.98  -145.682890    2      1      

Converged after 6 iterations.

Dipole moment: (-0.121163, -5.506248, -0.533800) |e|*Ang

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

Kinetic:       -458.446424
Potential:     +337.294648
External:        +0.000000
XC:             -31.226606
Entropy (-ST):   -0.367039
Local:           +6.879012
--------------------------
Free energy:   -145.866410
Extrapolated:  -145.682890

Fermi level: -5.21706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76005    0.22125
  0   207     -5.64278    0.21912
  0   208     -5.52715    0.21265
  0   209     -5.35192    0.17642

  1   206     -5.53907    0.42737
  1   207     -5.29741    0.30699
  1   208     -5.16863    0.16944
  1   209     -5.01354    0.05136



Forces in eV/Ang:
  0 Cu    0.01351    0.00631    0.08022
  1 Cu   -0.00866   -0.03588   -0.16646
  2 Cu    0.00077    0.00120    0.02500
  3 Cu   -0.13177   -0.05074   -0.08676
  4 Cu   -0.06118    0.08566   -0.01731
  5 Cu    0.05012   -0.06542   -0.11394
  6 Cu    0.00194   -0.00259   -0.00178
  7 Cu   -0.00950    0.01264   -0.01390
  8 Cu    0.05960   -0.08691    0.00502
  9 Cu   -0.12918    0.09452   -0.07797
 10 Cu    0.01029    0.01277   -0.01106
 11 Cu   -0.01822   -0.00572    0.02141
 12 Cu    0.07852   -0.00398    0.02494
 13 Cu   -0.00163    0.11498    0.01511
 14 Cu   -0.00309   -0.00634   -0.00197
 15 Cu    0.20255   -0.14417   -0.19538
 16 Cu    0.03875    0.05615    0.03680
 17 Cu    0.03878   -0.01479    0.05755
 18 Cu    0.00030   -0.00622    0.00546
 19 Cu   -0.01487   -0.13045    0.02348
 20 Cu    0.00645    0.01334    0.05007
 21 Cu    0.09945    0.06053   -0.08128
 22 Cu    0.00256    0.00366    0.00820
 23 Cu    0.01007   -0.00720    0.00786
 24 Cu   -0.09000   -0.01114    0.01319
 25 Cu    0.01857   -0.02990   -0.03595
 26 Cu    0.00870   -0.01168   -0.00313
 27 Cu   -0.00664   -0.00844    0.00258
 28 Cu    0.02526   -0.00286    0.06564
 29 Cu   -0.04880   -0.00576   -0.01289
 30 Cu   -0.00400   -0.00549    0.02563
 31 Cu   -0.04708    0.07838   -0.00223
 32 Cu   -0.06086   -0.05819    0.05973
 33 Cu    0.00173    0.07712   -0.11960
 34 Cu   -0.00811    0.00725   -0.02045
 35 Cu   -0.01073   -0.14632    0.13640
 36 N     0.23783    0.49466    0.11204
 37 O     0.26231    0.36446   -0.01487
 38 C     0.25609    0.48166    0.06006
 39 N    -0.18087    0.50732   -0.13462

System 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      2.867860    2.894156   17.971534    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158354    1.623608   19.901962    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495923    2.229019   18.943804    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125561    0.577641   17.440796    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.61   +inf  -145.683415    2      1      
iter:   2  19:10:44  -6.45  -3.95  -145.682974    2      1      
iter:   3  19:12:09  -6.72  -4.31  -145.682851    2      1      
iter:   4  19:13:35  -6.58  -4.57  -145.682884    2      1      
iter:   5  19:15:01  -6.97  -4.81  -145.682884    2      1      
iter:   6  19:16:26  -7.49  -4.88  -145.682887    2      1      

Converged after 6 iterations.

Dipole moment: (-0.122280, -5.504644, -0.533990) |e|*Ang

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

Kinetic:       -458.250657
Potential:     +337.121648
External:        +0.000000
XC:             -31.252564
Entropy (-ST):   -0.367052
Local:           +6.882213
--------------------------
Free energy:   -145.866412
Extrapolated:  -145.682887

Fermi level: -5.21701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75998    0.22125
  0   207     -5.64273    0.21912
  0   208     -5.52712    0.21265
  0   209     -5.35198    0.17646

  1   206     -5.53902    0.42737
  1   207     -5.29733    0.30696
  1   208     -5.16858    0.16943
  1   209     -5.01353    0.05138



Forces in eV/Ang:
  0 Cu    0.01351    0.00631    0.08119
  1 Cu   -0.00875   -0.03589   -0.16655
  2 Cu    0.00088    0.00096    0.02318
  3 Cu   -0.13262   -0.05139   -0.08559
  4 Cu   -0.06116    0.08564   -0.01646
  5 Cu    0.05015   -0.06548   -0.11400
  6 Cu    0.00168   -0.00229   -0.00398
  7 Cu   -0.00993    0.01261   -0.01202
  8 Cu    0.05958   -0.08689    0.00590
  9 Cu   -0.12924    0.09452   -0.07780
 10 Cu    0.01028    0.01268   -0.01293
 11 Cu   -0.01771   -0.00563    0.02284
 12 Cu    0.07848   -0.00399    0.02580
 13 Cu   -0.00169    0.11496    0.01511
 14 Cu   -0.00281   -0.00657   -0.00326
 15 Cu    0.20356   -0.14512   -0.19425
 16 Cu    0.03873    0.05612    0.03776
 17 Cu    0.03864   -0.01477    0.05750
 18 Cu    0.00043   -0.00615    0.00386
 19 Cu   -0.01489   -0.12884    0.02340
 20 Cu    0.00648    0.01335    0.05094
 21 Cu    0.09948    0.06040   -0.08133
 22 Cu    0.00241    0.00383    0.00646
 23 Cu    0.00939   -0.00647    0.00973
 24 Cu   -0.08994   -0.01117    0.01399
 25 Cu    0.01875   -0.02984   -0.03571
 26 Cu    0.00830   -0.01167   -0.00443
 27 Cu   -0.00731   -0.00806    0.00473
 28 Cu    0.02526   -0.00283    0.06642
 29 Cu   -0.04871   -0.00570   -0.01292
 30 Cu   -0.00386   -0.00550    0.02420
 31 Cu   -0.04810    0.07831    0.00078
 32 Cu   -0.06087   -0.05815    0.06053
 33 Cu    0.00179    0.07722   -0.11944
 34 Cu   -0.00793    0.00715   -0.02214
 35 Cu   -0.01056   -0.14605    0.13725
 36 N     0.24328    0.50423    0.09660
 37 O     0.25603    0.35512    0.00306
 38 C     0.25553    0.48039    0.06228
 39 N    -0.17967    0.49994   -0.12695

System 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      2.865941    2.894245   17.972766    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158618    1.623290   19.900433    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493492    2.229902   18.943062    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125409    0.578627   17.440142    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:19:59  -4.19   +inf  -145.685995    3      1      
iter:   2  19:21:24  -5.03  -3.45  -145.683464    2      1      
iter:   3  19:22:49  -5.48  -3.79  -145.682800    2      1      
iter:   4  19:24:14  -5.29  -3.99  -145.682752    3      1      
iter:   5  19:25:39  -5.62  -4.14  -145.682707    2      1      
iter:   6  19:27:04  -6.00  -4.16  -145.682656    2      1      
iter:   7  19:28:29  -6.17  -4.51  -145.682627    2      1      
iter:   8  19:29:54  -6.45  -4.70  -145.682601    2      1      
iter:   9  19:31:20  -7.17  -4.75  -145.682596    2      1      
iter:  10  19:32:45  -6.31  -4.74  -145.682621    2      1      
iter:  11  19:34:11  -6.93  -4.96  -145.682620    2      1      
iter:  12  19:35:36  -7.86  -4.93  -145.682617    2      1      

Converged after 12 iterations.

Dipole moment: (-0.129395, -5.493671, -0.535346) |e|*Ang

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

Kinetic:       -458.095659
Potential:     +337.014000
External:        +0.000000
XC:             -31.301746
Entropy (-ST):   -0.367061
Local:           +6.884319
--------------------------
Free energy:   -145.866148
Extrapolated:  -145.682617

Fermi level: -5.21821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76123    0.22125
  0   207     -5.64380    0.21912
  0   208     -5.52824    0.21265
  0   209     -5.35368    0.17665

  1   206     -5.54018    0.42736
  1   207     -5.29840    0.30683
  1   208     -5.16983    0.16950
  1   209     -5.01482    0.05142



Forces in eV/Ang:
  0 Cu    0.01347    0.00624    0.08201
  1 Cu   -0.00873   -0.03605   -0.16569
  2 Cu    0.00092    0.00069    0.02283
  3 Cu   -0.13583   -0.05482   -0.08598
  4 Cu   -0.06132    0.08570   -0.01579
  5 Cu    0.05020   -0.06550   -0.11334
  6 Cu    0.00206   -0.00208   -0.00393
  7 Cu   -0.01140    0.01292   -0.00928
  8 Cu    0.05956   -0.08698    0.00659
  9 Cu   -0.12932    0.09472   -0.07717
 10 Cu    0.01024    0.01288   -0.01341
 11 Cu   -0.01785   -0.00658    0.02549
 12 Cu    0.07851   -0.00409    0.02649
 13 Cu   -0.00181    0.11488    0.01601
 14 Cu   -0.00287   -0.00697   -0.00341
 15 Cu    0.20516   -0.14709   -0.19313
 16 Cu    0.03868    0.05609    0.03851
 17 Cu    0.03867   -0.01487    0.05834
 18 Cu    0.00033   -0.00590    0.00408
 19 Cu   -0.01614   -0.12049    0.01482
 20 Cu    0.00645    0.01347    0.05161
 21 Cu    0.09943    0.06049   -0.08091
 22 Cu    0.00230    0.00391    0.00666
 23 Cu    0.00876   -0.00531    0.01159
 24 Cu   -0.08995   -0.01121    0.01468
 25 Cu    0.01885   -0.02995   -0.03476
 26 Cu    0.00834   -0.01209   -0.00428
 27 Cu   -0.00776   -0.00768    0.00807
 28 Cu    0.02545   -0.00275    0.06708
 29 Cu   -0.04879   -0.00565   -0.01221
 30 Cu   -0.00414   -0.00535    0.02442
 31 Cu   -0.05221    0.08174    0.00870
 32 Cu   -0.06079   -0.05805    0.06113
 33 Cu    0.00192    0.07734   -0.11866
 34 Cu   -0.00783    0.00739   -0.02192
 35 Cu   -0.00954   -0.14712    0.13922
 36 N     0.29282    0.56178   -0.03606
 37 O     0.22435    0.31692    0.08452
 38 C     0.26819    0.44179    0.09979
 39 N    -0.18549    0.47984   -0.11612

System 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      2.867597    2.894267   17.971658    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158338    1.623522   19.901882    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495525    2.229194   18.943753    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125559    0.577761   17.440794    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:48:58  -4.27   +inf  -145.684156    3      1      
iter:   2  19:50:23  -5.12  -3.48  -145.683262    2      1      
iter:   3  19:51:48  -5.57  -3.81  -145.683325    2      1      
iter:   4  19:53:13  -5.21  -4.10  -145.682992    3      1      
iter:   5  19:54:38  -5.46  -4.23  -145.683013    2      1      
iter:   6  19:56:03  -6.17  -4.29  -145.682884    2      1      
iter:   7  19:57:28  -6.40  -4.53  -145.682868    2      1      
iter:   8  19:58:53  -6.02  -4.54  -145.682888    2      1      
iter:   9  20:00:18  -6.53  -4.64  -145.682895    2      1      
iter:  10  20:01:44  -6.63  -4.68  -145.682885    2      1      
iter:  11  20:03:08  -7.30  -4.92  -145.682890    2      1      
iter:  12  20:04:31  -7.39  -4.93  -145.682891    2      1      
iter:  13  20:05:54  -7.49  -4.95  -145.682890    2      1      

Converged after 13 iterations.

Dipole moment: (-0.122958, -5.503504, -0.533453) |e|*Ang

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

Kinetic:       -458.279360
Potential:     +337.163847
External:        +0.000000
XC:             -31.249858
Entropy (-ST):   -0.367045
Local:           +6.866004
--------------------------
Free energy:   -145.866412
Extrapolated:  -145.682890

Fermi level: -5.21625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75934    0.22125
  0   207     -5.64207    0.21912
  0   208     -5.52632    0.21265
  0   209     -5.35132    0.17650

  1   206     -5.53824    0.42737
  1   207     -5.29660    0.30698
  1   208     -5.16785    0.16947
  1   209     -5.01274    0.05136



Forces in eV/Ang:
  0 Cu    0.01355    0.00630    0.08140
  1 Cu   -0.00864   -0.03589   -0.16579
  2 Cu    0.00039    0.00124    0.02422
  3 Cu   -0.13281   -0.05157   -0.08701
  4 Cu   -0.06124    0.08566   -0.01603
  5 Cu    0.05009   -0.06533   -0.11335
  6 Cu    0.00161   -0.00242   -0.00260
  7 Cu   -0.01040    0.01276   -0.01340
  8 Cu    0.05955   -0.08691    0.00626
  9 Cu   -0.12913    0.09446   -0.07721
 10 Cu    0.01053    0.01232   -0.01157
 11 Cu   -0.01829   -0.00604    0.02153
 12 Cu    0.07849   -0.00396    0.02613
 13 Cu   -0.00155    0.11494    0.01593
 14 Cu   -0.00248   -0.00635   -0.00229
 15 Cu    0.20373   -0.14418   -0.19529
 16 Cu    0.03875    0.05608    0.03797
 17 Cu    0.03880   -0.01472    0.05818
 18 Cu    0.00028   -0.00588    0.00493
 19 Cu   -0.01489   -0.12824    0.02262
 20 Cu    0.00648    0.01337    0.05128
 21 Cu    0.09943    0.06050   -0.08058
 22 Cu    0.00280    0.00359    0.00765
 23 Cu    0.00977   -0.00674    0.00844
 24 Cu   -0.08999   -0.01114    0.01442
 25 Cu    0.01852   -0.02992   -0.03534
 26 Cu    0.00865   -0.01172   -0.00404
 27 Cu   -0.00709   -0.00814    0.00307
 28 Cu    0.02532   -0.00284    0.06681
 29 Cu   -0.04884   -0.00575   -0.01202
 30 Cu   -0.00370   -0.00559    0.02523
 31 Cu   -0.04809    0.07929   -0.00154
 32 Cu   -0.06084   -0.05813    0.06086
 33 Cu    0.00168    0.07706   -0.11877
 34 Cu   -0.00850    0.00709   -0.02103
 35 Cu   -0.01010   -0.14701    0.13699
 36 N     0.26207    0.50520    0.07363
 37 O     0.25073    0.35247    0.02359
 38 C     0.27084    0.47626    0.06536
 39 N    -0.17847    0.49710   -0.12330

System 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      2.868001    2.894217   17.971386    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158230    1.623603   19.902295    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495896    2.229124   18.943898    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125648    0.577611   17.441037    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:09:30  -5.53   +inf  -145.682832    2      1      
iter:   2  20:10:55  -6.40  -4.01  -145.682866    2      1      
iter:   3  20:12:20  -6.75  -4.44  -145.682925    2      1      
iter:   4  20:13:45  -6.47  -4.74  -145.682874    2      1      
iter:   5  20:15:10  -7.16  -4.81  -145.682881    2      1      
iter:   6  20:16:36  -7.43  -4.85  -145.682878    2      1      

Converged after 6 iterations.

Dipole moment: (-0.122030, -5.505266, -0.533734) |e|*Ang

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

Kinetic:       -458.375908
Potential:     +337.241135
External:        +0.000000
XC:             -31.232019
Entropy (-ST):   -0.367083
Local:           +6.867455
--------------------------
Free energy:   -145.866420
Extrapolated:  -145.682878

Fermi level: -5.21692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75997    0.22125
  0   207     -5.64268    0.21912
  0   208     -5.52690    0.21264
  0   209     -5.35178    0.17642

  1   206     -5.53889    0.42736
  1   207     -5.29726    0.30698
  1   208     -5.16854    0.16950
  1   209     -5.01342    0.05137



Forces in eV/Ang:
  0 Cu    0.01351    0.00626    0.08042
  1 Cu   -0.00867   -0.03599   -0.16644
  2 Cu    0.00027    0.00146    0.02362
  3 Cu   -0.13374   -0.05137   -0.08352
  4 Cu   -0.06131    0.08559   -0.01715
  5 Cu    0.05005   -0.06529   -0.11419
  6 Cu    0.00199   -0.00257   -0.00314
  7 Cu   -0.01009    0.01330   -0.00895
  8 Cu    0.05946   -0.08691    0.00515
  9 Cu   -0.12913    0.09449   -0.07810
 10 Cu    0.01050    0.01242   -0.01263
 11 Cu   -0.01786   -0.00702    0.02576
 12 Cu    0.07854   -0.00395    0.02509
 13 Cu   -0.00144    0.11488    0.01511
 14 Cu   -0.00257   -0.00610   -0.00245
 15 Cu    0.20640   -0.14496   -0.19212
 16 Cu    0.03873    0.05612    0.03702
 17 Cu    0.03879   -0.01468    0.05748
 18 Cu    0.00019   -0.00613    0.00515
 19 Cu   -0.01563   -0.12718    0.02365
 20 Cu    0.00666    0.01343    0.05018
 21 Cu    0.09944    0.06058   -0.08143
 22 Cu    0.00291    0.00358    0.00718
 23 Cu    0.01062   -0.00771    0.01295
 24 Cu   -0.09000   -0.01121    0.01323
 25 Cu    0.01842   -0.02997   -0.03619
 26 Cu    0.00882   -0.01195   -0.00462
 27 Cu   -0.00753   -0.00818    0.00775
 28 Cu    0.02541   -0.00288    0.06569
 29 Cu   -0.04878   -0.00580   -0.01286
 30 Cu   -0.00399   -0.00570    0.02479
 31 Cu   -0.04673    0.07854    0.00070
 32 Cu   -0.06094   -0.05804    0.05982
 33 Cu    0.00167    0.07714   -0.11955
 34 Cu   -0.00865    0.00730   -0.02158
 35 Cu   -0.01093   -0.14639    0.13798
 36 N     0.25754    0.49199    0.09659
 37 O     0.25974    0.36412    0.00485
 38 C     0.27168    0.47873    0.06460
 39 N    -0.17704    0.49908   -0.11640

System 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      2.894128    2.890400   17.955006    ( 0.0000,  0.0000,  0.0000)
  37 O      2.151475    1.630272   19.928506    ( 0.0000,  0.0000,  0.0000)
  38 C      2.519347    2.225392   18.953398    ( 0.0000,  0.0000,  0.0000)
  39 N      1.132171    0.567282   17.458076    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:24:21  -1.93   +inf  -146.208816    4      1      
iter:   2  20:25:46  -2.80  -2.28  -145.807869    3      1      
iter:   3  20:27:11  -3.16  -2.58  -145.722232    3      1      
iter:   4  20:28:37  -3.40  -2.81  -145.680779    3      1      
iter:   5  20:30:02  -3.32  -3.01  -145.665139    3      1      
iter:   6  20:31:27  -3.51  -3.00  -145.647590    3      1      
iter:   7  20:32:52  -4.19  -3.35  -145.647397    3      1      
iter:   8  20:34:17  -4.56  -3.36  -145.646040    3      1      
iter:   9  20:35:42  -3.86  -3.44  -145.647319    3      1      
iter:  10  20:37:07  -4.79  -3.62  -145.646196    3      1      
iter:  11  20:38:32  -5.16  -3.66  -145.645288    2      1      
iter:  12  20:39:58  -4.13  -3.68  -145.645749    2      1      
iter:  13  20:41:23  -5.05  -3.88  -145.645554    2      1      
iter:  14  20:42:48  -5.11  -3.90  -145.644668    2      1      
iter:  15  20:44:14  -5.17  -3.98  -145.644539    2      1      
iter:  16  20:45:39  -5.89  -4.11  -145.644485    2      1      
iter:  17  20:47:05  -5.90  -4.18  -145.644394    2      1      
iter:  18  20:48:30  -5.73  -4.28  -145.644446    2      1      
iter:  19  20:49:56  -6.17  -4.26  -145.644406    2      1      
iter:  20  20:51:21  -6.91  -4.33  -145.644395    2      1      
iter:  21  20:52:46  -6.33  -4.35  -145.644374    2      1      
iter:  22  20:54:10  -6.41  -4.40  -145.644388    2      1      
iter:  23  20:55:33  -6.53  -4.53  -145.644370    2      1      
iter:  24  20:56:56  -6.91  -4.77  -145.644367    2      1      
iter:  25  20:58:19  -6.95  -4.83  -145.644369    2      1      
iter:  26  20:59:42  -6.96  -4.88  -145.644375    2      1      
iter:  27  21:01:05  -7.11  -4.89  -145.644377    2      1      
iter:  28  21:02:28  -7.54  -4.99  -145.644377    2      1      

Converged after 28 iterations.

Dipole moment: (-0.043511, -5.624198, -0.535330) |e|*Ang

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

Kinetic:       -462.722620
Potential:     +340.687902
External:        +0.000000
XC:             -30.279898
Entropy (-ST):   -0.367120
Local:           +6.853799
--------------------------
Free energy:   -145.827936
Extrapolated:  -145.644377

Fermi level: -5.21875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76075    0.22124
  0   207     -5.64525    0.21914
  0   208     -5.52699    0.21248
  0   209     -5.34758    0.17419

  1   206     -5.54072    0.42736
  1   207     -5.30135    0.30911
  1   208     -5.16913    0.16819
  1   209     -5.01427    0.05092



Forces in eV/Ang:
  0 Cu    0.01385    0.00642    0.08035
  1 Cu   -0.00847   -0.03649   -0.16616
  2 Cu    0.00092   -0.00274    0.02836
  3 Cu   -0.00368    0.02329    0.01461
  4 Cu   -0.06032    0.08570   -0.01756
  5 Cu    0.04927   -0.06553   -0.11432
  6 Cu   -0.00079   -0.00306   -0.00282
  7 Cu   -0.00118    0.00968   -0.01573
  8 Cu    0.05966   -0.08623    0.00533
  9 Cu   -0.12986    0.09433   -0.07811
 10 Cu    0.01050    0.01446   -0.00655
 11 Cu   -0.01476    0.00628    0.02450
 12 Cu    0.07810   -0.00391    0.02523
 13 Cu   -0.00140    0.11489    0.01329
 14 Cu   -0.00310   -0.00961   -0.00149
 15 Cu    0.18560   -0.14107   -0.18027
 16 Cu    0.03886    0.05631    0.03640
 17 Cu    0.03895   -0.01459    0.05692
 18 Cu    0.00038   -0.00744    0.00617
 19 Cu   -0.01820   -0.22117    0.08486
 20 Cu    0.00642    0.01281    0.04869
 21 Cu    0.09968    0.06098   -0.08114
 22 Cu    0.00160    0.00680    0.00631
 23 Cu    0.01192   -0.01059    0.01110
 24 Cu   -0.08982   -0.01133    0.01288
 25 Cu    0.01817   -0.02964   -0.03711
 26 Cu    0.00789   -0.01216   -0.00306
 27 Cu   -0.00226   -0.01046    0.00140
 28 Cu    0.02426   -0.00277    0.06561
 29 Cu   -0.04845   -0.00558   -0.01428
 30 Cu   -0.00151   -0.00446    0.02074
 31 Cu    0.03231    0.02844   -0.09387
 32 Cu   -0.06111   -0.05845    0.05929
 33 Cu    0.00201    0.07733   -0.11997
 34 Cu   -0.00609    0.01040   -0.02144
 35 Cu   -0.01481   -0.12140    0.11333
 36 N    -0.34457   -0.17626    1.50944
 37 O     0.83527    1.13094   -1.24265
 38 C     0.02274    0.53808    0.06490
 39 N    -0.23627    0.49234   -0.35733

System 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      2.868626    2.894110   17.971110    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158107    1.623956   19.902924    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496354    2.229163   18.944165    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125851    0.577352   17.441531    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:06:00  -1.99   +inf  -146.327830    4      1      
iter:   2  21:07:25  -2.85  -2.23  -145.837888    2      1      
iter:   3  21:08:50  -3.22  -2.60  -145.754187    3      1      
iter:   4  21:10:15  -3.36  -2.82  -145.711592    3      1      
iter:   5  21:11:41  -3.40  -3.10  -145.700980    3      1      
iter:   6  21:13:06  -3.52  -3.02  -145.686414    3      1      
iter:   7  21:14:31  -4.22  -3.36  -145.685798    2      1      
iter:   8  21:15:56  -3.89  -3.40  -145.684523    3      1      
iter:   9  21:17:28  -4.46  -3.68  -145.684299    3      1      
iter:  10  21:19:01  -4.78  -3.67  -145.683213    3      1      
iter:  11  21:20:34  -4.80  -3.75  -145.683316    2      1      
iter:  12  21:22:08  -4.80  -3.80  -145.683683    2      1      
iter:  13  21:23:44  -5.32  -3.97  -145.683768    2      1      
iter:  14  21:25:20  -5.74  -4.01  -145.683467    2      1      
iter:  15  21:26:56  -5.46  -4.04  -145.683175    2      1      
iter:  16  21:28:32  -5.81  -4.13  -145.683083    2      1      
iter:  17  21:30:09  -5.91  -4.22  -145.682986    2      1      
iter:  18  21:31:44  -5.83  -4.32  -145.682967    2      1      
iter:  19  21:33:20  -6.53  -4.38  -145.682970    2      1      
iter:  20  21:34:56  -6.60  -4.39  -145.682982    2      1      
iter:  21  21:36:32  -6.68  -4.42  -145.683003    2      1      
iter:  22  21:38:08  -6.56  -4.45  -145.682986    2      1      
iter:  23  21:39:44  -6.76  -4.53  -145.682982    2      1      
iter:  24  21:41:20  -6.98  -4.60  -145.682969    2      1      
iter:  25  21:42:55  -7.51  -4.77  -145.682970    2      1      

Converged after 25 iterations.

Dipole moment: (-0.119894, -5.508072, -0.533422) |e|*Ang

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

Kinetic:       -458.465563
Potential:     +337.288217
External:        +0.000000
XC:             -31.217107
Entropy (-ST):   -0.367049
Local:           +6.895008
--------------------------
Free energy:   -145.866494
Extrapolated:  -145.682970

Fermi level: -5.21661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75964    0.22125
  0   207     -5.64239    0.21912
  0   208     -5.52665    0.21265
  0   209     -5.35147    0.17642

  1   206     -5.53865    0.42737
  1   207     -5.29698    0.30701
  1   208     -5.16816    0.16942
  1   209     -5.01310    0.05136



Forces in eV/Ang:
  0 Cu    0.01360    0.00634    0.07967
  1 Cu   -0.00850   -0.03593   -0.16685
  2 Cu    0.00059    0.00041    0.02453
  3 Cu   -0.13037   -0.05044   -0.08095
  4 Cu   -0.06127    0.08562   -0.01788
  5 Cu    0.05003   -0.06510   -0.11440
  6 Cu    0.00139   -0.00214   -0.00410
  7 Cu   -0.00641    0.01239   -0.00879
  8 Cu    0.05949   -0.08698    0.00431
  9 Cu   -0.12909    0.09435   -0.07809
 10 Cu    0.01032    0.01258   -0.01178
 11 Cu   -0.01819   -0.00469    0.02425
 12 Cu    0.07846   -0.00391    0.02436
 13 Cu   -0.00143    0.11503    0.01514
 14 Cu   -0.00320   -0.00709   -0.00174
 15 Cu    0.20397   -0.14501   -0.19168
 16 Cu    0.03870    0.05601    0.03638
 17 Cu    0.03888   -0.01472    0.05741
 18 Cu    0.00003   -0.00591    0.00438
 19 Cu   -0.01688   -0.12810    0.02149
 20 Cu    0.00662    0.01344    0.04945
 21 Cu    0.09941    0.06055   -0.08124
 22 Cu    0.00217    0.00367    0.00616
 23 Cu    0.01158   -0.00937    0.01356
 24 Cu   -0.09000   -0.01121    0.01240
 25 Cu    0.01824   -0.02994   -0.03603
 26 Cu    0.00900   -0.01168   -0.00510
 27 Cu   -0.00627   -0.00886    0.00746
 28 Cu    0.02539   -0.00282    0.06486
 29 Cu   -0.04883   -0.00576   -0.01262
 30 Cu   -0.00327   -0.00518    0.02380
 31 Cu   -0.04981    0.07871    0.00035
 32 Cu   -0.06090   -0.05807    0.05907
 33 Cu    0.00169    0.07693   -0.11964
 34 Cu   -0.00787    0.00784   -0.02174
 35 Cu   -0.01125   -0.14661    0.13574
 36 N     0.25302    0.47697    0.13073
 37 O     0.26992    0.37548   -0.02248
 38 C     0.27746    0.47716    0.06538
 39 N    -0.17141    0.50407   -0.10276

System 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      2.868348    2.894125   17.971425    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158128    1.623899   19.902489    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496010    2.229189   18.944079    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125957    0.577562   17.441620    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:46:58  -5.45   +inf  -145.683319    2      1      
iter:   2  21:48:34  -6.33  -4.01  -145.682972    2      1      
iter:   3  21:50:10  -6.92  -4.30  -145.682916    2      1      
iter:   4  21:51:45  -6.17  -4.40  -145.682945    2      1      
iter:   5  21:53:21  -7.19  -4.82  -145.682915    2      1      
iter:   6  21:54:57  -7.07  -4.92  -145.682901    2      1      
iter:   7  21:56:31  -7.36  -5.08  -145.682916    2      1      
iter:   8  21:58:04  -7.47  -5.15  -145.682922    2      1      

Converged after 8 iterations.

Dipole moment: (-0.121401, -5.505814, -0.534142) |e|*Ang

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

Kinetic:       -458.373586
Potential:     +337.224720
External:        +0.000000
XC:             -31.230389
Entropy (-ST):   -0.367070
Local:           +6.879868
--------------------------
Free energy:   -145.866457
Extrapolated:  -145.682922

Fermi level: -5.21732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76022    0.22125
  0   207     -5.64299    0.21912
  0   208     -5.52740    0.21265
  0   209     -5.35219    0.17643

  1   206     -5.53931    0.42737
  1   207     -5.29771    0.30703
  1   208     -5.16886    0.16941
  1   209     -5.01379    0.05136



Forces in eV/Ang:
  0 Cu    0.01346    0.00632    0.08035
  1 Cu   -0.00870   -0.03587   -0.16661
  2 Cu    0.00111    0.00114    0.02464
  3 Cu   -0.12406   -0.04702   -0.07972
  4 Cu   -0.06116    0.08562   -0.01724
  5 Cu    0.05012   -0.06547   -0.11423
  6 Cu    0.00192   -0.00239   -0.00245
  7 Cu   -0.01038    0.01271   -0.01226
  8 Cu    0.05961   -0.08688    0.00516
  9 Cu   -0.12922    0.09451   -0.07814
 10 Cu    0.01039    0.01291   -0.01131
 11 Cu   -0.01777   -0.00582    0.02311
 12 Cu    0.07852   -0.00402    0.02503
 13 Cu   -0.00170    0.11498    0.01477
 14 Cu   -0.00301   -0.00642   -0.00186
 15 Cu    0.20241   -0.14480   -0.19379
 16 Cu    0.03870    0.05614    0.03697
 17 Cu    0.03866   -0.01480    0.05732
 18 Cu    0.00037   -0.00643    0.00525
 19 Cu   -0.01448   -0.13161    0.02504
 20 Cu    0.00645    0.01336    0.05010
 21 Cu    0.09945    0.06040   -0.08171
 22 Cu    0.00234    0.00378    0.00788
 23 Cu    0.00926   -0.00640    0.00953
 24 Cu   -0.08994   -0.01116    0.01319
 25 Cu    0.01871   -0.02980   -0.03613
 26 Cu    0.00832   -0.01168   -0.00315
 27 Cu   -0.00723   -0.00795    0.00460
 28 Cu    0.02527   -0.00285    0.06569
 29 Cu   -0.04871   -0.00572   -0.01328
 30 Cu   -0.00405   -0.00559    0.02561
 31 Cu   -0.04701    0.07803   -0.00017
 32 Cu   -0.06088   -0.05813    0.05974
 33 Cu    0.00179    0.07719   -0.11977
 34 Cu   -0.00794    0.00712   -0.02066
 35 Cu   -0.01026   -0.14604    0.13756
 36 N     0.23662    0.50042    0.11421
 37 O     0.26260    0.36363   -0.01796
 38 C     0.25793    0.47806    0.06156
 39 N    -0.18366    0.50022   -0.13939

System 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      2.867054    2.894350   17.972484    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158198    1.623521   19.901003    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494686    2.229366   18.943660    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125942    0.578027   17.441212    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.52   +inf  -145.684222    3      1      
iter:   2  22:03:48  -5.39  -3.62  -145.683048    2      1      
iter:   3  22:05:24  -5.85  -3.93  -145.682681    2      1      
iter:   4  22:07:00  -5.51  -4.13  -145.682676    3      1      
iter:   5  22:08:36  -5.87  -4.27  -145.682654    2      1      
iter:   6  22:10:12  -6.27  -4.29  -145.682622    2      1      
iter:   7  22:11:48  -6.40  -4.64  -145.682611    2      1      
iter:   8  22:13:24  -6.57  -4.76  -145.682575    2      1      
iter:   9  22:15:00  -7.26  -4.92  -145.682573    2      1      
iter:  10  22:16:33  -6.61  -4.93  -145.682605    2      1      
iter:  11  22:18:05  -7.16  -4.99  -145.682606    2      1      
iter:  12  22:19:37  -7.58  -5.07  -145.682595    2      1      

Converged after 12 iterations.

Dipole moment: (-0.124750, -5.500882, -0.533902) |e|*Ang

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

Kinetic:       -458.176296
Potential:     +337.072552
External:        +0.000000
XC:             -31.276262
Entropy (-ST):   -0.367083
Local:           +6.880952
--------------------------
Free energy:   -145.866137
Extrapolated:  -145.682595

Fermi level: -5.21700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75997    0.22125
  0   207     -5.64261    0.21912
  0   208     -5.52708    0.21265
  0   209     -5.35219    0.17654

  1   206     -5.53898    0.42736
  1   207     -5.29731    0.30694
  1   208     -5.16855    0.16941
  1   209     -5.01355    0.05139



Forces in eV/Ang:
  0 Cu    0.01351    0.00632    0.08047
  1 Cu   -0.00866   -0.03589   -0.16642
  2 Cu    0.00124    0.00071    0.02397
  3 Cu   -0.12581   -0.04869   -0.07903
  4 Cu   -0.06121    0.08568   -0.01723
  5 Cu    0.05024   -0.06551   -0.11416
  6 Cu    0.00193   -0.00220   -0.00330
  7 Cu   -0.01074    0.01272   -0.00976
  8 Cu    0.05959   -0.08696    0.00515
  9 Cu   -0.12931    0.09462   -0.07798
 10 Cu    0.01035    0.01307   -0.01222
 11 Cu   -0.01788   -0.00605    0.02502
 12 Cu    0.07849   -0.00403    0.02509
 13 Cu   -0.00188    0.11503    0.01508
 14 Cu   -0.00303   -0.00680   -0.00221
 15 Cu    0.20406   -0.14578   -0.19296
 16 Cu    0.03868    0.05608    0.03706
 17 Cu    0.03863   -0.01492    0.05754
 18 Cu    0.00043   -0.00638    0.00481
 19 Cu   -0.01510   -0.12719    0.02044
 20 Cu    0.00645    0.01340    0.05012
 21 Cu    0.09944    0.06035   -0.08161
 22 Cu    0.00204    0.00404    0.00720
 23 Cu    0.00898   -0.00597    0.01147
 24 Cu   -0.08996   -0.01120    0.01319
 25 Cu    0.01886   -0.02984   -0.03573
 26 Cu    0.00828   -0.01192   -0.00379
 27 Cu   -0.00761   -0.00755    0.00745
 28 Cu    0.02535   -0.00278    0.06566
 29 Cu   -0.04879   -0.00565   -0.01302
 30 Cu   -0.00413   -0.00550    0.02512
 31 Cu   -0.05142    0.08045    0.00660
 32 Cu   -0.06085   -0.05811    0.05972
 33 Cu    0.00190    0.07723   -0.11952
 34 Cu   -0.00763    0.00735   -0.02117
 35 Cu   -0.00971   -0.14728    0.13876
 36 N     0.27825    0.52658    0.02406
 37 O     0.23329    0.31755    0.07927
 38 C     0.27838    0.47860    0.05265
 39 N    -0.18868    0.48769   -0.12852

System 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      2.867997    2.894241   17.971741    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158059    1.623810   19.902130    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495595    2.229292   18.943978    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125947    0.577619   17.441489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.75   +inf  -145.683093    3      1      
iter:   2  22:25:09  -5.64  -3.72  -145.682954    2      1      
iter:   3  22:26:45  -6.03  -4.01  -145.683040    2      1      
iter:   4  22:28:20  -5.84  -4.22  -145.682919    2      1      
iter:   5  22:29:56  -5.97  -4.39  -145.682912    2      1      
iter:   6  22:31:32  -6.46  -4.50  -145.682849    2      1      
iter:   7  22:33:08  -6.81  -4.78  -145.682837    2      1      
iter:   8  22:34:44  -6.72  -4.81  -145.682838    2      1      
iter:   9  22:36:20  -7.39  -4.85  -145.682842    2      1      
iter:  10  22:37:55  -7.33  -5.04  -145.682850    2      1      
iter:  11  22:39:28  -7.79  -5.12  -145.682853    2      1      

Converged after 11 iterations.

Dipole moment: (-0.121682, -5.505173, -0.533758) |e|*Ang

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

Kinetic:       -458.259012
Potential:     +337.141368
External:        +0.000000
XC:             -31.247466
Entropy (-ST):   -0.367072
Local:           +6.865793
--------------------------
Free energy:   -145.866389
Extrapolated:  -145.682853

Fermi level: -5.21664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75959    0.22125
  0   207     -5.64233    0.21912
  0   208     -5.52667    0.21265
  0   209     -5.35159    0.17645

  1   206     -5.53860    0.42736
  1   207     -5.29703    0.30702
  1   208     -5.16820    0.16943
  1   209     -5.01311    0.05136



Forces in eV/Ang:
  0 Cu    0.01359    0.00632    0.08141
  1 Cu   -0.00862   -0.03593   -0.16596
  2 Cu    0.00073    0.00082    0.02385
  3 Cu   -0.12478   -0.04706   -0.08055
  4 Cu   -0.06124    0.08567   -0.01610
  5 Cu    0.05009   -0.06535   -0.11368
  6 Cu    0.00170   -0.00235   -0.00333
  7 Cu   -0.00930    0.01229   -0.01214
  8 Cu    0.05955   -0.08692    0.00613
  9 Cu   -0.12922    0.09449   -0.07755
 10 Cu    0.01047    0.01282   -0.01191
 11 Cu   -0.01838   -0.00525    0.02260
 12 Cu    0.07845   -0.00395    0.02613
 13 Cu   -0.00166    0.11495    0.01561
 14 Cu   -0.00295   -0.00669   -0.00248
 15 Cu    0.20269   -0.14295   -0.19291
 16 Cu    0.03871    0.05604    0.03798
 17 Cu    0.03876   -0.01480    0.05787
 18 Cu    0.00023   -0.00623    0.00439
 19 Cu   -0.01453   -0.13112    0.02600
 20 Cu    0.00649    0.01337    0.05116
 21 Cu    0.09941    0.06050   -0.08091
 22 Cu    0.00235    0.00378    0.00696
 23 Cu    0.01033   -0.00739    0.01000
 24 Cu   -0.09001   -0.01118    0.01424
 25 Cu    0.01859   -0.02992   -0.03562
 26 Cu    0.00875   -0.01185   -0.00473
 27 Cu   -0.00708   -0.00801    0.00441
 28 Cu    0.02535   -0.00283    0.06667
 29 Cu   -0.04878   -0.00568   -0.01236
 30 Cu   -0.00373   -0.00541    0.02440
 31 Cu   -0.04890    0.07847   -0.00039
 32 Cu   -0.06086   -0.05811    0.06073
 33 Cu    0.00179    0.07714   -0.11910
 34 Cu   -0.00797    0.00742   -0.02160
 35 Cu   -0.01062   -0.14714    0.13763
 36 N     0.25370    0.50153    0.08157
 37 O     0.25392    0.35424    0.02064
 38 C     0.27303    0.48329    0.05576
 39 N    -0.18297    0.49898   -0.12889

System 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      2.869669    2.894059   17.970861    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158012    1.624616   19.904165    ( 0.0000,  0.0000,  0.0000)
  38 C      2.497143    2.229078   18.944766    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126118    0.576761   17.442047    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.33   +inf  -145.684125    3      1      
iter:   2  22:45:00  -5.20  -3.52  -145.683411    2      1      
iter:   3  22:46:36  -5.64  -3.84  -145.683462    2      1      
iter:   4  22:48:13  -5.51  -4.06  -145.683171    3      1      
iter:   5  22:49:49  -5.70  -4.19  -145.683140    2      1      
iter:   6  22:51:25  -6.09  -4.21  -145.683057    2      1      
iter:   7  22:53:01  -6.34  -4.58  -145.683059    2      1      
iter:   8  22:54:37  -6.40  -4.67  -145.683101    2      1      
iter:   9  22:56:13  -7.09  -4.87  -145.683101    2      1      
iter:  10  22:57:49  -6.52  -4.87  -145.683079    2      1      
iter:  11  22:59:25  -7.02  -5.04  -145.683085    2      1      
iter:  12  23:00:55  -7.31  -5.10  -145.683083    2      1      
iter:  13  23:02:26  -8.01  -5.13  -145.683082    2      1      

Converged after 13 iterations.

Dipole moment: (-0.116050, -5.514468, -0.533959) |e|*Ang

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

Kinetic:       -458.599240
Potential:     +337.414747
External:        +0.000000
XC:             -31.183505
Entropy (-ST):   -0.367065
Local:           +6.868448
--------------------------
Free energy:   -145.866614
Extrapolated:  -145.683082

Fermi level: -5.21698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75986    0.22125
  0   207     -5.64280    0.21912
  0   208     -5.52693    0.21264
  0   209     -5.35148    0.17629

  1   206     -5.53894    0.42736
  1   207     -5.29749    0.30714
  1   208     -5.16851    0.16940
  1   209     -5.01336    0.05131



Forces in eV/Ang:
  0 Cu    0.01353    0.00630    0.08128
  1 Cu   -0.00865   -0.03590   -0.16620
  2 Cu    0.00036    0.00131    0.02438
  3 Cu   -0.12409   -0.04513   -0.07963
  4 Cu   -0.06121    0.08560   -0.01622
  5 Cu    0.04999   -0.06529   -0.11366
  6 Cu    0.00169   -0.00257   -0.00260
  7 Cu   -0.00898    0.01262   -0.01310
  8 Cu    0.05953   -0.08685    0.00604
  9 Cu   -0.12909    0.09440   -0.07762
 10 Cu    0.01055    0.01244   -0.01150
 11 Cu   -0.01790   -0.00554    0.02190
 12 Cu    0.07849   -0.00393    0.02597
 13 Cu   -0.00140    0.11489    0.01542
 14 Cu   -0.00265   -0.00629   -0.00229
 15 Cu    0.20388   -0.14368   -0.19435
 16 Cu    0.03875    0.05612    0.03784
 17 Cu    0.03879   -0.01465    0.05781
 18 Cu    0.00016   -0.00604    0.00487
 19 Cu   -0.01435   -0.13623    0.03100
 20 Cu    0.00654    0.01334    0.05111
 21 Cu    0.09944    0.06057   -0.08088
 22 Cu    0.00290    0.00352    0.00746
 23 Cu    0.01066   -0.00796    0.00945
 24 Cu   -0.08997   -0.01114    0.01422
 25 Cu    0.01835   -0.02989   -0.03586
 26 Cu    0.00868   -0.01162   -0.00397
 27 Cu   -0.00661   -0.00859    0.00311
 28 Cu    0.02528   -0.00289    0.06662
 29 Cu   -0.04873   -0.00582   -0.01250
 30 Cu   -0.00362   -0.00563    0.02491
 31 Cu   -0.04430    0.07631   -0.00583
 32 Cu   -0.06091   -0.05812    0.06072
 33 Cu    0.00163    0.07707   -0.11925
 34 Cu   -0.00856    0.00726   -0.02132
 35 Cu   -0.01144   -0.14591    0.13649
 36 N     0.21070    0.46549    0.18160
 37 O     0.28264    0.39491   -0.07566
 38 C     0.25671    0.49063    0.04955
 39 N    -0.17993    0.51487   -0.13853

System 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      2.868495    2.894200   17.971487    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158008    1.624108   19.902821    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496027    2.229304   18.944215    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126010    0.577295   17.441682    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:06:26  -4.65   +inf  -145.684402    3      1      
iter:   2  23:08:01  -5.52  -3.68  -145.683355    2      1      
iter:   3  23:09:36  -5.94  -4.00  -145.683014    2      1      
iter:   4  23:11:12  -5.85  -4.18  -145.682993    3      1      
iter:   5  23:12:48  -6.02  -4.39  -145.682965    2      1      
iter:   6  23:14:24  -6.44  -4.43  -145.682977    2      1      
iter:   7  23:16:00  -6.70  -4.74  -145.682972    2      1      
iter:   8  23:17:36  -6.91  -4.94  -145.682956    2      1      
iter:   9  23:19:12  -7.76  -4.98  -145.682955    2      1      

Converged after 9 iterations.

Dipole moment: (-0.119848, -5.508782, -0.534252) |e|*Ang

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

Kinetic:       -458.496216
Potential:     +337.326774
External:        +0.000000
XC:             -31.214768
Entropy (-ST):   -0.367081
Local:           +6.884796
--------------------------
Free energy:   -145.866495
Extrapolated:  -145.682955

Fermi level: -5.21777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76078    0.22125
  0   207     -5.64357    0.21912
  0   208     -5.52782    0.21265
  0   209     -5.35261    0.17641

  1   206     -5.53981    0.42737
  1   207     -5.29815    0.30702
  1   208     -5.16929    0.16939
  1   209     -5.01425    0.05136



Forces in eV/Ang:
  0 Cu    0.01354    0.00637    0.07921
  1 Cu   -0.00860   -0.03582   -0.16682
  2 Cu    0.00093    0.00087    0.02497
  3 Cu   -0.12557   -0.04871   -0.07914
  4 Cu   -0.06107    0.08568   -0.01851
  5 Cu    0.05024   -0.06551   -0.11445
  6 Cu    0.00146   -0.00223   -0.00197
  7 Cu   -0.01183    0.01309   -0.01144
  8 Cu    0.05961   -0.08691    0.00405
  9 Cu   -0.12928    0.09459   -0.07820
 10 Cu    0.01050    0.01253   -0.01088
 11 Cu   -0.01797   -0.00601    0.02421
 12 Cu    0.07849   -0.00397    0.02389
 13 Cu   -0.00184    0.11512    0.01477
 14 Cu   -0.00227   -0.00666   -0.00141
 15 Cu    0.20413   -0.14690   -0.19429
 16 Cu    0.03874    0.05617    0.03581
 17 Cu    0.03871   -0.01486    0.05731
 18 Cu    0.00066   -0.00602    0.00579
 19 Cu   -0.01480   -0.13156    0.02265
 20 Cu    0.00648    0.01329    0.04891
 21 Cu    0.09945    0.06031   -0.08176
 22 Cu    0.00231    0.00413    0.00857
 23 Cu    0.00850   -0.00526    0.00997
 24 Cu   -0.08998   -0.01117    0.01206
 25 Cu    0.01876   -0.02974   -0.03611
 26 Cu    0.00784   -0.01162   -0.00225
 27 Cu   -0.00750   -0.00767    0.00574
 28 Cu    0.02514   -0.00280    0.06464
 29 Cu   -0.04887   -0.00568   -0.01325
 30 Cu   -0.00389   -0.00579    0.02653
 31 Cu   -0.04622    0.07853    0.00081
 32 Cu   -0.06090   -0.05826    0.05862
 33 Cu    0.00184    0.07707   -0.11974
 34 Cu   -0.00804    0.00715   -0.02012
 35 Cu   -0.00932   -0.14548    0.13707
 36 N     0.23674    0.49833    0.12079
 37 O     0.26611    0.36449   -0.03120
 38 C     0.25501    0.47335    0.06660
 39 N    -0.18464    0.49864   -0.14088

System 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      2.867998    2.894372   17.971908    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158043    1.623818   19.902070    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495510    2.229376   18.944046    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125900    0.577413   17.441502    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:26:20  -5.11   +inf  -145.683480    2      1      
iter:   2  23:27:56  -6.05  -3.96  -145.683071    2      1      
iter:   3  23:29:32  -6.47  -4.23  -145.682899    2      1      
iter:   4  23:31:08  -5.56  -4.44  -145.682883    2      1      
iter:   5  23:32:44  -6.26  -4.73  -145.682882    2      1      
iter:   6  23:34:20  -6.48  -4.74  -145.682863    2      1      
iter:   7  23:35:56  -6.75  -4.97  -145.682872    2      1      
iter:   8  23:37:31  -7.56  -5.02  -145.682855    2      1      

Converged after 8 iterations.

Dipole moment: (-0.120739, -5.507202, -0.534017) |e|*Ang

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

Kinetic:       -458.321274
Potential:     +337.182568
External:        +0.000000
XC:             -31.243310
Entropy (-ST):   -0.367075
Local:           +6.882699
--------------------------
Free energy:   -145.866392
Extrapolated:  -145.682855

Fermi level: -5.21723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76025    0.22125
  0   207     -5.64295    0.21912
  0   208     -5.52728    0.21265
  0   209     -5.35216    0.17645

  1   206     -5.53921    0.42737
  1   207     -5.29759    0.30699
  1   208     -5.16879    0.16943
  1   209     -5.01369    0.05135



Forces in eV/Ang:
  0 Cu    0.01350    0.00630    0.08031
  1 Cu   -0.00864   -0.03595   -0.16682
  2 Cu    0.00060    0.00107    0.02450
  3 Cu   -0.12637   -0.04828   -0.08126
  4 Cu   -0.06120    0.08562   -0.01729
  5 Cu    0.05003   -0.06535   -0.11428
  6 Cu    0.00168   -0.00229   -0.00259
  7 Cu   -0.01034    0.01275   -0.01281
  8 Cu    0.05957   -0.08687    0.00513
  9 Cu   -0.12914    0.09451   -0.07809
 10 Cu    0.01054    0.01246   -0.01157
 11 Cu   -0.01787   -0.00573    0.02237
 12 Cu    0.07852   -0.00399    0.02500
 13 Cu   -0.00154    0.11494    0.01490
 14 Cu   -0.00249   -0.00657   -0.00201
 15 Cu    0.20288   -0.14514   -0.19487
 16 Cu    0.03875    0.05608    0.03690
 17 Cu    0.03881   -0.01474    0.05723
 18 Cu    0.00029   -0.00589    0.00509
 19 Cu   -0.01460   -0.13125    0.02399
 20 Cu    0.00645    0.01341    0.05017
 21 Cu    0.09940    0.06054   -0.08160
 22 Cu    0.00262    0.00370    0.00773
 23 Cu    0.00944   -0.00645    0.00888
 24 Cu   -0.08997   -0.01115    0.01325
 25 Cu    0.01850   -0.02983   -0.03604
 26 Cu    0.00830   -0.01168   -0.00323
 27 Cu   -0.00726   -0.00802    0.00373
 28 Cu    0.02527   -0.00287    0.06571
 29 Cu   -0.04877   -0.00576   -0.01312
 30 Cu   -0.00374   -0.00568    0.02557
 31 Cu   -0.04895    0.07938    0.00116
 32 Cu   -0.06085   -0.05812    0.05976
 33 Cu    0.00174    0.07711   -0.11976
 34 Cu   -0.00835    0.00722   -0.02096
 35 Cu   -0.01027   -0.14704    0.13769
 36 N     0.24666    0.50930    0.08687
 37 O     0.25368    0.34884    0.00453
 38 C     0.26198    0.47673    0.05914
 39 N    -0.18327    0.50032   -0.13765

System 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      2.867609    2.894546   17.972098    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157961    1.623566   19.901641    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495107    2.229506   18.943893    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125859    0.577506   17.441376    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:01  -5.61   +inf  -145.683117    2      1      
iter:   2  23:44:37  -6.43  -4.10  -145.682845    2      1      
iter:   3  23:46:13  -6.84  -4.49  -145.682752    2      1      
iter:   4  23:47:49  -6.61  -4.85  -145.682760    2      1      
iter:   5  23:49:25  -7.06  -5.10  -145.682754    2      1      
iter:   6  23:51:01  -7.46  -5.14  -145.682758    2      1      

Converged after 6 iterations.

Dipole moment: (-0.121335, -5.506138, -0.534024) |e|*Ang

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

Kinetic:       -458.238630
Potential:     +337.116164
External:        +0.000000
XC:             -31.255870
Entropy (-ST):   -0.367066
Local:           +6.879111
--------------------------
Free energy:   -145.866291
Extrapolated:  -145.682758

Fermi level: -5.21705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76006    0.22125
  0   207     -5.64272    0.21912
  0   208     -5.52713    0.21265
  0   209     -5.35205    0.17647

  1   206     -5.53902    0.42736
  1   207     -5.29740    0.30699
  1   208     -5.16862    0.16944
  1   209     -5.01350    0.05135



Forces in eV/Ang:
  0 Cu    0.01351    0.00632    0.08087
  1 Cu   -0.00866   -0.03587   -0.16637
  2 Cu    0.00082    0.00112    0.02416
  3 Cu   -0.12706   -0.04846   -0.08176
  4 Cu   -0.06122    0.08564   -0.01670
  5 Cu    0.05012   -0.06538   -0.11386
  6 Cu    0.00183   -0.00237   -0.00304
  7 Cu   -0.01013    0.01271   -0.01226
  8 Cu    0.05957   -0.08693    0.00564
  9 Cu   -0.12915    0.09449   -0.07780
 10 Cu    0.01042    0.01270   -0.01200
 11 Cu   -0.01797   -0.00584    0.02271
 12 Cu    0.07850   -0.00397    0.02556
 13 Cu   -0.00161    0.11497    0.01529
 14 Cu   -0.00278   -0.00642   -0.00217
 15 Cu    0.20298   -0.14444   -0.19404
 16 Cu    0.03872    0.05610    0.03747
 17 Cu    0.03873   -0.01476    0.05766
 18 Cu    0.00032   -0.00619    0.00476
 19 Cu   -0.01439   -0.13061    0.02443
 20 Cu    0.00651    0.01338    0.05070
 21 Cu    0.09942    0.06045   -0.08129
 22 Cu    0.00249    0.00367    0.00726
 23 Cu    0.00966   -0.00687    0.00950
 24 Cu   -0.08998   -0.01116    0.01374
 25 Cu    0.01857   -0.02984   -0.03574
 26 Cu    0.00837   -0.01165   -0.00385
 27 Cu   -0.00736   -0.00778    0.00446
 28 Cu    0.02532   -0.00284    0.06621
 29 Cu   -0.04877   -0.00575   -0.01270
 30 Cu   -0.00390   -0.00568    0.02521
 31 Cu   -0.05017    0.07963    0.00227
 32 Cu   -0.06088   -0.05813    0.06025
 33 Cu    0.00175    0.07711   -0.11941
 34 Cu   -0.00815    0.00719   -0.02135
 35 Cu   -0.01053   -0.14747    0.13817
 36 N     0.24771    0.51388    0.06925
 37 O     0.24561    0.34109    0.02367
 38 C     0.26140    0.47742    0.05646
 39 N    -0.18258    0.50116   -0.13603

System 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      2.867656    2.894546   17.971980    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157905    1.623606   19.901799    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495189    2.229550   18.943915    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125875    0.577476   17.441422    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -6.29   +inf  -145.682719    2      1      
iter:   2  23:59:37  -7.19  -4.40  -145.682775    2      1      
iter:   3  00:01:13  -7.55  -4.75  -145.682806    2      1      

Converged after 3 iterations.

Dipole moment: (-0.121098, -5.506869, -0.533135) |e|*Ang

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

Kinetic:       -458.390062
Potential:     +337.256929
External:        +0.000000
XC:             -31.236627
Entropy (-ST):   -0.367037
Local:           +6.870473
--------------------------
Free energy:   -145.866324
Extrapolated:  -145.682806

Fermi level: -5.21596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75913    0.22125
  0   207     -5.64171    0.21912
  0   208     -5.52596    0.21264
  0   209     -5.35105    0.17650

  1   206     -5.53792    0.42736
  1   207     -5.29636    0.30704
  1   208     -5.16755    0.16946
  1   209     -5.01240    0.05134



Forces in eV/Ang:
  0 Cu    0.01347    0.00637    0.08132
  1 Cu   -0.00871   -0.03566   -0.16595
  2 Cu    0.00096    0.00178    0.02436
  3 Cu   -0.12850   -0.04912   -0.08184
  4 Cu   -0.06119    0.08562   -0.01626
  5 Cu    0.05030   -0.06544   -0.11341
  6 Cu    0.00227   -0.00256   -0.00256
  7 Cu   -0.01027    0.01350   -0.01179
  8 Cu    0.05956   -0.08696    0.00610
  9 Cu   -0.12907    0.09448   -0.07737
 10 Cu    0.01042    0.01268   -0.01209
 11 Cu   -0.01788   -0.00678    0.02370
 12 Cu    0.07852   -0.00393    0.02591
 13 Cu   -0.00164    0.11500    0.01571
 14 Cu   -0.00310   -0.00590   -0.00198
 15 Cu    0.20466   -0.14569   -0.19473
 16 Cu    0.03871    0.05613    0.03799
 17 Cu    0.03852   -0.01477    0.05822
 18 Cu    0.00022   -0.00643    0.00564
 19 Cu   -0.01488   -0.12953    0.02134
 20 Cu    0.00656    0.01333    0.05118
 21 Cu    0.09946    0.06028   -0.08088
 22 Cu    0.00283    0.00334    0.00759
 23 Cu    0.00965   -0.00714    0.00947
 24 Cu   -0.08995   -0.01114    0.01411
 25 Cu    0.01867   -0.02982   -0.03537
 26 Cu    0.00860   -0.01165   -0.00363
 27 Cu   -0.00721   -0.00841    0.00503
 28 Cu    0.02531   -0.00284    0.06659
 29 Cu   -0.04876   -0.00585   -0.01234
 30 Cu   -0.00429   -0.00574    0.02559
 31 Cu   -0.05011    0.08098    0.00273
 32 Cu   -0.06092   -0.05816    0.06076
 33 Cu    0.00163    0.07714   -0.11894
 34 Cu   -0.00853    0.00690   -0.02095
 35 Cu   -0.00991   -0.14782    0.13665
 36 N     0.27382    0.50722    0.06416
 37 O     0.25074    0.34850    0.04037
 38 C     0.27902    0.47646    0.06184
 39 N    -0.18108    0.49759   -0.12819

System 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      2.867470    2.894652   17.971570    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157555    1.623493   19.902071    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495160    2.229859   18.943833    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125883    0.577527   17.441508    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:10:00  -5.45   +inf  -145.682740    2      1      
iter:   2  00:11:36  -6.44  -4.16  -145.682776    2      1      
iter:   3  00:13:12  -6.83  -4.42  -145.682795    2      1      
iter:   4  00:14:48  -6.37  -4.65  -145.682781    2      1      
iter:   5  00:16:24  -6.83  -4.83  -145.682787    2      1      
iter:   6  00:18:01  -6.92  -4.95  -145.682786    2      1      
iter:   7  00:19:37  -7.45  -5.04  -145.682772    2      1      

Converged after 7 iterations.

Dipole moment: (-0.121219, -5.505876, -0.534501) |e|*Ang

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

Kinetic:       -458.413320
Potential:     +337.273129
External:        +0.000000
XC:             -31.226215
Entropy (-ST):   -0.367060
Local:           +6.867164
--------------------------
Free energy:   -145.866302
Extrapolated:  -145.682772

Fermi level: -5.21776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76082    0.22125
  0   207     -5.64337    0.21912
  0   208     -5.52776    0.21264
  0   209     -5.35274    0.17647

  1   206     -5.53973    0.42736
  1   207     -5.29812    0.30700
  1   208     -5.16935    0.16946
  1   209     -5.01421    0.05135



Forces in eV/Ang:
  0 Cu    0.01354    0.00631    0.08049
  1 Cu   -0.00861   -0.03589   -0.16606
  2 Cu    0.00051    0.00106    0.02406
  3 Cu   -0.12754   -0.04864   -0.08024
  4 Cu   -0.06128    0.08563   -0.01713
  5 Cu    0.05013   -0.06530   -0.11374
  6 Cu    0.00182   -0.00237   -0.00269
  7 Cu   -0.01079    0.01279   -0.00978
  8 Cu    0.05953   -0.08693    0.00515
  9 Cu   -0.12912    0.09447   -0.07766
 10 Cu    0.01050    0.01256   -0.01161
 11 Cu   -0.01819   -0.00618    0.02475
 12 Cu    0.07850   -0.00396    0.02515
 13 Cu   -0.00158    0.11494    0.01561
 14 Cu   -0.00266   -0.00650   -0.00212
 15 Cu    0.20460   -0.14439   -0.19177
 16 Cu    0.03869    0.05607    0.03712
 17 Cu    0.03874   -0.01476    0.05795
 18 Cu    0.00024   -0.00597    0.00469
 19 Cu   -0.01538   -0.13045    0.02523
 20 Cu    0.00656    0.01341    0.05024
 21 Cu    0.09940    0.06048   -0.08102
 22 Cu    0.00260    0.00361    0.00764
 23 Cu    0.00971   -0.00678    0.01186
 24 Cu   -0.09002   -0.01118    0.01324
 25 Cu    0.01850   -0.02990   -0.03572
 26 Cu    0.00857   -0.01179   -0.00394
 27 Cu   -0.00755   -0.00754    0.00696
 28 Cu    0.02541   -0.00287    0.06577
 29 Cu   -0.04877   -0.00575   -0.01235
 30 Cu   -0.00381   -0.00556    0.02525
 31 Cu   -0.04769    0.07855    0.00069
 32 Cu   -0.06091   -0.05807    0.05983
 33 Cu    0.00173    0.07712   -0.11914
 34 Cu   -0.00827    0.00726   -0.02112
 35 Cu   -0.01039   -0.14610    0.13814
 36 N     0.24942    0.50188    0.08481
 37 O     0.26200    0.37122   -0.00995
 38 C     0.25506    0.45943    0.08762
 39 N    -0.18123    0.50114   -0.12926

System 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      2.867515    2.894593   17.971692    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157637    1.623582   19.901995    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495101    2.229738   18.943973    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125899    0.577544   17.441502    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -6.10   +inf  -145.682888    2      1      
iter:   2  00:29:42  -7.09  -4.46  -145.682808    2      1      
iter:   3  00:31:18  -7.30  -4.65  -145.682762    2      1      
iter:   4  00:32:54  -6.95  -4.82  -145.682770    2      1      
iter:   5  00:34:31  -7.35  -4.89  -145.682768    2      1      
iter:   6  00:36:07  -7.66  -4.97  -145.682772    2      1      

Converged after 6 iterations.

Dipole moment: (-0.121492, -5.505412, -0.534645) |e|*Ang

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

Kinetic:       -458.355806
Potential:     +337.213438
External:        +0.000000
XC:             -31.236408
Entropy (-ST):   -0.367051
Local:           +6.879529
--------------------------
Free energy:   -145.866297
Extrapolated:  -145.682772

Fermi level: -5.21781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76079    0.22125
  0   207     -5.64339    0.21911
  0   208     -5.52792    0.21265
  0   209     -5.35281    0.17647

  1   206     -5.53979    0.42737
  1   207     -5.29817    0.30700
  1   208     -5.16938    0.16944
  1   209     -5.01427    0.05135



Forces in eV/Ang:
  0 Cu    0.01350    0.00636    0.08060
  1 Cu   -0.00867   -0.03585   -0.16652
  2 Cu    0.00094    0.00129    0.02448
  3 Cu   -0.12553   -0.04767   -0.08104
  4 Cu   -0.06117    0.08562   -0.01699
  5 Cu    0.05012   -0.06541   -0.11409
  6 Cu    0.00197   -0.00244   -0.00281
  7 Cu   -0.00967    0.01278   -0.01275
  8 Cu    0.05960   -0.08690    0.00538
  9 Cu   -0.12916    0.09450   -0.07797
 10 Cu    0.01046    0.01281   -0.01172
 11 Cu   -0.01826   -0.00599    0.02263
 12 Cu    0.07850   -0.00397    0.02527
 13 Cu   -0.00164    0.11497    0.01508
 14 Cu   -0.00298   -0.00626   -0.00197
 15 Cu    0.20225   -0.14401   -0.19408
 16 Cu    0.03871    0.05609    0.03723
 17 Cu    0.03870   -0.01481    0.05746
 18 Cu    0.00035   -0.00631    0.00528
 19 Cu   -0.01506   -0.13120    0.02326
 20 Cu    0.00648    0.01337    0.05042
 21 Cu    0.09941    0.06046   -0.08144
 22 Cu    0.00260    0.00362    0.00752
 23 Cu    0.01023   -0.00731    0.00883
 24 Cu   -0.08997   -0.01116    0.01347
 25 Cu    0.01861   -0.02985   -0.03594
 26 Cu    0.00848   -0.01171   -0.00385
 27 Cu   -0.00700   -0.00836    0.00383
 28 Cu    0.02529   -0.00287    0.06592
 29 Cu   -0.04875   -0.00576   -0.01295
 30 Cu   -0.00411   -0.00564    0.02526
 31 Cu   -0.04951    0.07986    0.00144
 32 Cu   -0.06089   -0.05813    0.06004
 33 Cu    0.00176    0.07716   -0.11961
 34 Cu   -0.00827    0.00704   -0.02098
 35 Cu   -0.01034   -0.14698    0.13760
 36 N     0.25980    0.50310    0.08071
 37 O     0.26841    0.37319   -0.01622
 38 C     0.26210    0.45838    0.08185
 39 N    -0.18294    0.49878   -0.13522

System 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      2.870608    2.889303   17.983479    ( 0.0000,  0.0000,  0.0000)
  37 O      2.164373    1.632606   19.896495    ( 0.0000,  0.0000,  0.0000)
  38 C      2.488853    2.219136   18.959216    ( 0.0000,  0.0000,  0.0000)
  39 N      1.127966    0.579106   17.441857    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.43   +inf  -145.821505    4      1      
iter:   2  00:41:46  -3.35  -2.57  -145.735103    3      1      
iter:   3  00:43:22  -3.79  -2.81  -145.702119    3      1      
iter:   4  00:44:59  -3.09  -2.94  -145.652631    4      1      
iter:   5  00:46:35  -3.58  -3.02  -145.644554    3      1      
iter:   6  00:48:12  -4.05  -3.12  -145.639901    3      1      
iter:   7  00:49:48  -4.03  -3.40  -145.636815    3      1      
iter:   8  00:51:24  -4.18  -3.59  -145.637015    2      1      
iter:   9  00:53:00  -4.69  -3.61  -145.636034    3      1      
iter:  10  00:54:36  -4.18  -3.71  -145.637552    3      1      
iter:  11  00:56:13  -4.96  -3.74  -145.637495    2      1      
iter:  12  00:57:49  -5.11  -3.78  -145.635927    3      1      
iter:  13  00:59:25  -5.19  -4.06  -145.635736    2      1      
iter:  14  01:01:01  -5.65  -4.05  -145.635564    2      1      
iter:  15  01:02:38  -6.22  -4.16  -145.635524    2      1      
iter:  16  01:04:15  -5.98  -4.19  -145.635433    2      1      
iter:  17  01:05:51  -5.58  -4.29  -145.635424    2      1      
iter:  18  01:07:27  -6.46  -4.35  -145.635433    2      1      
iter:  19  01:09:03  -6.63  -4.36  -145.635444    2      1      
iter:  20  01:10:39  -5.94  -4.41  -145.635533    2      1      
iter:  21  01:12:15  -6.54  -4.52  -145.635528    2      1      
iter:  22  01:13:50  -6.38  -4.57  -145.635508    2      1      
iter:  23  01:15:25  -6.92  -4.59  -145.635503    2      1      
iter:  24  01:17:00  -7.06  -4.67  -145.635499    2      1      
iter:  25  01:18:35  -7.48  -4.77  -145.635482    2      1      

Converged after 25 iterations.

Dipole moment: (-0.133427, -5.514812, -0.482572) |e|*Ang

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

Kinetic:       -455.920147
Potential:     +335.315907
External:        +0.000000
XC:             -31.719567
Entropy (-ST):   -0.368263
Local:           +6.872456
--------------------------
Free energy:   -145.819614
Extrapolated:  -145.635482

Fermi level: -5.16160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.69903    0.22120
  0   207     -5.58721    0.21912
  0   208     -5.47110    0.21260
  0   209     -5.29222    0.17486

  1   206     -5.48139    0.42700
  1   207     -5.24320    0.30816
  1   208     -5.11297    0.16922
  1   209     -4.95796    0.05130



Forces in eV/Ang:
  0 Cu    0.01360    0.00633    0.08052
  1 Cu   -0.00873   -0.03567   -0.16576
  2 Cu   -0.00099    0.00279    0.02596
  3 Cu   -0.10338   -0.03659   -0.06728
  4 Cu   -0.06089    0.08543   -0.01652
  5 Cu    0.04949   -0.06536   -0.11387
  6 Cu    0.00256   -0.00245   -0.00007
  7 Cu   -0.01132    0.01366   -0.01852
  8 Cu    0.05956   -0.08642    0.00556
  9 Cu   -0.12892    0.09398   -0.07770
 10 Cu    0.01200    0.01160   -0.01078
 11 Cu   -0.02232   -0.00862    0.02176
 12 Cu    0.07827   -0.00381    0.02533
 13 Cu   -0.00128    0.11451    0.01522
 14 Cu   -0.00114   -0.00566   -0.00061
 15 Cu    0.21281   -0.14779   -0.20124
 16 Cu    0.03876    0.05594    0.03668
 17 Cu    0.03922   -0.01425    0.05708
 18 Cu   -0.00019   -0.00556    0.00770
 19 Cu    0.01581   -0.11493    0.05175
 20 Cu    0.00615    0.01312    0.05058
 21 Cu    0.09931    0.06074   -0.08039
 22 Cu    0.00348    0.00325    0.00966
 23 Cu    0.01045   -0.00676    0.00475
 24 Cu   -0.08984   -0.01090    0.01428
 25 Cu    0.01810   -0.02978   -0.03616
 26 Cu    0.00939   -0.01211   -0.00250
 27 Cu   -0.00625   -0.00939   -0.00079
 28 Cu    0.02506   -0.00310    0.06597
 29 Cu   -0.04900   -0.00561   -0.01257
 30 Cu   -0.00380   -0.00659    0.03162
 31 Cu   -0.08676    0.09290    0.05993
 32 Cu   -0.06066   -0.05805    0.06011
 33 Cu    0.00127    0.07626   -0.11890
 34 Cu   -0.00996    0.00862   -0.01970
 35 Cu   -0.00967   -0.16699    0.15730
 36 N     0.08989    0.30593    0.24598
 37 O    -0.55408   -1.05755    2.32306
 38 C     1.25024    2.14021   -2.61270
 39 N    -0.23633    0.46815   -0.10966

System 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      2.867514    2.894555   17.971798    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157812    1.623621   19.901594    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494941    2.229586   18.943827    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125810    0.577639   17.441277    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:27:16  -2.38   +inf  -145.859906    4      1      
iter:   2  01:28:52  -3.31  -2.57  -145.786814    3      1      
iter:   3  01:30:27  -3.74  -2.79  -145.753356    3      1      
iter:   4  01:32:00  -3.14  -2.93  -145.699504    4      1      
iter:   5  01:33:36  -3.59  -3.05  -145.692207    3      1      
iter:   6  01:35:12  -4.01  -3.10  -145.688489    3      1      
iter:   7  01:36:48  -4.26  -3.37  -145.684793    3      1      
iter:   8  01:38:24  -4.04  -3.50  -145.685211    3      1      
iter:   9  01:40:01  -4.63  -3.62  -145.684708    2      1      
iter:  10  01:41:37  -4.18  -3.63  -145.683235    3      1      
iter:  11  01:43:13  -4.65  -3.84  -145.683635    3      1      
iter:  12  01:44:49  -5.60  -3.87  -145.683208    2      1      
iter:  13  01:46:26  -5.84  -3.92  -145.683024    2      1      
iter:  14  01:48:02  -5.39  -3.99  -145.682859    2      1      
iter:  15  01:49:38  -5.36  -4.09  -145.682864    2      1      
iter:  16  01:51:14  -5.51  -4.15  -145.682923    2      1      
iter:  17  01:52:50  -5.50  -4.26  -145.683105    2      1      
iter:  18  01:54:26  -6.66  -4.26  -145.683037    2      1      
iter:  19  01:56:02  -6.23  -4.29  -145.682908    2      1      
iter:  20  01:57:38  -6.58  -4.40  -145.682902    2      1      
iter:  21  01:59:14  -5.62  -4.38  -145.682723    2      1      
iter:  22  02:00:49  -6.30  -4.49  -145.682723    2      1      
iter:  23  02:02:24  -6.75  -4.51  -145.682752    2      1      
iter:  24  02:03:59  -6.93  -4.80  -145.682763    2      1      
iter:  25  02:05:33  -7.64  -5.07  -145.682767    2      1      

Converged after 25 iterations.

Dipole moment: (-0.122087, -5.504653, -0.534085) |e|*Ang

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

Kinetic:       -458.283447
Potential:     +337.162407
External:        +0.000000
XC:             -31.249400
Entropy (-ST):   -0.367084
Local:           +6.871215
--------------------------
Free energy:   -145.866309
Extrapolated:  -145.682767

Fermi level: -5.21733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76033    0.22125
  0   207     -5.64298    0.21912
  0   208     -5.52740    0.21265
  0   209     -5.35230    0.17646

  1   206     -5.53930    0.42736
  1   207     -5.29765    0.30696
  1   208     -5.16893    0.16947
  1   209     -5.01381    0.05136



Forces in eV/Ang:
  0 Cu    0.01348    0.00630    0.08036
  1 Cu   -0.00867   -0.03588   -0.16640
  2 Cu    0.00101    0.00110    0.02299
  3 Cu   -0.12933   -0.04969   -0.08141
  4 Cu   -0.06126    0.08560   -0.01725
  5 Cu    0.05015   -0.06538   -0.11409
  6 Cu    0.00171   -0.00238   -0.00406
  7 Cu   -0.01030    0.01300   -0.00998
  8 Cu    0.05954   -0.08692    0.00504
  9 Cu   -0.12919    0.09450   -0.07798
 10 Cu    0.01034    0.01269   -0.01296
 11 Cu   -0.01748   -0.00610    0.02425
 12 Cu    0.07854   -0.00400    0.02502
 13 Cu   -0.00166    0.11497    0.01504
 14 Cu   -0.00262   -0.00616   -0.00281
 15 Cu    0.20484   -0.14431   -0.19331
 16 Cu    0.03869    0.05611    0.03704
 17 Cu    0.03866   -0.01480    0.05758
 18 Cu    0.00059   -0.00648    0.00389
 19 Cu   -0.01463   -0.12842    0.02421
 20 Cu    0.00657    0.01343    0.05017
 21 Cu    0.09939    0.06041   -0.08148
 22 Cu    0.00226    0.00384    0.00630
 23 Cu    0.00991   -0.00728    0.01236
 24 Cu   -0.08998   -0.01120    0.01318
 25 Cu    0.01861   -0.02984   -0.03591
 26 Cu    0.00819   -0.01154   -0.00482
 27 Cu   -0.00774   -0.00747    0.00710
 28 Cu    0.02539   -0.00286    0.06560
 29 Cu   -0.04873   -0.00574   -0.01295
 30 Cu   -0.00398   -0.00575    0.02422
 31 Cu   -0.04916    0.07798    0.00200
 32 Cu   -0.06092   -0.05806    0.05974
 33 Cu    0.00179    0.07717   -0.11948
 34 Cu   -0.00789    0.00691   -0.02224
 35 Cu   -0.01130   -0.14638    0.13875
 36 N     0.25356    0.50376    0.06794
 37 O     0.25169    0.35017    0.01853
 38 C     0.26843    0.47382    0.05573
 39 N    -0.18324    0.49712   -0.13657

System 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      2.867403    2.894484   17.971873    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157934    1.623590   19.901410    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494964    2.229553   18.943724    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125706    0.577738   17.441317    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:14:17  -6.03   +inf  -145.683003    2      1      
iter:   2  02:15:53  -7.01  -4.30  -145.682855    2      1      
iter:   3  02:17:29  -7.54  -4.59  -145.682816    2      1      

Converged after 3 iterations.

Dipole moment: (-0.123583, -5.503807, -0.534567) |e|*Ang

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

Kinetic:       -458.246239
Potential:     +337.124315
External:        +0.000000
XC:             -31.257411
Entropy (-ST):   -0.367016
Local:           +6.880027
--------------------------
Free energy:   -145.866324
Extrapolated:  -145.682816

Fermi level: -5.21678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75947    0.22125
  0   207     -5.64221    0.21911
  0   208     -5.52686    0.21265
  0   209     -5.35156    0.17639

  1   206     -5.53864    0.42735
  1   207     -5.29731    0.30716
  1   208     -5.16836    0.16945
  1   209     -5.01311    0.05129



Forces in eV/Ang:
  0 Cu    0.01360    0.00632    0.08323
  1 Cu   -0.00869   -0.03586   -0.16442
  2 Cu    0.00060    0.00079    0.02494
  3 Cu   -0.12796   -0.04797   -0.08554
  4 Cu   -0.06130    0.08574   -0.01440
  5 Cu    0.05015   -0.06537   -0.11205
  6 Cu    0.00219   -0.00261   -0.00225
  7 Cu   -0.00916    0.01177   -0.01517
  8 Cu    0.05955   -0.08700    0.00786
  9 Cu   -0.12914    0.09445   -0.07597
 10 Cu    0.00974    0.01314   -0.01131
 11 Cu   -0.02007   -0.00662    0.01997
 12 Cu    0.07841   -0.00393    0.02780
 13 Cu   -0.00160    0.11488    0.01726
 14 Cu   -0.00350   -0.00619   -0.00197
 15 Cu    0.20282   -0.14342   -0.19707
 16 Cu    0.03869    0.05606    0.03962
 17 Cu    0.03876   -0.01473    0.05919
 18 Cu    0.00038   -0.00595    0.00510
 19 Cu   -0.01387   -0.12949    0.02289
 20 Cu    0.00645    0.01328    0.05273
 21 Cu    0.09946    0.06048   -0.07944
 22 Cu    0.00321    0.00330    0.00773
 23 Cu    0.01108   -0.00780    0.00572
 24 Cu   -0.08999   -0.01111    0.01593
 25 Cu    0.01859   -0.02998   -0.03415
 26 Cu    0.00929   -0.01214   -0.00418
 27 Cu   -0.00569   -0.00838    0.00064
 28 Cu    0.02543   -0.00280    0.06831
 29 Cu   -0.04881   -0.00573   -0.01066
 30 Cu   -0.00433   -0.00509    0.02622
 31 Cu   -0.05089    0.08117    0.00093
 32 Cu   -0.06082   -0.05816    0.06237
 33 Cu    0.00172    0.07711   -0.11768
 34 Cu   -0.00804    0.00733   -0.02094
 35 Cu   -0.00960   -0.14801    0.13665
 36 N     0.25328    0.50741    0.06838
 37 O     0.25526    0.34326    0.02675
 38 C     0.27363    0.47638    0.05300
 39 N    -0.18973    0.50465   -0.13924

System 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      2.867243    2.894326   17.971821    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158171    1.623340   19.901116    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495073    2.229389   18.943371    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125397    0.578009   17.441199    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.77   +inf  -145.683492    3      1      
iter:   2  02:29:15  -5.99  -3.70  -145.683091    2      1      
iter:   3  02:30:51  -6.61  -3.88  -145.682991    2      1      
iter:   4  02:32:26  -5.35  -3.97  -145.682717    3      1      
iter:   5  02:34:00  -6.16  -4.69  -145.682742    2      1      
iter:   6  02:35:35  -6.27  -4.83  -145.682772    2      1      
iter:   7  02:37:10  -6.50  -5.02  -145.682790    2      1      
iter:   8  02:38:45  -7.30  -5.05  -145.682756    2      1      
iter:   9  02:40:19  -7.73  -5.22  -145.682749    2      1      

Converged after 9 iterations.

Dipole moment: (-0.124398, -5.500827, -0.533924) |e|*Ang

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

Kinetic:       -458.230078
Potential:     +337.115995
External:        +0.000000
XC:             -31.262341
Entropy (-ST):   -0.367061
Local:           +6.877206
--------------------------
Free energy:   -145.866279
Extrapolated:  -145.682749

Fermi level: -5.21729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76039    0.22125
  0   207     -5.64292    0.21912
  0   208     -5.52738    0.21265
  0   209     -5.35242    0.17652

  1   206     -5.53928    0.42737
  1   207     -5.29757    0.30692
  1   208     -5.16893    0.16951
  1   209     -5.01380    0.05137



Forces in eV/Ang:
  0 Cu    0.01347    0.00629    0.07995
  1 Cu   -0.00863   -0.03591   -0.16647
  2 Cu    0.00107    0.00121    0.02391
  3 Cu   -0.12993   -0.05046   -0.08285
  4 Cu   -0.06126    0.08562   -0.01764
  5 Cu    0.05011   -0.06536   -0.11408
  6 Cu    0.00173   -0.00224   -0.00316
  7 Cu   -0.01025    0.01297   -0.01016
  8 Cu    0.05961   -0.08690    0.00474
  9 Cu   -0.12913    0.09451   -0.07799
 10 Cu    0.01053    0.01268   -0.01191
 11 Cu   -0.01771   -0.00623    0.02400
 12 Cu    0.07858   -0.00405    0.02463
 13 Cu   -0.00166    0.11494    0.01507
 14 Cu   -0.00271   -0.00639   -0.00200
 15 Cu    0.20063   -0.14375   -0.19160
 16 Cu    0.03870    0.05612    0.03663
 17 Cu    0.03870   -0.01482    0.05764
 18 Cu    0.00052   -0.00630    0.00490
 19 Cu   -0.01493   -0.12805    0.02280
 20 Cu    0.00649    0.01345    0.04978
 21 Cu    0.09933    0.06043   -0.08158
 22 Cu    0.00218    0.00389    0.00747
 23 Cu    0.00951   -0.00646    0.01157
 24 Cu   -0.09002   -0.01118    0.01275
 25 Cu    0.01862   -0.02980   -0.03597
 26 Cu    0.00812   -0.01161   -0.00396
 27 Cu   -0.00793   -0.00807    0.00654
 28 Cu    0.02538   -0.00291    0.06527
 29 Cu   -0.04870   -0.00574   -0.01291
 30 Cu   -0.00406   -0.00569    0.02532
 31 Cu   -0.04961    0.07928    0.00215
 32 Cu   -0.06090   -0.05807    0.05935
 33 Cu    0.00183    0.07714   -0.11953
 34 Cu   -0.00799    0.00693   -0.02137
 35 Cu   -0.01058   -0.14711    0.13846
 36 N     0.26405    0.51715    0.04703
 37 O     0.24904    0.33727    0.03641
 38 C     0.26417    0.46155    0.07125
 39 N    -0.18134    0.49933   -0.13704

System 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      2.867251    2.894383   17.971667    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158147    1.623316   19.901186    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495026    2.229391   18.943437    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125482    0.578014   17.441136    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:47:19  -6.08   +inf  -145.682734    2      1      
iter:   2  02:48:54  -7.20  -4.35  -145.682760    2      1      
iter:   3  02:50:30  -7.26  -4.47  -145.682773    2      1      
iter:   4  02:52:05  -6.87  -4.66  -145.682753    2      1      
iter:   5  02:53:42  -7.15  -5.11  -145.682752    2      1      
iter:   6  02:55:18  -7.86  -5.26  -145.682750    2      1      

Converged after 6 iterations.

Dipole moment: (-0.124494, -5.500884, -0.533679) |e|*Ang

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

Kinetic:       -458.254504
Potential:     +337.140268
External:        +0.000000
XC:             -31.258038
Entropy (-ST):   -0.367059
Local:           +6.873054
--------------------------
Free energy:   -145.866279
Extrapolated:  -145.682750

Fermi level: -5.21672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75980    0.22125
  0   207     -5.64238    0.21912
  0   208     -5.52680    0.21265
  0   209     -5.35180    0.17650

  1   206     -5.53868    0.42736
  1   207     -5.29703    0.30696
  1   208     -5.16836    0.16951
  1   209     -5.01320    0.05136



Forces in eV/Ang:
  0 Cu    0.01354    0.00632    0.08061
  1 Cu   -0.00860   -0.03590   -0.16645
  2 Cu    0.00061    0.00128    0.02437
  3 Cu   -0.13036   -0.05101   -0.08415
  4 Cu   -0.06127    0.08563   -0.01693
  5 Cu    0.05009   -0.06531   -0.11403
  6 Cu    0.00197   -0.00238   -0.00250
  7 Cu   -0.01070    0.01312   -0.01161
  8 Cu    0.05955   -0.08694    0.00538
  9 Cu   -0.12912    0.09448   -0.07789
 10 Cu    0.01055    0.01261   -0.01155
 11 Cu   -0.01835   -0.00654    0.02357
 12 Cu    0.07854   -0.00397    0.02532
 13 Cu   -0.00160    0.11495    0.01527
 14 Cu   -0.00273   -0.00636   -0.00171
 15 Cu    0.20105   -0.14345   -0.19200
 16 Cu    0.03872    0.05608    0.03726
 17 Cu    0.03877   -0.01480    0.05753
 18 Cu    0.00019   -0.00608    0.00528
 19 Cu   -0.01490   -0.12715    0.02096
 20 Cu    0.00654    0.01342    0.05040
 21 Cu    0.09936    0.06049   -0.08131
 22 Cu    0.00259    0.00355    0.00770
 23 Cu    0.01006   -0.00704    0.01022
 24 Cu   -0.09004   -0.01117    0.01345
 25 Cu    0.01851   -0.02987   -0.03597
 26 Cu    0.00866   -0.01182   -0.00380
 27 Cu   -0.00743   -0.00791    0.00516
 28 Cu    0.02537   -0.00287    0.06595
 29 Cu   -0.04878   -0.00576   -0.01271
 30 Cu   -0.00394   -0.00563    0.02565
 31 Cu   -0.04919    0.08022    0.00087
 32 Cu   -0.06090   -0.05812    0.06002
 33 Cu    0.00177    0.07709   -0.11955
 34 Cu   -0.00839    0.00722   -0.02087
 35 Cu   -0.01010   -0.14761    0.13795
 36 N     0.26269    0.52151    0.05203
 37 O     0.24708    0.34992    0.03550
 38 C     0.26526    0.47430    0.06974
 39 N    -0.17194    0.49352   -0.13168

System 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      2.869848    2.902736   17.951557    ( 0.0000,  0.0000,  0.0000)
  37 O      2.152972    1.622503   19.911516    ( 0.0000,  0.0000,  0.0000)
  38 C      2.488688    2.231207   18.952722    ( 0.0000,  0.0000,  0.0000)
  39 N      1.138321    0.575686   17.433864    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:02:13  -2.29   +inf  -145.816739    4      1      
iter:   2  03:03:48  -3.20  -2.55  -145.722032    3      1      
iter:   3  03:05:21  -3.75  -2.80  -145.697350    3      1      
iter:   4  03:06:57  -3.12  -2.92  -145.661902    4      1      
iter:   5  03:08:33  -3.51  -3.10  -145.658944    3      1      
iter:   6  03:10:09  -3.98  -3.10  -145.651704    3      1      
iter:   7  03:11:45  -4.18  -3.46  -145.650405    3      1      
iter:   8  03:13:21  -4.27  -3.50  -145.650318    2      1      
iter:   9  03:14:57  -4.77  -3.74  -145.650683    3      1      
iter:  10  03:16:33  -4.29  -3.74  -145.649774    3      1      
iter:  11  03:18:10  -4.90  -3.87  -145.649930    2      1      
iter:  12  03:19:46  -5.39  -3.90  -145.649379    2      1      
iter:  13  03:21:22  -5.96  -4.02  -145.649325    2      1      
iter:  14  03:22:59  -5.45  -4.12  -145.649257    2      1      
iter:  15  03:24:35  -5.73  -4.13  -145.649278    2      1      
iter:  16  03:26:11  -6.36  -4.17  -145.649236    2      1      
iter:  17  03:27:48  -6.73  -4.34  -145.649223    2      1      
iter:  18  03:29:24  -6.54  -4.40  -145.649219    2      1      
iter:  19  03:30:59  -6.87  -4.50  -145.649226    1      1      
iter:  20  03:32:34  -7.06  -4.52  -145.649228    2      1      
iter:  21  03:34:09  -6.28  -4.66  -145.649228    2      1      
iter:  22  03:35:42  -6.89  -4.77  -145.649239    2      1      
iter:  23  03:37:14  -6.95  -4.71  -145.649211    2      1      
iter:  24  03:38:47  -7.66  -4.74  -145.649211    1      1      

Converged after 24 iterations.

Dipole moment: (-0.106403, -5.542910, -0.488870) |e|*Ang

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

Kinetic:       -460.882323
Potential:     +339.217324
External:        +0.000000
XC:             -30.657015
Entropy (-ST):   -0.367340
Local:           +6.856473
--------------------------
Free energy:   -145.832881
Extrapolated:  -145.649211

Fermi level: -5.16825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.70465    0.22119
  0   207     -5.59326    0.21910
  0   208     -5.48101    0.21289
  0   209     -5.29911    0.17495

  1   206     -5.49010    0.42734
  1   207     -5.25016    0.30846
  1   208     -5.11829    0.16783
  1   209     -4.96314    0.05064



Forces in eV/Ang:
  0 Cu    0.01311    0.00606    0.07826
  1 Cu   -0.00903   -0.03620   -0.16667
  2 Cu    0.00042    0.00314    0.02238
  3 Cu   -0.09581   -0.02422   -0.05218
  4 Cu   -0.06095    0.08579   -0.01856
  5 Cu    0.04951   -0.06562   -0.11584
  6 Cu    0.00344   -0.00324   -0.00379
  7 Cu   -0.01192    0.01331   -0.01311
  8 Cu    0.05928   -0.08695    0.00351
  9 Cu   -0.12974    0.09422   -0.07941
 10 Cu    0.01123    0.01180   -0.01471
 11 Cu   -0.01500   -0.00526    0.02566
 12 Cu    0.07856   -0.00393    0.02387
 13 Cu   -0.00176    0.11460    0.01358
 14 Cu   -0.00212   -0.00762   -0.00585
 15 Cu    0.33397   -0.19956   -0.26808
 16 Cu    0.03871    0.05648    0.03544
 17 Cu    0.03861   -0.01482    0.05686
 18 Cu   -0.00206   -0.00647    0.00079
 19 Cu   -0.01545   -0.10741    0.02251
 20 Cu    0.00619    0.01275    0.04887
 21 Cu    0.09956    0.06090   -0.08252
 22 Cu    0.00273    0.00367    0.00500
 23 Cu    0.00748   -0.00629    0.01350
 24 Cu   -0.08967   -0.01094    0.01183
 25 Cu    0.01895   -0.03009   -0.03689
 26 Cu    0.00913   -0.01227   -0.00521
 27 Cu   -0.00467   -0.00797    0.00731
 28 Cu    0.02531   -0.00255    0.06465
 29 Cu   -0.04844   -0.00515   -0.01458
 30 Cu   -0.00287   -0.00483    0.02209
 31 Cu   -0.00032    0.04143   -0.03921
 32 Cu   -0.06043   -0.05807    0.05837
 33 Cu    0.00178    0.07768   -0.12083
 34 Cu   -0.00839    0.00768   -0.01948
 35 Cu   -0.02095   -0.11284    0.12929
 36 N    -0.29987   -0.43352    1.72581
 37 O     0.34188    0.54706   -0.26027
 38 C     0.73989    1.21019   -1.23814
 39 N    -0.39028    0.45863   -0.04306

System 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      2.867693    2.894346   17.971288    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158228    1.623435   19.901301    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495254    2.229346   18.943344    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125674    0.577790   17.441002    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:56:52  -2.35   +inf  -145.862418    4      1      
iter:   2  03:58:28  -3.26  -2.53  -145.750225    3      1      
iter:   3  04:00:05  -3.78  -2.82  -145.722967    3      1      
iter:   4  04:01:41  -3.07  -2.95  -145.693807    3      1      
iter:   5  04:03:17  -3.70  -3.12  -145.690913    3      1      
iter:   6  04:04:53  -4.04  -3.17  -145.684617    3      1      
iter:   7  04:06:30  -4.11  -3.48  -145.684424    3      1      
iter:   8  04:08:06  -4.43  -3.57  -145.683721    3      1      
iter:   9  04:09:42  -4.95  -3.75  -145.683644    3      1      
iter:  10  04:11:19  -4.47  -3.76  -145.683278    3      1      
iter:  11  04:12:55  -4.77  -3.83  -145.683644    2      1      
iter:  12  04:14:32  -5.58  -3.91  -145.683236    2      1      
iter:  13  04:16:09  -5.97  -3.99  -145.683182    2      1      
iter:  14  04:17:46  -5.40  -4.08  -145.682888    2      1      
iter:  15  04:19:23  -5.68  -4.11  -145.682858    2      1      
iter:  16  04:21:00  -5.87  -4.15  -145.682818    2      1      
iter:  17  04:22:37  -6.39  -4.29  -145.682814    2      1      
iter:  18  04:24:14  -6.81  -4.36  -145.682827    2      1      
iter:  19  04:25:51  -6.75  -4.44  -145.682828    2      1      
iter:  20  04:27:27  -6.96  -4.53  -145.682820    2      1      
iter:  21  04:29:01  -7.28  -4.63  -145.682814    2      1      
iter:  22  04:30:33  -7.26  -4.66  -145.682801    2      1      
iter:  23  04:32:09  -7.05  -4.69  -145.682784    2      1      
iter:  24  04:33:44  -6.81  -4.81  -145.682786    2      1      
iter:  25  04:35:19  -7.30  -5.00  -145.682790    1      1      
iter:  26  04:36:54  -8.02  -4.98  -145.682794    2      1      

Converged after 26 iterations.

Dipole moment: (-0.123234, -5.503164, -0.533479) |e|*Ang

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

Kinetic:       -458.382456
Potential:     +337.243891
External:        +0.000000
XC:             -31.242452
Entropy (-ST):   -0.367052
Local:           +6.881749
--------------------------
Free energy:   -145.866320
Extrapolated:  -145.682794

Fermi level: -5.21642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75948    0.22125
  0   207     -5.64215    0.21912
  0   208     -5.52645    0.21265
  0   209     -5.35129    0.17643

  1   206     -5.53838    0.42736
  1   207     -5.29678    0.30700
  1   208     -5.16806    0.16951
  1   209     -5.01285    0.05133



Forces in eV/Ang:
  0 Cu    0.01354    0.00626    0.08100
  1 Cu   -0.00859   -0.03584   -0.16615
  2 Cu    0.00035    0.00166    0.02465
  3 Cu   -0.13211   -0.05153   -0.08440
  4 Cu   -0.06125    0.08567   -0.01639
  5 Cu    0.05017   -0.06529   -0.11376
  6 Cu    0.00161   -0.00228   -0.00167
  7 Cu   -0.01025    0.01296   -0.01187
  8 Cu    0.05960   -0.08688    0.00588
  9 Cu   -0.12899    0.09455   -0.07771
 10 Cu    0.01037    0.01174   -0.01149
 11 Cu   -0.01858   -0.00695    0.02185
 12 Cu    0.07851   -0.00399    0.02576
 13 Cu   -0.00157    0.11490    0.01565
 14 Cu   -0.00222   -0.00582   -0.00265
 15 Cu    0.20378   -0.14484   -0.19494
 16 Cu    0.03872    0.05610    0.03767
 17 Cu    0.03880   -0.01476    0.05812
 18 Cu    0.00026   -0.00576    0.00536
 19 Cu   -0.01700   -0.12782    0.01981
 20 Cu    0.00650    0.01341    0.05093
 21 Cu    0.09939    0.06056   -0.08099
 22 Cu    0.00298    0.00326    0.00835
 23 Cu    0.01019   -0.00756    0.00834
 24 Cu   -0.08999   -0.01119    0.01408
 25 Cu    0.01844   -0.02998   -0.03594
 26 Cu    0.00836   -0.01145   -0.00361
 27 Cu   -0.00655   -0.00800    0.00418
 28 Cu    0.02534   -0.00291    0.06650
 29 Cu   -0.04890   -0.00581   -0.01239
 30 Cu   -0.00372   -0.00565    0.02576
 31 Cu   -0.04651    0.08004   -0.00186
 32 Cu   -0.06092   -0.05806    0.06064
 33 Cu    0.00160    0.07706   -0.11926
 34 Cu   -0.00859    0.00677   -0.02036
 35 Cu   -0.00968   -0.14595    0.13590
 36 N     0.26013    0.51254    0.07818
 37 O     0.25306    0.35323    0.02167
 38 C     0.26849    0.47724    0.06307
 39 N    -0.18296    0.50035   -0.12115

System 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      2.867730    2.894326   17.971416    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158270    1.623414   19.901178    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495256    2.229303   18.943269    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125579    0.577824   17.441166    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:49:47  -5.41   +inf  -145.683034    2      1      
iter:   2  04:51:23  -6.63  -4.36  -145.682949    2      1      
iter:   3  04:52:59  -7.01  -4.46  -145.682877    2      1      
iter:   4  04:54:34  -6.29  -4.57  -145.682801    2      1      
iter:   5  04:56:10  -6.36  -4.81  -145.682780    2      1      
iter:   6  04:57:46  -6.66  -4.99  -145.682775    2      1      
iter:   7  04:59:22  -7.61  -5.25  -145.682786    2      1      

Converged after 7 iterations.

Dipole moment: (-0.123353, -5.502792, -0.533755) |e|*Ang

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

Kinetic:       -458.261637
Potential:     +337.140656
External:        +0.000000
XC:             -31.255061
Entropy (-ST):   -0.367060
Local:           +6.876786
--------------------------
Free energy:   -145.866316
Extrapolated:  -145.682786

Fermi level: -5.21676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75983    0.22125
  0   207     -5.64243    0.21912
  0   208     -5.52680    0.21265
  0   209     -5.35170    0.17645

  1   206     -5.53872    0.42736
  1   207     -5.29709    0.30697
  1   208     -5.16840    0.16951
  1   209     -5.01322    0.05135



Forces in eV/Ang:
  0 Cu    0.01354    0.00627    0.08106
  1 Cu   -0.00866   -0.03597   -0.16629
  2 Cu    0.00066    0.00121    0.02379
  3 Cu   -0.13056   -0.05021   -0.08357
  4 Cu   -0.06124    0.08563   -0.01650
  5 Cu    0.05008   -0.06530   -0.11379
  6 Cu    0.00183   -0.00247   -0.00348
  7 Cu   -0.01016    0.01287   -0.01154
  8 Cu    0.05955   -0.08688    0.00588
  9 Cu   -0.12913    0.09450   -0.07765
 10 Cu    0.01045    0.01273   -0.01248
 11 Cu   -0.01774   -0.00636    0.02351
 12 Cu    0.07850   -0.00398    0.02577
 13 Cu   -0.00161    0.11485    0.01534
 14 Cu   -0.00273   -0.00643   -0.00252
 15 Cu    0.20325   -0.14464   -0.19333
 16 Cu    0.03875    0.05610    0.03769
 17 Cu    0.03873   -0.01473    0.05766
 18 Cu    0.00021   -0.00615    0.00452
 19 Cu   -0.01526   -0.12782    0.02243
 20 Cu    0.00653    0.01341    0.05091
 21 Cu    0.09934    0.06048   -0.08116
 22 Cu    0.00266    0.00373    0.00698
 23 Cu    0.00960   -0.00678    0.01049
 24 Cu   -0.08999   -0.01119    0.01393
 25 Cu    0.01858   -0.02990   -0.03562
 26 Cu    0.00853   -0.01177   -0.00429
 27 Cu   -0.00759   -0.00793    0.00517
 28 Cu    0.02530   -0.00287    0.06641
 29 Cu   -0.04874   -0.00568   -0.01266
 30 Cu   -0.00385   -0.00574    0.02473
 31 Cu   -0.04775    0.07869    0.00040
 32 Cu   -0.06089   -0.05811    0.06049
 33 Cu    0.00179    0.07715   -0.11929
 34 Cu   -0.00831    0.00729   -0.02175
 35 Cu   -0.01053   -0.14673    0.13789
 36 N     0.25632    0.51102    0.07765
 37 O     0.24994    0.34967    0.02464
 38 C     0.26770    0.47319    0.06335
 39 N    -0.18173    0.49747   -0.12538

System 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      2.867788    2.894311   17.971560    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158264    1.623410   19.901032    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495289    2.229258   18.943189    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125518    0.577824   17.441342    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:06:28  -6.11   +inf  -145.682865    2      1      
iter:   2  05:08:04  -7.17  -4.64  -145.682802    2      1      
iter:   3  05:09:40  -7.87  -4.81  -145.682787    2      1      

Converged after 3 iterations.

Dipole moment: (-0.123366, -5.503200, -0.534334) |e|*Ang

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

Kinetic:       -458.224181
Potential:     +337.106793
External:        +0.000000
XC:             -31.260118
Entropy (-ST):   -0.367041
Local:           +6.878240
--------------------------
Free energy:   -145.866307
Extrapolated:  -145.682787

Fermi level: -5.21795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76096    0.22125
  0   207     -5.64349    0.21911
  0   208     -5.52821    0.21267
  0   209     -5.35305    0.17651

  1   206     -5.54002    0.42738
  1   207     -5.29826    0.30695
  1   208     -5.16955    0.16947
  1   209     -5.01442    0.05136



Forces in eV/Ang:
  0 Cu    0.01336    0.00650    0.07811
  1 Cu   -0.00860   -0.03557   -0.16641
  2 Cu    0.00125    0.00109    0.02562
  3 Cu   -0.12957   -0.05127   -0.08329
  4 Cu   -0.06116    0.08552   -0.01963
  5 Cu    0.05028   -0.06557   -0.11427
  6 Cu    0.00195   -0.00205   -0.00079
  7 Cu   -0.01011    0.01319   -0.01044
  8 Cu    0.05954   -0.08705    0.00269
  9 Cu   -0.12928    0.09438   -0.07814
 10 Cu    0.01056    0.01268   -0.00936
 11 Cu   -0.01818   -0.00559    0.02410
 12 Cu    0.07854   -0.00388    0.02271
 13 Cu   -0.00167    0.11542    0.01491
 14 Cu   -0.00311   -0.00650   -0.00041
 15 Cu    0.20106   -0.14401   -0.19111
 16 Cu    0.03864    0.05608    0.03480
 17 Cu    0.03872   -0.01488    0.05761
 18 Cu    0.00058   -0.00636    0.00662
 19 Cu   -0.01533   -0.12821    0.02274
 20 Cu    0.00648    0.01326    0.04765
 21 Cu    0.09965    0.06020   -0.08162
 22 Cu    0.00188    0.00365    0.00952
 23 Cu    0.00980   -0.00661    0.01148
 24 Cu   -0.08992   -0.01103    0.01067
 25 Cu    0.01860   -0.02965   -0.03625
 26 Cu    0.00830   -0.01167   -0.00218
 27 Cu   -0.00751   -0.00868    0.00669
 28 Cu    0.02534   -0.00282    0.06340
 29 Cu   -0.04889   -0.00589   -0.01297
 30 Cu   -0.00421   -0.00511    0.02692
 31 Cu   -0.04741    0.07815    0.00054
 32 Cu   -0.06082   -0.05820    0.05731
 33 Cu    0.00165    0.07695   -0.11959
 34 Cu   -0.00778    0.00669   -0.01919
 35 Cu   -0.01041   -0.14540    0.13841
 36 N     0.25941    0.51654    0.06782
 37 O     0.24881    0.34835    0.02644
 38 C     0.26862    0.47160    0.06815
 39 N    -0.17576    0.49536   -0.13404

System 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      2.867851    2.894368   17.971558    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158223    1.623396   19.900945    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495319    2.229235   18.943157    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125590    0.577787   17.441411    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.82   +inf  -145.683233    3      1      
iter:   2  05:19:52  -6.04  -3.89  -145.683046    2      1      
iter:   3  05:21:28  -6.32  -4.10  -145.682968    2      1      
iter:   4  05:23:03  -5.82  -4.22  -145.682785    2      1      
iter:   5  05:24:38  -5.77  -4.49  -145.682759    2      1      
iter:   6  05:26:13  -5.96  -4.84  -145.682767    2      1      
iter:   7  05:27:48  -7.01  -5.20  -145.682753    2      1      
iter:   8  05:29:20  -7.51  -5.47  -145.682750    2      1      

Converged after 8 iterations.

Dipole moment: (-0.123049, -5.503325, -0.533739) |e|*Ang

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

Kinetic:       -458.257270
Potential:     +337.139560
External:        +0.000000
XC:             -31.256786
Entropy (-ST):   -0.367054
Local:           +6.875274
--------------------------
Free energy:   -145.866277
Extrapolated:  -145.682750

Fermi level: -5.21680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75990    0.22125
  0   207     -5.64245    0.21912
  0   208     -5.52684    0.21265
  0   209     -5.35177    0.17646

  1   206     -5.53877    0.42736
  1   207     -5.29713    0.30697
  1   208     -5.16843    0.16951
  1   209     -5.01325    0.05135



Forces in eV/Ang:
  0 Cu    0.01351    0.00629    0.08061
  1 Cu   -0.00873   -0.03594   -0.16663
  2 Cu    0.00059    0.00117    0.02428
  3 Cu   -0.12823   -0.04892   -0.08173
  4 Cu   -0.06125    0.08564   -0.01695
  5 Cu    0.05005   -0.06535   -0.11418
  6 Cu    0.00185   -0.00258   -0.00300
  7 Cu   -0.01009    0.01273   -0.01053
  8 Cu    0.05958   -0.08690    0.00531
  9 Cu   -0.12915    0.09447   -0.07811
 10 Cu    0.01029    0.01275   -0.01184
 11 Cu   -0.01783   -0.00631    0.02417
 12 Cu    0.07855   -0.00400    0.02523
 13 Cu   -0.00154    0.11491    0.01497
 14 Cu   -0.00284   -0.00631   -0.00199
 15 Cu    0.20112   -0.14371   -0.19190
 16 Cu    0.03873    0.05612    0.03723
 17 Cu    0.03872   -0.01473    0.05739
 18 Cu    0.00027   -0.00626    0.00495
 19 Cu   -0.01543   -0.12918    0.02302
 20 Cu    0.00654    0.01342    0.05033
 21 Cu    0.09940    0.06050   -0.08157
 22 Cu    0.00264    0.00370    0.00733
 23 Cu    0.00997   -0.00725    0.01135
 24 Cu   -0.09001   -0.01121    0.01341
 25 Cu    0.01857   -0.02986   -0.03604
 26 Cu    0.00866   -0.01173   -0.00390
 27 Cu   -0.00714   -0.00781    0.00608
 28 Cu    0.02534   -0.00289    0.06590
 29 Cu   -0.04868   -0.00577   -0.01294
 30 Cu   -0.00391   -0.00565    0.02515
 31 Cu   -0.04789    0.07898    0.00049
 32 Cu   -0.06094   -0.05809    0.05999
 33 Cu    0.00176    0.07718   -0.11967
 34 Cu   -0.00815    0.00732   -0.02127
 35 Cu   -0.01054   -0.14709    0.13823
 36 N     0.25989    0.51959    0.06128
 37 O     0.24733    0.34609    0.03546
 38 C     0.26687    0.47511    0.06630
 39 N    -0.17619    0.49764   -0.13452

System 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      2.867963    2.894643   17.971306    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158063    1.623310   19.900795    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495314    2.229243   18.943072    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125904    0.577666   17.441511    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.90   +inf  -145.682630    2      1      
iter:   2  05:34:51  -6.83  -4.35  -145.682681    2      1      
iter:   3  05:36:25  -7.16  -4.60  -145.682717    2      1      
iter:   4  05:38:01  -6.74  -4.77  -145.682701    2      1      
iter:   5  05:39:37  -7.01  -4.95  -145.682705    2      1      
iter:   6  05:41:13  -7.75  -5.06  -145.682696    2      1      

Converged after 6 iterations.

Dipole moment: (-0.122226, -5.504867, -0.533136) |e|*Ang

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

Kinetic:       -458.305572
Potential:     +337.182844
External:        +0.000000
XC:             -31.248038
Entropy (-ST):   -0.367051
Local:           +6.871596
--------------------------
Free energy:   -145.866221
Extrapolated:  -145.682696

Fermi level: -5.21608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75916    0.22125
  0   207     -5.64173    0.21912
  0   208     -5.52613    0.21265
  0   209     -5.35096    0.17643

  1   206     -5.53804    0.42736
  1   207     -5.29646    0.30702
  1   208     -5.16770    0.16949
  1   209     -5.01247    0.05132



Forces in eV/Ang:
  0 Cu    0.01350    0.00630    0.08087
  1 Cu   -0.00871   -0.03586   -0.16626
  2 Cu    0.00042    0.00128    0.02418
  3 Cu   -0.12682   -0.04833   -0.08054
  4 Cu   -0.06125    0.08562   -0.01667
  5 Cu    0.05007   -0.06533   -0.11392
  6 Cu    0.00194   -0.00274   -0.00277
  7 Cu   -0.01045    0.01297   -0.01129
  8 Cu    0.05957   -0.08691    0.00563
  9 Cu   -0.12910    0.09441   -0.07790
 10 Cu    0.01013    0.01263   -0.01190
 11 Cu   -0.01821   -0.00648    0.02416
 12 Cu    0.07855   -0.00400    0.02556
 13 Cu   -0.00151    0.11495    0.01530
 14 Cu   -0.00285   -0.00617   -0.00225
 15 Cu    0.20388   -0.14478   -0.19314
 16 Cu    0.03869    0.05610    0.03752
 17 Cu    0.03871   -0.01475    0.05777
 18 Cu    0.00014   -0.00632    0.00490
 19 Cu   -0.01544   -0.12875    0.02233
 20 Cu    0.00655    0.01343    0.05062
 21 Cu    0.09940    0.06048   -0.08130
 22 Cu    0.00280    0.00357    0.00721
 23 Cu    0.01020   -0.00759    0.01089
 24 Cu   -0.09001   -0.01120    0.01368
 25 Cu    0.01852   -0.02985   -0.03590
 26 Cu    0.00890   -0.01172   -0.00401
 27 Cu   -0.00684   -0.00778    0.00563
 28 Cu    0.02539   -0.00289    0.06619
 29 Cu   -0.04870   -0.00579   -0.01258
 30 Cu   -0.00384   -0.00558    0.02511
 31 Cu   -0.04695    0.07937   -0.00086
 32 Cu   -0.06094   -0.05804    0.06029
 33 Cu    0.00171    0.07715   -0.11938
 34 Cu   -0.00811    0.00739   -0.02097
 35 Cu   -0.01015   -0.14712    0.13815
 36 N     0.25660    0.51328    0.07279
 37 O     0.24680    0.34679    0.03091
 38 C     0.26867    0.48146    0.05431
 39 N    -0.17539    0.49493   -0.13010

System 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      2.868011    2.894861   17.971140    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157923    1.623245   19.900712    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495268    2.229285   18.942981    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126134    0.577611   17.441632    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:48:24  -6.05   +inf  -145.682622    2      1      
iter:   2  05:50:00  -7.11  -4.57  -145.682655    2      1      
iter:   3  05:51:33  -7.49  -4.84  -145.682669    2      1      

Converged after 3 iterations.

Dipole moment: (-0.120583, -5.505989, -0.532424) |e|*Ang

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

Kinetic:       -458.271331
Potential:     +337.149014
External:        +0.000000
XC:             -31.247412
Entropy (-ST):   -0.367050
Local:           +6.870585
--------------------------
Free energy:   -145.866194
Extrapolated:  -145.682669

Fermi level: -5.21522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75854    0.22126
  0   207     -5.64092    0.21912
  0   208     -5.52530    0.21265
  0   209     -5.35029    0.17650

  1   206     -5.53723    0.42737
  1   207     -5.29555    0.30697
  1   208     -5.16678    0.16944
  1   209     -5.01165    0.05134



Forces in eV/Ang:
  0 Cu    0.01362    0.00639    0.08083
  1 Cu   -0.00832   -0.03600   -0.16579
  2 Cu    0.00204    0.00082    0.02381
  3 Cu   -0.12249   -0.04854   -0.08063
  4 Cu   -0.06111    0.08563   -0.01683
  5 Cu    0.05033   -0.06541   -0.11351
  6 Cu    0.00190   -0.00085   -0.00277
  7 Cu   -0.01047    0.01387   -0.01387
  8 Cu    0.05933   -0.08698    0.00583
  9 Cu   -0.12941    0.09477   -0.07691
 10 Cu    0.01210    0.01264   -0.01119
 11 Cu   -0.01627   -0.00383    0.02157
 12 Cu    0.07838   -0.00380    0.02579
 13 Cu   -0.00209    0.11501    0.01611
 14 Cu   -0.00261   -0.00814   -0.00191
 15 Cu    0.20194   -0.14531   -0.19417
 16 Cu    0.03887    0.05602    0.03753
 17 Cu    0.03873   -0.01491    0.05818
 18 Cu   -0.00000   -0.00559    0.00472
 19 Cu   -0.01485   -0.13075    0.02070
 20 Cu    0.00644    0.01323    0.05088
 21 Cu    0.09950    0.06035   -0.08061
 22 Cu    0.00129    0.00388    0.00778
 23 Cu    0.00809   -0.00448    0.00855
 24 Cu   -0.08998   -0.01099    0.01383
 25 Cu    0.01878   -0.02999   -0.03522
 26 Cu    0.00728   -0.01207   -0.00372
 27 Cu   -0.00975   -0.00891    0.00322
 28 Cu    0.02507   -0.00261    0.06644
 29 Cu   -0.04910   -0.00548   -0.01250
 30 Cu   -0.00368   -0.00529    0.02413
 31 Cu   -0.04753    0.07699   -0.00324
 32 Cu   -0.06059   -0.05845    0.06019
 33 Cu    0.00188    0.07710   -0.11889
 34 Cu   -0.00870    0.00671   -0.02094
 35 Cu   -0.01096   -0.14635    0.13627
 36 N     0.25165    0.50520    0.09824
 37 O     0.24708    0.34885    0.03039
 38 C     0.26807    0.48658    0.04714
 39 N    -0.17317    0.49171   -0.12955

System 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      2.868039    2.895181   17.971090    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157712    1.623169   19.900649    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495133    2.229410   18.942820    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126510    0.577533   17.441841    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:57:06  -4.89   +inf  -145.683118    2      1      
iter:   2  05:58:42  -6.17  -4.15  -145.682996    2      1      
iter:   3  06:00:18  -6.13  -4.30  -145.682805    2      1      
iter:   4  06:01:54  -5.37  -4.49  -145.682598    2      1      
iter:   5  06:03:30  -6.26  -5.04  -145.682601    2      1      
iter:   6  06:05:04  -7.14  -5.09  -145.682605    2      1      
iter:   7  06:06:34  -7.09  -5.18  -145.682614    2      1      
iter:   8  06:08:06  -8.02  -5.31  -145.682614    2      1      

Converged after 8 iterations.

Dipole moment: (-0.120961, -5.506504, -0.533126) |e|*Ang

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

Kinetic:       -458.326290
Potential:     +337.193872
External:        +0.000000
XC:             -31.237996
Entropy (-ST):   -0.367051
Local:           +6.871325
--------------------------
Free energy:   -145.866139
Extrapolated:  -145.682614

Fermi level: -5.21626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75931    0.22125
  0   207     -5.64181    0.21911
  0   208     -5.52641    0.21266
  0   209     -5.35114    0.17643

  1   206     -5.53825    0.42737
  1   207     -5.29669    0.30706
  1   208     -5.16783    0.16944
  1   209     -5.01261    0.05130



Forces in eV/Ang:
  0 Cu    0.01341    0.00643    0.08015
  1 Cu   -0.00894   -0.03569   -0.16637
  2 Cu    0.00087    0.00106    0.02468
  3 Cu   -0.11994   -0.04474   -0.07558
  4 Cu   -0.06116    0.08556   -0.01754
  5 Cu    0.05020   -0.06557   -0.11411
  6 Cu    0.00202   -0.00265   -0.00259
  7 Cu   -0.00983    0.01258   -0.01142
  8 Cu    0.05948   -0.08701    0.00483
  9 Cu   -0.12927    0.09436   -0.07804
 10 Cu    0.00990    0.01284   -0.01126
 11 Cu   -0.01827   -0.00564    0.02391
 12 Cu    0.07844   -0.00385    0.02477
 13 Cu   -0.00150    0.11516    0.01507
 14 Cu   -0.00326   -0.00616   -0.00173
 15 Cu    0.20578   -0.14564   -0.19433
 16 Cu    0.03862    0.05610    0.03680
 17 Cu    0.03862   -0.01469    0.05763
 18 Cu    0.00036   -0.00637    0.00522
 19 Cu   -0.01597   -0.13089    0.02330
 20 Cu    0.00661    0.01322    0.04984
 21 Cu    0.09972    0.06035   -0.08138
 22 Cu    0.00282    0.00345    0.00756
 23 Cu    0.01025   -0.00751    0.01076
 24 Cu   -0.08983   -0.01110    0.01285
 25 Cu    0.01874   -0.02985   -0.03601
 26 Cu    0.00884   -0.01172   -0.00372
 27 Cu   -0.00657   -0.00802    0.00563
 28 Cu    0.02537   -0.00282    0.06543
 29 Cu   -0.04873   -0.00580   -0.01291
 30 Cu   -0.00418   -0.00531    0.02535
 31 Cu   -0.04658    0.07845   -0.00131
 32 Cu   -0.06090   -0.05811    0.05956
 33 Cu    0.00156    0.07720   -0.11948
 34 Cu   -0.00783    0.00717   -0.02044
 35 Cu   -0.01048   -0.14578    0.13774
 36 N     0.24905    0.49757    0.10089
 37 O     0.25465    0.35959    0.01666
 38 C     0.26674    0.48455    0.05550
 39 N    -0.18816    0.49432   -0.13126

System 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      2.867945    2.895119   17.971160    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157635    1.623281   19.900582    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494995    2.229521   18.942763    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126408    0.577530   17.441892    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:12:11  -6.09   +inf  -145.682682    2      1      
iter:   2  06:13:47  -7.13  -4.48  -145.682616    2      1      
iter:   3  06:15:23  -7.53  -4.73  -145.682592    2      1      

Converged after 3 iterations.

Dipole moment: (-0.120950, -5.506012, -0.534563) |e|*Ang

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

Kinetic:       -458.359043
Potential:     +337.220150
External:        +0.000000
XC:             -31.238201
Entropy (-ST):   -0.367107
Local:           +6.878057
--------------------------
Free energy:   -145.866145
Extrapolated:  -145.682592

Fermi level: -5.21720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76010    0.22125
  0   207     -5.64271    0.21911
  0   208     -5.52703    0.21263
  0   209     -5.35175    0.17631

  1   206     -5.53907    0.42735
  1   207     -5.29755    0.30699
  1   208     -5.16883    0.16951
  1   209     -5.01354    0.05130



Forces in eV/Ang:
  0 Cu    0.01398    0.00586    0.08264
  1 Cu   -0.00754   -0.03674   -0.16632
  2 Cu    0.00029    0.00156    0.02312
  3 Cu   -0.12057   -0.04332   -0.07467
  4 Cu   -0.06149    0.08596   -0.01437
  5 Cu    0.04963   -0.06435   -0.11372
  6 Cu    0.00153   -0.00175   -0.00382
  7 Cu   -0.01053    0.01260   -0.00981
  8 Cu    0.05977   -0.08655    0.00777
  9 Cu   -0.12879    0.09489   -0.07747
 10 Cu    0.01262    0.01221   -0.01329
 11 Cu   -0.01640   -0.00653    0.02371
 12 Cu    0.07875   -0.00434    0.02790
 13 Cu   -0.00198    0.11416    0.01591
 14 Cu   -0.00120   -0.00793   -0.00353
 15 Cu    0.20654   -0.14482   -0.19420
 16 Cu    0.03911    0.05599    0.03945
 17 Cu    0.03914   -0.01512    0.05768
 18 Cu   -0.00095   -0.00562    0.00302
 19 Cu   -0.01588   -0.13139    0.02612
 20 Cu    0.00624    0.01406    0.05290
 21 Cu    0.09825    0.06102   -0.08133
 22 Cu    0.00150    0.00429    0.00594
 23 Cu    0.00830   -0.00654    0.01081
 24 Cu   -0.09066   -0.01150    0.01600
 25 Cu    0.01785   -0.03003   -0.03553
 26 Cu    0.00760   -0.01181   -0.00517
 27 Cu   -0.00886   -0.00611    0.00599
 28 Cu    0.02521   -0.00304    0.06842
 29 Cu   -0.04879   -0.00540   -0.01212
 30 Cu   -0.00238   -0.00657    0.02326
 31 Cu   -0.04678    0.07652    0.00069
 32 Cu   -0.06086   -0.05805    0.06214
 33 Cu    0.00249    0.07702   -0.11962
 34 Cu   -0.00931    0.00771   -0.02265
 35 Cu   -0.01151   -0.14612    0.13779
 36 N     0.24926    0.49632    0.09146
 37 O     0.25742    0.36984    0.00949
 38 C     0.26120    0.48260    0.06461
 39 N    -0.20266    0.49764   -0.13490

System 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      2.867251    2.893945   17.971852    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157609    1.624334   19.900410    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494230    2.229996   18.942803    ( 0.0000,  0.0000,  0.0000)
  39 N      1.124816    0.577637   17.441601    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:25:32  -4.44   +inf  -145.685501    3      1      
iter:   2  06:27:05  -5.43  -3.58  -145.683722    2      1      
iter:   3  06:28:40  -5.68  -3.82  -145.682957    2      1      
iter:   4  06:30:16  -5.32  -4.01  -145.682655    3      1      
iter:   5  06:31:53  -5.61  -4.34  -145.682604    2      1      
iter:   6  06:33:29  -6.04  -4.37  -145.682613    2      1      
iter:   7  06:35:06  -6.42  -4.57  -145.682608    2      1      
iter:   8  06:36:42  -6.52  -4.75  -145.682613    2      1      
iter:   9  06:38:19  -7.28  -4.83  -145.682612    2      1      
iter:  10  06:39:55  -6.97  -4.83  -145.682600    2      1      
iter:  11  06:41:30  -7.14  -5.07  -145.682603    2      1      
iter:  12  06:43:03  -8.14  -5.15  -145.682602    2      1      

Converged after 12 iterations.

Dipole moment: (-0.122231, -5.504475, -0.534692) |e|*Ang

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

Kinetic:       -458.138051
Potential:     +337.041689
External:        +0.000000
XC:             -31.285710
Entropy (-ST):   -0.367005
Local:           +6.882973
--------------------------
Free energy:   -145.866104
Extrapolated:  -145.682602

Fermi level: -5.21771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76104    0.22126
  0   207     -5.64333    0.21912
  0   208     -5.52765    0.21264
  0   209     -5.35287    0.17653

  1   206     -5.53965    0.42736
  1   207     -5.29801    0.30694
  1   208     -5.16943    0.16960
  1   209     -5.01412    0.05133



Forces in eV/Ang:
  0 Cu    0.01343    0.00644    0.08111
  1 Cu   -0.00877   -0.03572   -0.16576
  2 Cu    0.00137    0.00103    0.02382
  3 Cu   -0.13445   -0.05369   -0.08704
  4 Cu   -0.06128    0.08564   -0.01673
  5 Cu    0.05022   -0.06566   -0.11337
  6 Cu    0.00197   -0.00226   -0.00316
  7 Cu   -0.01050    0.01368   -0.01079
  8 Cu    0.05965   -0.08706    0.00574
  9 Cu   -0.12925    0.09455   -0.07727
 10 Cu    0.01049    0.01314   -0.01215
 11 Cu   -0.01732   -0.00599    0.02472
 12 Cu    0.07857   -0.00397    0.02556
 13 Cu   -0.00168    0.11514    0.01574
 14 Cu   -0.00317   -0.00669   -0.00224
 15 Cu    0.19635   -0.14242   -0.18784
 16 Cu    0.03865    0.05614    0.03766
 17 Cu    0.03866   -0.01490    0.05830
 18 Cu    0.00050   -0.00639    0.00492
 19 Cu   -0.01533   -0.12954    0.02097
 20 Cu    0.00650    0.01333    0.05071
 21 Cu    0.09948    0.06034   -0.08092
 22 Cu    0.00222    0.00394    0.00763
 23 Cu    0.00941   -0.00618    0.01174
 24 Cu   -0.09001   -0.01103    0.01365
 25 Cu    0.01875   -0.02967   -0.03516
 26 Cu    0.00814   -0.01176   -0.00368
 27 Cu   -0.00847   -0.00850    0.00659
 28 Cu    0.02543   -0.00288    0.06629
 29 Cu   -0.04877   -0.00588   -0.01241
 30 Cu   -0.00423   -0.00559    0.02490
 31 Cu   -0.04929    0.07961    0.00208
 32 Cu   -0.06091   -0.05820    0.06030
 33 Cu    0.00180    0.07717   -0.11881
 34 Cu   -0.00815    0.00702   -0.02179
 35 Cu   -0.01055   -0.14718    0.13812
 36 N     0.27643    0.55788    0.00558
 37 O     0.23991    0.32706    0.06778
 38 C     0.26190    0.45093    0.08970
 39 N    -0.15547    0.50098   -0.14041

System 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      2.867814    2.894876   17.971347    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157641    1.623510   19.900502    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494832    2.229594   18.942766    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126080    0.577535   17.441808    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.79   +inf  -145.682886    3      1      
iter:   2  06:50:13  -5.66  -3.70  -145.682726    2      1      
iter:   3  06:51:49  -6.09  -4.02  -145.682819    2      1      
iter:   4  06:53:25  -5.63  -4.24  -145.682662    3      1      
iter:   5  06:55:01  -5.90  -4.44  -145.682677    2      1      
iter:   6  06:56:35  -6.68  -4.47  -145.682623    2      1      
iter:   7  06:58:09  -6.82  -4.74  -145.682607    2      1      
iter:   8  06:59:45  -6.45  -4.80  -145.682611    2      1      
iter:   9  07:01:21  -7.15  -4.96  -145.682615    2      1      
iter:  10  07:02:55  -6.89  -4.97  -145.682623    2      1      
iter:  11  07:04:29  -7.34  -5.20  -145.682630    2      1      
iter:  12  07:06:02  -7.61  -5.22  -145.682622    2      1      

Converged after 12 iterations.

Dipole moment: (-0.121074, -5.505983, -0.533592) |e|*Ang

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

Kinetic:       -458.203420
Potential:     +337.093586
External:        +0.000000
XC:             -31.259238
Entropy (-ST):   -0.367038
Local:           +6.869969
--------------------------
Free energy:   -145.866141
Extrapolated:  -145.682622

Fermi level: -5.21637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75948    0.22125
  0   207     -5.64198    0.21912
  0   208     -5.52644    0.21265
  0   209     -5.35131    0.17645

  1   206     -5.53833    0.42736
  1   207     -5.29677    0.30703
  1   208     -5.16798    0.16948
  1   209     -5.01270    0.05129



Forces in eV/Ang:
  0 Cu    0.01361    0.00626    0.08144
  1 Cu   -0.00853   -0.03599   -0.16603
  2 Cu    0.00065    0.00117    0.02442
  3 Cu   -0.12175   -0.04523   -0.07826
  4 Cu   -0.06122    0.08567   -0.01597
  5 Cu    0.05004   -0.06519   -0.11362
  6 Cu    0.00171   -0.00228   -0.00279
  7 Cu   -0.00971    0.01227   -0.01287
  8 Cu    0.05954   -0.08685    0.00634
  9 Cu   -0.12911    0.09448   -0.07743
 10 Cu    0.01072    0.01251   -0.01147
 11 Cu   -0.01798   -0.00546    0.02163
 12 Cu    0.07847   -0.00397    0.02630
 13 Cu   -0.00164    0.11486    0.01574
 14 Cu   -0.00254   -0.00663   -0.00215
 15 Cu    0.20260   -0.14391   -0.19494
 16 Cu    0.03878    0.05603    0.03812
 17 Cu    0.03880   -0.01477    0.05792
 18 Cu    0.00004   -0.00601    0.00453
 19 Cu   -0.01581   -0.13233    0.02389
 20 Cu    0.00648    0.01343    0.05137
 21 Cu    0.09931    0.06054   -0.08092
 22 Cu    0.00245    0.00363    0.00733
 23 Cu    0.00956   -0.00701    0.00831
 24 Cu   -0.09004   -0.01121    0.01444
 25 Cu    0.01847   -0.02996   -0.03559
 26 Cu    0.00846   -0.01168   -0.00425
 27 Cu   -0.00721   -0.00757    0.00329
 28 Cu    0.02527   -0.00286    0.06691
 29 Cu   -0.04879   -0.00565   -0.01221
 30 Cu   -0.00357   -0.00562    0.02488
 31 Cu   -0.04795    0.07833   -0.00162
 32 Cu   -0.06086   -0.05809    0.06093
 33 Cu    0.00179    0.07711   -0.11917
 34 Cu   -0.00830    0.00719   -0.02102
 35 Cu   -0.01037   -0.14691    0.13700
 36 N     0.25949    0.51158    0.06791
 37 O     0.25344    0.35149    0.03161
 38 C     0.26767    0.47550    0.06775
 39 N    -0.18603    0.49927   -0.13958

System 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      2.867870    2.894866   17.971323    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157699    1.623436   19.900566    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494916    2.229526   18.942795    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126153    0.577552   17.441681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:10:18  -6.24   +inf  -145.682611    2      1      
iter:   2  07:11:54  -7.29  -4.49  -145.682648    2      1      
iter:   3  07:13:31  -7.96  -4.66  -145.682651    2      1      

Converged after 3 iterations.

Dipole moment: (-0.121099, -5.505812, -0.532965) |e|*Ang

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

Kinetic:       -458.536055
Potential:     +337.388713
External:        +0.000000
XC:             -31.225356
Entropy (-ST):   -0.367005
Local:           +6.873549
--------------------------
Free energy:   -145.866154
Extrapolated:  -145.682651

Fermi level: -5.21733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76055    0.22125
  0   207     -5.64283    0.21911
  0   208     -5.52761    0.21267
  0   209     -5.35254    0.17655

  1   206     -5.53946    0.42739
  1   207     -5.29759    0.30690
  1   208     -5.16887    0.16941
  1   209     -5.01382    0.05136



Forces in eV/Ang:
  0 Cu    0.01319    0.00669    0.07705
  1 Cu   -0.00918   -0.03541   -0.16798
  2 Cu    0.00189    0.00072    0.02492
  3 Cu   -0.12098   -0.04581   -0.07531
  4 Cu   -0.06111    0.08549   -0.02105
  5 Cu    0.05022   -0.06608   -0.11577
  6 Cu    0.00222   -0.00270   -0.00239
  7 Cu   -0.00987    0.01308   -0.00906
  8 Cu    0.05965   -0.08724    0.00142
  9 Cu   -0.12942    0.09435   -0.07961
 10 Cu    0.00955    0.01364   -0.01090
 11 Cu   -0.01787   -0.00557    0.02665
 12 Cu    0.07853   -0.00382    0.02137
 13 Cu   -0.00153    0.11550    0.01313
 14 Cu   -0.00423   -0.00631   -0.00155
 15 Cu    0.20254   -0.14514   -0.19084
 16 Cu    0.03849    0.05619    0.03368
 17 Cu    0.03854   -0.01494    0.05615
 18 Cu    0.00075   -0.00689    0.00562
 19 Cu   -0.01618   -0.13250    0.02395
 20 Cu    0.00652    0.01301    0.04636
 21 Cu    0.09989    0.06028   -0.08291
 22 Cu    0.00249    0.00382    0.00809
 23 Cu    0.00999   -0.00665    0.01357
 24 Cu   -0.08971   -0.01088    0.00939
 25 Cu    0.01899   -0.02953   -0.03733
 26 Cu    0.00855   -0.01168   -0.00298
 27 Cu   -0.00706   -0.00891    0.00850
 28 Cu    0.02543   -0.00283    0.06212
 29 Cu   -0.04856   -0.00601   -0.01512
 30 Cu   -0.00464   -0.00519    0.02540
 31 Cu   -0.04711    0.07865    0.00162
 32 Cu   -0.06094   -0.05824    0.05648
 33 Cu    0.00159    0.07734   -0.12096
 34 Cu   -0.00719    0.00700   -0.02018
 35 Cu   -0.01046   -0.14533    0.13895
 36 N     0.26670    0.51368    0.07098
 37 O     0.25723    0.34674    0.03285
 38 C     0.27275    0.47127    0.06624
 39 N    -0.18568    0.49588   -0.13120

System 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      2.869084    2.895015   17.970895    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158704    1.621760   19.901498    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496518    2.228131   18.943150    ( 0.0000,  0.0000,  0.0000)
  39 N      1.127085    0.577748   17.439909    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:25:13  -4.24   +inf  -145.684541    3      1      
iter:   2  07:26:48  -5.25  -3.58  -145.683490    2      1      
iter:   3  07:28:24  -5.86  -3.71  -145.683151    2      1      
iter:   4  07:30:00  -5.24  -3.79  -145.682695    3      1      
iter:   5  07:31:36  -5.51  -4.23  -145.682487    2      1      
iter:   6  07:33:12  -5.77  -4.49  -145.682477    2      1      
iter:   7  07:34:49  -6.49  -4.50  -145.682469    2      1      
iter:   8  07:36:25  -5.89  -4.57  -145.682457    2      1      
iter:   9  07:38:01  -6.88  -4.72  -145.682455    2      1      
iter:  10  07:39:38  -6.49  -4.75  -145.682458    2      1      
iter:  11  07:41:14  -6.72  -4.97  -145.682473    2      1      
iter:  12  07:42:50  -7.64  -5.03  -145.682465    2      1      

Converged after 12 iterations.

Dipole moment: (-0.122620, -5.504120, -0.532514) |e|*Ang

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

Kinetic:       -458.404551
Potential:     +337.257951
External:        +0.000000
XC:             -31.219336
Entropy (-ST):   -0.367064
Local:           +6.867004
--------------------------
Free energy:   -145.865997
Extrapolated:  -145.682465

Fermi level: -5.21534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75824    0.22125
  0   207     -5.64110    0.21912
  0   208     -5.52568    0.21267
  0   209     -5.35018    0.17641

  1   206     -5.53746    0.42739
  1   207     -5.29572    0.30702
  1   208     -5.16677    0.16929
  1   209     -5.01186    0.05138



Forces in eV/Ang:
  0 Cu    0.01337    0.00644    0.08072
  1 Cu   -0.00896   -0.03563   -0.16594
  2 Cu    0.00026    0.00125    0.02307
  3 Cu   -0.12830   -0.04814   -0.08083
  4 Cu   -0.06125    0.08564   -0.01676
  5 Cu    0.05021   -0.06566   -0.11379
  6 Cu    0.00198   -0.00271   -0.00288
  7 Cu   -0.00951    0.01252   -0.01286
  8 Cu    0.05948   -0.08717    0.00544
  9 Cu   -0.12935    0.09437   -0.07782
 10 Cu    0.00984    0.01227   -0.01270
 11 Cu   -0.01862   -0.00613    0.02197
 12 Cu    0.07848   -0.00384    0.02549
 13 Cu   -0.00159    0.11520    0.01540
 14 Cu   -0.00296   -0.00579   -0.00319
 15 Cu    0.21810   -0.15018   -0.20326
 16 Cu    0.03859    0.05619    0.03741
 17 Cu    0.03859   -0.01480    0.05787
 18 Cu    0.00039   -0.00640    0.00465
 19 Cu   -0.01570   -0.12417    0.02196
 20 Cu    0.00660    0.01311    0.05051
 21 Cu    0.09975    0.06037   -0.08088
 22 Cu    0.00282    0.00341    0.00714
 23 Cu    0.01134   -0.00817    0.00970
 24 Cu   -0.08984   -0.01104    0.01359
 25 Cu    0.01881   -0.02985   -0.03588
 26 Cu    0.00915   -0.01181   -0.00455
 27 Cu   -0.00573   -0.00863    0.00354
 28 Cu    0.02549   -0.00275    0.06601
 29 Cu   -0.04874   -0.00579   -0.01257
 30 Cu   -0.00414   -0.00519    0.02476
 31 Cu   -0.04433    0.07786   -0.00598
 32 Cu   -0.06088   -0.05817    0.06024
 33 Cu    0.00160    0.07725   -0.11916
 34 Cu   -0.00773    0.00734   -0.02083
 35 Cu   -0.01110   -0.14615    0.13729
 36 N     0.23388    0.46446    0.15555
 37 O     0.27161    0.38481   -0.03094
 38 C     0.27291    0.49621    0.05117
 39 N    -0.21558    0.49439   -0.10743

System 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      2.867984    2.894841   17.971299    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157845    1.623252   19.900599    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495077    2.229349   18.942789    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126111    0.577584   17.441449    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:50:07  -4.42   +inf  -145.683262    3      1      
iter:   2  07:51:43  -5.34  -3.81  -145.682875    2      1      
iter:   3  07:53:20  -5.97  -3.94  -145.682734    2      1      
iter:   4  07:54:56  -5.28  -4.00  -145.682762    3      1      
iter:   5  07:56:33  -5.77  -4.22  -145.682722    2      1      
iter:   6  07:58:09  -6.24  -4.29  -145.682642    2      1      
iter:   7  07:59:45  -6.25  -4.53  -145.682627    2      1      
iter:   8  08:01:22  -6.75  -4.69  -145.682598    2      1      
iter:   9  08:02:58  -7.37  -4.80  -145.682593    2      1      
iter:  10  08:04:35  -6.54  -4.80  -145.682640    2      1      
iter:  11  08:06:08  -6.97  -4.99  -145.682641    2      1      
iter:  12  08:07:43  -7.89  -5.03  -145.682636    2      1      

Converged after 12 iterations.

Dipole moment: (-0.121679, -5.505574, -0.533962) |e|*Ang

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

Kinetic:       -458.375991
Potential:     +337.234658
External:        +0.000000
XC:             -31.240518
Entropy (-ST):   -0.367020
Local:           +6.882726
--------------------------
Free energy:   -145.866146
Extrapolated:  -145.682636

Fermi level: -5.21677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75982    0.22125
  0   207     -5.64232    0.21911
  0   208     -5.52682    0.21265
  0   209     -5.35168    0.17644

  1   206     -5.53875    0.42737
  1   207     -5.29715    0.30702
  1   208     -5.16834    0.16944
  1   209     -5.01316    0.05132



Forces in eV/Ang:
  0 Cu    0.01343    0.00637    0.08161
  1 Cu   -0.00882   -0.03581   -0.16599
  2 Cu    0.00140    0.00085    0.02443
  3 Cu   -0.12449   -0.04713   -0.08008
  4 Cu   -0.06119    0.08562   -0.01610
  5 Cu    0.05024   -0.06556   -0.11344
  6 Cu    0.00202   -0.00250   -0.00355
  7 Cu   -0.00953    0.01269   -0.01047
  8 Cu    0.05954   -0.08699    0.00627
  9 Cu   -0.12929    0.09451   -0.07725
 10 Cu    0.01004    0.01338   -0.01182
 11 Cu   -0.01721   -0.00542    0.02447
 12 Cu    0.07844   -0.00395    0.02612
 13 Cu   -0.00165    0.11506    0.01565
 14 Cu   -0.00353   -0.00668   -0.00238
 15 Cu    0.20450   -0.14608   -0.19440
 16 Cu    0.03867    0.05614    0.03815
 17 Cu    0.03859   -0.01476    0.05825
 18 Cu    0.00034   -0.00622    0.00445
 19 Cu   -0.01651   -0.13097    0.01987
 20 Cu    0.00653    0.01327    0.05123
 21 Cu    0.09958    0.06033   -0.08096
 22 Cu    0.00267    0.00369    0.00680
 23 Cu    0.00929   -0.00661    0.01110
 24 Cu   -0.08985   -0.01113    0.01422
 25 Cu    0.01878   -0.02982   -0.03509
 26 Cu    0.00833   -0.01169   -0.00397
 27 Cu   -0.00714   -0.00822    0.00691
 28 Cu    0.02534   -0.00276    0.06677
 29 Cu   -0.04875   -0.00578   -0.01245
 30 Cu   -0.00413   -0.00541    0.02433
 31 Cu   -0.04729    0.07822    0.00146
 32 Cu   -0.06086   -0.05816    0.06084
 33 Cu    0.00173    0.07722   -0.11893
 34 Cu   -0.00797    0.00699   -0.02165
 35 Cu   -0.01061   -0.14495    0.13662
 36 N     0.25819    0.50977    0.08280
 37 O     0.25347    0.35714    0.02170
 38 C     0.26474    0.47143    0.07022
 39 N    -0.18967    0.49476   -0.13468

System 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      2.867939    2.894842   17.971386    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157791    1.623375   19.900540    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494984    2.229354   18.942803    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125979    0.577530   17.441462    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:11:49  -5.48   +inf  -145.682668    2      1      
iter:   2  08:13:25  -6.75  -4.25  -145.682622    2      1      
iter:   3  08:15:01  -6.38  -4.36  -145.682583    2      1      
iter:   4  08:16:36  -6.41  -4.71  -145.682606    2      1      
iter:   5  08:18:10  -6.94  -4.95  -145.682617    2      1      
iter:   6  08:19:43  -6.87  -5.04  -145.682626    2      1      
iter:   7  08:21:15  -7.44  -5.43  -145.682630    2      1      

Converged after 7 iterations.

Dipole moment: (-0.121308, -5.506129, -0.533538) |e|*Ang

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

Kinetic:       -458.338358
Potential:     +337.208795
External:        +0.000000
XC:             -31.246739
Entropy (-ST):   -0.367024
Local:           +6.877184
--------------------------
Free energy:   -145.866142
Extrapolated:  -145.682630

Fermi level: -5.21663

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75972    0.22125
  0   207     -5.64222    0.21912
  0   208     -5.52674    0.21265
  0   209     -5.35158    0.17645

  1   206     -5.53863    0.42737
  1   207     -5.29699    0.30700
  1   208     -5.16823    0.16947
  1   209     -5.01301    0.05131



Forces in eV/Ang:
  0 Cu    0.01348    0.00638    0.08068
  1 Cu   -0.00876   -0.03579   -0.16618
  2 Cu    0.00105    0.00097    0.02414
  3 Cu   -0.12572   -0.04767   -0.08036
  4 Cu   -0.06117    0.08561   -0.01697
  5 Cu    0.05022   -0.06552   -0.11384
  6 Cu    0.00192   -0.00240   -0.00276
  7 Cu   -0.00982    0.01255   -0.01183
  8 Cu    0.05952   -0.08696    0.00539
  9 Cu   -0.12925    0.09450   -0.07771
 10 Cu    0.01028    0.01291   -0.01180
 11 Cu   -0.01787   -0.00568    0.02303
 12 Cu    0.07843   -0.00391    0.02532
 13 Cu   -0.00169    0.11506    0.01534
 14 Cu   -0.00312   -0.00653   -0.00232
 15 Cu    0.20384   -0.14508   -0.19450
 16 Cu    0.03869    0.05610    0.03731
 17 Cu    0.03864   -0.01480    0.05778
 18 Cu    0.00033   -0.00638    0.00470
 19 Cu   -0.01583   -0.13039    0.02270
 20 Cu    0.00652    0.01326    0.05041
 21 Cu    0.09955    0.06037   -0.08122
 22 Cu    0.00237    0.00380    0.00755
 23 Cu    0.00979   -0.00695    0.01001
 24 Cu   -0.08988   -0.01112    0.01345
 25 Cu    0.01875   -0.02986   -0.03568
 26 Cu    0.00849   -0.01178   -0.00373
 27 Cu   -0.00712   -0.00800    0.00478
 28 Cu    0.02530   -0.00279    0.06598
 29 Cu   -0.04877   -0.00574   -0.01273
 30 Cu   -0.00402   -0.00542    0.02492
 31 Cu   -0.04752    0.07870   -0.00090
 32 Cu   -0.06084   -0.05817    0.06008
 33 Cu    0.00171    0.07720   -0.11932
 34 Cu   -0.00789    0.00717   -0.02115
 35 Cu   -0.01059   -0.14634    0.13760
 36 N     0.25788    0.51229    0.07351
 37 O     0.25074    0.35147    0.03150
 38 C     0.26822    0.47959    0.06226
 39 N    -0.18712    0.49777   -0.13216

System 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      2.867919    2.894877   17.971357    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157741    1.623424   19.900429    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494913    2.229422   18.942701    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125931    0.577482   17.441562    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:25:28  -6.10   +inf  -145.682630    2      1      
iter:   2  08:27:04  -7.32  -4.54  -145.682575    2      1      
iter:   3  08:28:40  -7.99  -4.76  -145.682569    2      1      

Converged after 3 iterations.

Dipole moment: (-0.121109, -5.507034, -0.534137) |e|*Ang

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

Kinetic:       -458.050003
Potential:     +336.950462
External:        +0.000000
XC:             -31.275539
Entropy (-ST):   -0.367161
Local:           +6.876091
--------------------------
Free energy:   -145.866150
Extrapolated:  -145.682569

Fermi level: -5.21724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76038    0.22125
  0   207     -5.64303    0.21912
  0   208     -5.52722    0.21264
  0   209     -5.35186    0.17634

  1   206     -5.53917    0.42736
  1   207     -5.29758    0.30698
  1   208     -5.16899    0.16963
  1   209     -5.01356    0.05129



Forces in eV/Ang:
  0 Cu    0.01361    0.00601    0.07929
  1 Cu   -0.00817   -0.03627   -0.16732
  2 Cu   -0.00100    0.00265    0.02534
  3 Cu   -0.13126   -0.05070   -0.07963
  4 Cu   -0.06153    0.08568   -0.01783
  5 Cu    0.04971   -0.06452   -0.11484
  6 Cu    0.00163   -0.00243   -0.00085
  7 Cu   -0.01277    0.01458   -0.00799
  8 Cu    0.05969   -0.08668    0.00446
  9 Cu   -0.12859    0.09441   -0.07898
 10 Cu    0.01156    0.01081   -0.01077
 11 Cu   -0.01760   -0.00855    0.02702
 12 Cu    0.07893   -0.00419    0.02428
 13 Cu   -0.00116    0.11451    0.01453
 14 Cu   -0.00046   -0.00558   -0.00033
 15 Cu    0.20869   -0.14608   -0.19174
 16 Cu    0.03888    0.05613    0.03614
 17 Cu    0.03912   -0.01449    0.05690
 18 Cu   -0.00026   -0.00514    0.00721
 19 Cu   -0.01471   -0.12616    0.02435
 20 Cu    0.00664    0.01397    0.04953
 21 Cu    0.09880    0.06081   -0.08210
 22 Cu    0.00339    0.00306    0.00960
 23 Cu    0.00985   -0.00706    0.01393
 24 Cu   -0.09048   -0.01142    0.01253
 25 Cu    0.01768   -0.02993   -0.03722
 26 Cu    0.00838   -0.01156   -0.00273
 27 Cu   -0.00864   -0.00735    0.00867
 28 Cu    0.02545   -0.00328    0.06519
 29 Cu   -0.04881   -0.00579   -0.01303
 30 Cu   -0.00335   -0.00661    0.02784
 31 Cu   -0.04654    0.07955    0.00217
 32 Cu   -0.06117   -0.05783    0.05904
 33 Cu    0.00173    0.07671   -0.12038
 34 Cu   -0.01020    0.00686   -0.01968
 35 Cu   -0.01076   -0.14757    0.14009
 36 N     0.25673    0.51236    0.06274
 37 O     0.24797    0.34870    0.03304
 38 C     0.26437    0.47946    0.06257
 39 N    -0.18207    0.49849   -0.13229

System 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      2.867851    2.894998   17.971120    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157536    1.623515   19.900022    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494661    2.229707   18.942318    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125965    0.577386   17.441914    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:37:18  -4.58   +inf  -145.684392    3      1      
iter:   2  08:38:54  -5.81  -3.74  -145.683784    2      1      
iter:   3  08:40:31  -6.43  -3.96  -145.683545    2      1      
iter:   4  08:42:07  -5.05  -4.03  -145.682557    3      1      
iter:   5  08:43:43  -6.04  -4.65  -145.682594    2      1      
iter:   6  08:45:19  -6.63  -4.82  -145.682591    2      1      
iter:   7  08:46:54  -6.80  -4.97  -145.682567    2      1      
iter:   8  08:48:29  -7.01  -5.08  -145.682556    2      1      
iter:   9  08:50:04  -7.39  -5.43  -145.682550    2      1      
iter:  10  08:51:37  -7.98  -5.38  -145.682556    2      1      

Converged after 10 iterations.

Dipole moment: (-0.120235, -5.507577, -0.533616) |e|*Ang

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

Kinetic:       -458.246207
Potential:     +337.128455
External:        +0.000000
XC:             -31.256681
Entropy (-ST):   -0.367019
Local:           +6.875386
--------------------------
Free energy:   -145.866066
Extrapolated:  -145.682556

Fermi level: -5.21669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75990    0.22125
  0   207     -5.64226    0.21911
  0   208     -5.52677    0.21265
  0   209     -5.35161    0.17645

  1   206     -5.53866    0.42737
  1   207     -5.29707    0.30702
  1   208     -5.16833    0.16952
  1   209     -5.01297    0.05127



Forces in eV/Ang:
  0 Cu    0.01349    0.00638    0.08040
  1 Cu   -0.00874   -0.03581   -0.16647
  2 Cu    0.00100    0.00118    0.02471
  3 Cu   -0.12401   -0.04673   -0.07899
  4 Cu   -0.06119    0.08561   -0.01722
  5 Cu    0.05015   -0.06543   -0.11407
  6 Cu    0.00189   -0.00249   -0.00266
  7 Cu   -0.00993    0.01276   -0.01168
  8 Cu    0.05951   -0.08696    0.00519
  9 Cu   -0.12919    0.09446   -0.07793
 10 Cu    0.01036    0.01283   -0.01139
 11 Cu   -0.01771   -0.00584    0.02325
 12 Cu    0.07846   -0.00388    0.02512
 13 Cu   -0.00158    0.11507    0.01515
 14 Cu   -0.00292   -0.00642   -0.00186
 15 Cu    0.20250   -0.14447   -0.19325
 16 Cu    0.03872    0.05610    0.03707
 17 Cu    0.03872   -0.01475    0.05760
 18 Cu    0.00026   -0.00622    0.00503
 19 Cu   -0.01598   -0.13192    0.02276
 20 Cu    0.00657    0.01330    0.05022
 21 Cu    0.09953    0.06041   -0.08144
 22 Cu    0.00257    0.00369    0.00760
 23 Cu    0.00963   -0.00703    0.01002
 24 Cu   -0.08994   -0.01113    0.01322
 25 Cu    0.01862   -0.02985   -0.03598
 26 Cu    0.00841   -0.01166   -0.00372
 27 Cu   -0.00733   -0.00785    0.00505
 28 Cu    0.02529   -0.00284    0.06581
 29 Cu   -0.04878   -0.00578   -0.01288
 30 Cu   -0.00393   -0.00562    0.02512
 31 Cu   -0.04724    0.07864   -0.00108
 32 Cu   -0.06088   -0.05817    0.05985
 33 Cu    0.00168    0.07715   -0.11955
 34 Cu   -0.00821    0.00703   -0.02086
 35 Cu   -0.01053   -0.14644    0.13726
 36 N     0.26001    0.51950    0.06360
 37 O     0.25177    0.35286    0.03109
 38 C     0.26130    0.46914    0.07525
 39 N    -0.18054    0.49969   -0.13777

System 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      2.867917    2.895001   17.971014    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157541    1.623364   19.900125    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494723    2.229640   18.942413    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126272    0.577508   17.441768    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -6.23   +inf  -145.682566    2      1      
iter:   2  08:57:09  -7.23  -4.74  -145.682566    2      1      
iter:   3  08:58:45  -7.66  -4.79  -145.682558    2      1      

Converged after 3 iterations.

Dipole moment: (-0.120642, -5.506336, -0.532439) |e|*Ang

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

Kinetic:       -458.316453
Potential:     +337.193423
External:        +0.000000
XC:             -31.247287
Entropy (-ST):   -0.366981
Local:           +6.871250
--------------------------
Free energy:   -145.866048
Extrapolated:  -145.682558

Fermi level: -5.21495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75822    0.22126
  0   207     -5.64065    0.21912
  0   208     -5.52505    0.21265
  0   209     -5.35012    0.17654

  1   206     -5.53700    0.42738
  1   207     -5.29532    0.30701
  1   208     -5.16651    0.16942
  1   209     -5.01129    0.05129



Forces in eV/Ang:
  0 Cu    0.01361    0.00620    0.08178
  1 Cu   -0.00849   -0.03616   -0.16632
  2 Cu    0.00110    0.00102    0.02455
  3 Cu   -0.11860   -0.04453   -0.07900
  4 Cu   -0.06125    0.08575   -0.01558
  5 Cu    0.04989   -0.06515   -0.11369
  6 Cu    0.00173   -0.00211   -0.00326
  7 Cu   -0.01017    0.01324   -0.01365
  8 Cu    0.05975   -0.08677    0.00680
  9 Cu   -0.12909    0.09455   -0.07750
 10 Cu    0.01085    0.01283   -0.01155
 11 Cu   -0.01682   -0.00531    0.02155
 12 Cu    0.07862   -0.00420    0.02661
 13 Cu   -0.00167    0.11471    0.01555
 14 Cu   -0.00299   -0.00730   -0.00174
 15 Cu    0.20057   -0.14340   -0.19426
 16 Cu    0.03878    0.05606    0.03846
 17 Cu    0.03879   -0.01484    0.05787
 18 Cu   -0.00019   -0.00596    0.00445
 19 Cu   -0.01576   -0.13535    0.02058
 20 Cu    0.00634    0.01366    0.05183
 21 Cu    0.09916    0.06064   -0.08111
 22 Cu    0.00219    0.00371    0.00670
 23 Cu    0.00853   -0.00625    0.00828
 24 Cu   -0.09019   -0.01128    0.01487
 25 Cu    0.01850   -0.02992   -0.03529
 26 Cu    0.00835   -0.01168   -0.00391
 27 Cu   -0.00789   -0.00784    0.00325
 28 Cu    0.02530   -0.00291    0.06728
 29 Cu   -0.04865   -0.00564   -0.01247
 30 Cu   -0.00337   -0.00547    0.02454
 31 Cu   -0.04746    0.07781   -0.00280
 32 Cu   -0.06090   -0.05806    0.06128
 33 Cu    0.00195    0.07724   -0.11928
 34 Cu   -0.00818    0.00731   -0.02092
 35 Cu   -0.01020   -0.14646    0.13512
 36 N     0.27008    0.51465    0.07526
 37 O     0.25916    0.34984    0.03364
 38 C     0.27400    0.46878    0.06825
 39 N    -0.17232    0.50285   -0.14691

System 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      2.872084    2.897150   17.961971    ( 0.0000,  0.0000,  0.0000)
  37 O      2.155081    1.614424   19.903071    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495820    2.227536   18.945453    ( 0.0000,  0.0000,  0.0000)
  39 N      1.148007    0.584607   17.435272    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:07:27  -2.67   +inf  -145.719316    3      1      
iter:   2  09:09:03  -3.62  -2.81  -145.692204    3      1      
iter:   3  09:10:38  -4.22  -3.04  -145.684416    3      1      
iter:   4  09:12:14  -3.53  -3.15  -145.671185    3      1      
iter:   5  09:13:50  -3.97  -3.32  -145.670492    3      1      
iter:   6  09:15:27  -4.35  -3.34  -145.667269    3      1      
iter:   7  09:17:03  -4.61  -3.66  -145.666911    3      1      
iter:   8  09:18:39  -4.62  -3.72  -145.667176    2      1      
iter:   9  09:20:15  -5.19  -3.95  -145.667366    2      1      
iter:  10  09:21:50  -4.94  -3.95  -145.666632    2      1      
iter:  11  09:23:26  -4.98  -4.10  -145.666862    2      1      
iter:  12  09:25:02  -5.81  -4.16  -145.666638    2      1      
iter:  13  09:26:36  -5.73  -4.26  -145.666552    2      1      
iter:  14  09:28:10  -6.15  -4.45  -145.666587    2      1      
iter:  15  09:29:46  -6.12  -4.41  -145.666554    2      1      
iter:  16  09:31:22  -6.80  -4.55  -145.666560    2      1      
iter:  17  09:32:58  -6.70  -4.58  -145.666565    2      1      
iter:  18  09:34:34  -6.99  -4.72  -145.666562    2      1      
iter:  19  09:36:09  -6.90  -4.72  -145.666563    2      1      
iter:  20  09:37:45  -7.87  -4.94  -145.666557    2      1      

Converged after 20 iterations.

Dipole moment: (-0.157436, -5.440648, -0.519357) |e|*Ang

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

Kinetic:       -459.808938
Potential:     +338.371324
External:        +0.000000
XC:             -30.919525
Entropy (-ST):   -0.367947
Local:           +6.874555
--------------------------
Free energy:   -145.850531
Extrapolated:  -145.666557

Fermi level: -5.20115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73969    0.22121
  0   207     -5.62480    0.21906
  0   208     -5.51339    0.21285
  0   209     -5.33443    0.17585

  1   206     -5.52340    0.42741
  1   207     -5.28260    0.30803
  1   208     -5.15021    0.16681
  1   209     -4.99841    0.05171



Forces in eV/Ang:
  0 Cu    0.01293    0.00601    0.07966
  1 Cu   -0.00902   -0.03607   -0.16630
  2 Cu    0.00033    0.00287    0.02331
  3 Cu    0.01881    0.02781    0.03428
  4 Cu   -0.06128    0.08555   -0.01715
  5 Cu    0.04976   -0.06556   -0.11508
  6 Cu    0.00281   -0.00295   -0.00172
  7 Cu   -0.01187    0.01209   -0.01594
  8 Cu    0.05900   -0.08720    0.00521
  9 Cu   -0.12979    0.09419   -0.07922
 10 Cu    0.01079    0.01116   -0.01200
 11 Cu   -0.01743   -0.00621    0.02008
 12 Cu    0.07869   -0.00391    0.02547
 13 Cu   -0.00159    0.11484    0.01492
 14 Cu   -0.00304   -0.00683   -0.00302
 15 Cu    0.36478   -0.21950   -0.29694
 16 Cu    0.03857    0.05628    0.03711
 17 Cu    0.03833   -0.01470    0.05770
 18 Cu   -0.00139   -0.00591    0.00472
 19 Cu   -0.01873   -0.07636   -0.00671
 20 Cu    0.00650    0.01313    0.05068
 21 Cu    0.10002    0.06073   -0.08149
 22 Cu    0.00294    0.00239    0.00635
 23 Cu    0.00975   -0.00652    0.00851
 24 Cu   -0.08952   -0.01109    0.01339
 25 Cu    0.01886   -0.03025   -0.03604
 26 Cu    0.00947   -0.01149   -0.00324
 27 Cu   -0.00190   -0.00850    0.00468
 28 Cu    0.02573   -0.00248    0.06576
 29 Cu   -0.04841   -0.00528   -0.01358
 30 Cu   -0.00308   -0.00491    0.02505
 31 Cu   -0.01470    0.05996   -0.02883
 32 Cu   -0.06049   -0.05770    0.05991
 33 Cu    0.00149    0.07763   -0.11974
 34 Cu   -0.00718    0.00802   -0.01624
 35 Cu   -0.01335   -0.13050    0.13219
 36 N    -0.01045    0.10502    0.92046
 37 O     0.38125    0.61246   -0.31825
 38 C     0.38942    0.67399   -0.30055
 39 N    -0.70325    0.32428   -0.14907

System 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      2.868421    2.894552   17.971589    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157691    1.622947   19.900703    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495096    2.229032   18.942444    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126949    0.578058   17.440285    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.70   +inf  -145.744091    4      1      
iter:   2  09:48:08  -3.65  -2.78  -145.708242    3      1      
iter:   3  09:49:45  -4.21  -3.04  -145.697674    3      1      
iter:   4  09:51:20  -3.50  -3.15  -145.687373    3      1      
iter:   5  09:52:56  -4.05  -3.32  -145.686332    3      1      
iter:   6  09:54:32  -4.42  -3.36  -145.683291    3      1      
iter:   7  09:56:08  -4.57  -3.67  -145.683038    3      1      
iter:   8  09:57:42  -4.71  -3.81  -145.683026    3      1      
iter:   9  09:59:16  -5.45  -3.96  -145.682990    2      1      
iter:  10  10:00:52  -4.97  -3.97  -145.682513    2      1      
iter:  11  10:02:29  -5.09  -4.12  -145.682710    2      1      
iter:  12  10:04:05  -5.81  -4.11  -145.682645    2      1      
iter:  13  10:05:42  -6.42  -4.22  -145.682667    2      1      
iter:  14  10:07:18  -6.06  -4.22  -145.682593    2      1      
iter:  15  10:08:55  -5.82  -4.35  -145.682480    2      1      
iter:  16  10:10:30  -6.18  -4.58  -145.682460    2      1      
iter:  17  10:12:04  -6.44  -4.61  -145.682450    2      1      
iter:  18  10:13:40  -6.50  -4.64  -145.682466    2      1      
iter:  19  10:15:17  -7.38  -4.72  -145.682464    2      1      
iter:  20  10:16:53  -7.98  -4.74  -145.682464    2      1      

Converged after 20 iterations.

Dipole moment: (-0.124897, -5.499971, -0.534939) |e|*Ang

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

Kinetic:       -458.184134
Potential:     +337.059252
External:        +0.000000
XC:             -31.264793
Entropy (-ST):   -0.367098
Local:           +6.890760
--------------------------
Free energy:   -145.866013
Extrapolated:  -145.682464

Fermi level: -5.21772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76073    0.22125
  0   207     -5.64329    0.21911
  0   208     -5.52783    0.21265
  0   209     -5.35269    0.17646

  1   206     -5.53978    0.42738
  1   207     -5.29800    0.30693
  1   208     -5.16924    0.16939
  1   209     -5.01428    0.05140



Forces in eV/Ang:
  0 Cu    0.01369    0.00629    0.08117
  1 Cu   -0.00824   -0.03597   -0.16615
  2 Cu   -0.00026    0.00085    0.02144
  3 Cu   -0.13155   -0.05029   -0.08485
  4 Cu   -0.06147    0.08570   -0.01657
  5 Cu    0.05033   -0.06518   -0.11362
  6 Cu    0.00224   -0.00215   -0.00614
  7 Cu   -0.01001    0.01325   -0.00575
  8 Cu    0.05943   -0.08708    0.00570
  9 Cu   -0.12920    0.09468   -0.07743
 10 Cu    0.01018    0.01216   -0.01513
 11 Cu   -0.01752   -0.00747    0.02767
 12 Cu    0.07853   -0.00400    0.02587
 13 Cu   -0.00199    0.11508    0.01583
 14 Cu   -0.00318   -0.00727   -0.00597
 15 Cu    0.20902   -0.14327   -0.18865
 16 Cu    0.03874    0.05614    0.03795
 17 Cu    0.03864   -0.01512    0.05815
 18 Cu   -0.00086   -0.00542    0.00183
 19 Cu   -0.01523   -0.12807    0.02235
 20 Cu    0.00677    0.01354    0.05076
 21 Cu    0.09909    0.06030   -0.08103
 22 Cu    0.00227    0.00302    0.00330
 23 Cu    0.01053   -0.00889    0.01704
 24 Cu   -0.09020   -0.01124    0.01360
 25 Cu    0.01855   -0.02979   -0.03540
 26 Cu    0.00962   -0.01210   -0.00665
 27 Cu   -0.00468   -0.00821    0.01175
 28 Cu    0.02556   -0.00273    0.06627
 29 Cu   -0.04892   -0.00571   -0.01227
 30 Cu   -0.00325   -0.00457    0.02177
 31 Cu   -0.04662    0.08054    0.00240
 32 Cu   -0.06098   -0.05820    0.06029
 33 Cu    0.00214    0.07714   -0.11902
 34 Cu   -0.00816    0.00781   -0.02299
 35 Cu   -0.01064   -0.14608    0.13902
 36 N     0.26709    0.53009    0.04391
 37 O     0.26265    0.36925   -0.00708
 38 C     0.25054    0.43840    0.11150
 39 N    -0.17168    0.50303   -0.11508

System 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      2.868673    2.894766   17.971101    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158155    1.622581   19.900497    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495472    2.228726   18.942242    ( 0.0000,  0.0000,  0.0000)
  39 N      1.127634    0.578402   17.440260    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:22:29  -5.19   +inf  -145.682579    2      1      
iter:   2  10:24:05  -6.17  -4.18  -145.682612    2      1      
iter:   3  10:25:41  -6.71  -4.31  -145.682623    2      1      
iter:   4  10:27:17  -5.68  -4.45  -145.682586    2      1      
iter:   5  10:28:53  -6.28  -4.56  -145.682582    2      1      
iter:   6  10:30:29  -6.80  -4.67  -145.682541    2      1      
iter:   7  10:32:05  -7.24  -5.00  -145.682532    2      1      
iter:   8  10:33:40  -7.54  -5.08  -145.682534    2      1      

Converged after 8 iterations.

Dipole moment: (-0.126515, -5.496782, -0.534083) |e|*Ang

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

Kinetic:       -458.344947
Potential:     +337.217478
External:        +0.000000
XC:             -31.243378
Entropy (-ST):   -0.367111
Local:           +6.871869
--------------------------
Free energy:   -145.866089
Extrapolated:  -145.682534

Fermi level: -5.21694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75988    0.22125
  0   207     -5.64254    0.21912
  0   208     -5.52716    0.21266
  0   209     -5.35189    0.17645

  1   206     -5.53902    0.42738
  1   207     -5.29729    0.30699
  1   208     -5.16840    0.16931
  1   209     -5.01350    0.05139



Forces in eV/Ang:
  0 Cu    0.01349    0.00626    0.08147
  1 Cu   -0.00861   -0.03594   -0.16603
  2 Cu    0.00080    0.00137    0.02359
  3 Cu   -0.11940   -0.04423   -0.07396
  4 Cu   -0.06129    0.08567   -0.01596
  5 Cu    0.05008   -0.06533   -0.11380
  6 Cu    0.00206   -0.00222   -0.00260
  7 Cu   -0.01031    0.01303   -0.01093
  8 Cu    0.05949   -0.08697    0.00638
  9 Cu   -0.12919    0.09454   -0.07777
 10 Cu    0.01075    0.01257   -0.01202
 11 Cu   -0.01749   -0.00646    0.02368
 12 Cu    0.07859   -0.00397    0.02636
 13 Cu   -0.00171    0.11486    0.01555
 14 Cu   -0.00272   -0.00663   -0.00262
 15 Cu    0.21915   -0.15193   -0.20386
 16 Cu    0.03877    0.05615    0.03825
 17 Cu    0.03866   -0.01484    0.05791
 18 Cu   -0.00008   -0.00619    0.00441
 19 Cu   -0.01660   -0.12211    0.01778
 20 Cu    0.00654    0.01341    0.05140
 21 Cu    0.09941    0.06049   -0.08108
 22 Cu    0.00236    0.00355    0.00741
 23 Cu    0.01000   -0.00688    0.01103
 24 Cu   -0.09003   -0.01118    0.01445
 25 Cu    0.01862   -0.02993   -0.03574
 26 Cu    0.00844   -0.01177   -0.00413
 27 Cu   -0.00722   -0.00814    0.00571
 28 Cu    0.02538   -0.00282    0.06689
 29 Cu   -0.04872   -0.00567   -0.01258
 30 Cu   -0.00375   -0.00563    0.02450
 31 Cu   -0.04454    0.07790   -0.00331
 32 Cu   -0.06086   -0.05812    0.06100
 33 Cu    0.00177    0.07723   -0.11930
 34 Cu   -0.00812    0.00737   -0.02076
 35 Cu   -0.01063   -0.14665    0.13847
 36 N     0.25966    0.51384    0.07843
 37 O     0.27008    0.36848   -0.00709
 38 C     0.26523    0.45884    0.09726
 39 N    -0.22788    0.48276   -0.10818

System 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      2.868661    2.894835   17.971377    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158208    1.622658   19.900392    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495445    2.228664   18.942406    ( 0.0000,  0.0000,  0.0000)
  39 N      1.127068    0.578115   17.440538    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:47:01  -5.56   +inf  -145.682697    2      1      
iter:   2  10:48:37  -6.66  -4.29  -145.682618    2      1      
iter:   3  10:50:13  -7.05  -4.39  -145.682575    2      1      
iter:   4  10:51:50  -6.24  -4.51  -145.682585    2      1      
iter:   5  10:53:24  -6.73  -4.70  -145.682587    2      1      
iter:   6  10:54:58  -7.34  -4.76  -145.682579    2      1      
iter:   7  10:56:32  -7.57  -5.08  -145.682574    2      1      

Converged after 7 iterations.

Dipole moment: (-0.124741, -5.499953, -0.533840) |e|*Ang

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

Kinetic:       -458.269764
Potential:     +337.143947
External:        +0.000000
XC:             -31.252657
Entropy (-ST):   -0.367091
Local:           +6.879446
--------------------------
Free energy:   -145.866120
Extrapolated:  -145.682574

Fermi level: -5.21684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75983    0.22125
  0   207     -5.64247    0.21912
  0   208     -5.52709    0.21267
  0   209     -5.35177    0.17645

  1   206     -5.53891    0.42738
  1   207     -5.29718    0.30697
  1   208     -5.16834    0.16937
  1   209     -5.01335    0.05137



Forces in eV/Ang:
  0 Cu    0.01346    0.00632    0.08064
  1 Cu   -0.00859   -0.03589   -0.16635
  2 Cu    0.00091    0.00136    0.02419
  3 Cu   -0.12179   -0.04594   -0.07723
  4 Cu   -0.06121    0.08562   -0.01687
  5 Cu    0.05015   -0.06535   -0.11393
  6 Cu    0.00187   -0.00238   -0.00276
  7 Cu   -0.01005    0.01276   -0.01276
  8 Cu    0.05954   -0.08695    0.00546
  9 Cu   -0.12915    0.09453   -0.07778
 10 Cu    0.01067    0.01263   -0.01176
 11 Cu   -0.01789   -0.00584    0.02224
 12 Cu    0.07852   -0.00395    0.02542
 13 Cu   -0.00165    0.11496    0.01528
 14 Cu   -0.00274   -0.00643   -0.00196
 15 Cu    0.21429   -0.14976   -0.20212
 16 Cu    0.03873    0.05611    0.03732
 17 Cu    0.03870   -0.01482    0.05769
 18 Cu    0.00021   -0.00629    0.00521
 19 Cu   -0.01573   -0.12432    0.01810
 20 Cu    0.00650    0.01335    0.05057
 21 Cu    0.09940    0.06046   -0.08129
 22 Cu    0.00242    0.00374    0.00759
 23 Cu    0.00988   -0.00700    0.00903
 24 Cu   -0.08994   -0.01115    0.01355
 25 Cu    0.01855   -0.02986   -0.03576
 26 Cu    0.00824   -0.01162   -0.00366
 27 Cu   -0.00733   -0.00796    0.00404
 28 Cu    0.02531   -0.00283    0.06606
 29 Cu   -0.04878   -0.00574   -0.01279
 30 Cu   -0.00389   -0.00577    0.02531
 31 Cu   -0.04658    0.07847   -0.00217
 32 Cu   -0.06086   -0.05812    0.06011
 33 Cu    0.00176    0.07713   -0.11945
 34 Cu   -0.00829    0.00704   -0.02104
 35 Cu   -0.01052   -0.14688    0.13714
 36 N     0.25369    0.51169    0.08663
 37 O     0.25505    0.36686    0.00832
 38 C     0.26356    0.47935    0.07910
 39 N    -0.22859    0.47960   -0.11303

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      2.867949    2.898818   17.987293    ( 0.0000,  0.0000,  0.0000)
  37 O      2.161270    1.627099   19.894357    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493931    2.225052   18.951915    ( 0.0000,  0.0000,  0.0000)
  39 N      1.094378    0.561563   17.456581    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:00:34  -2.35   +inf  -145.725227    4      1      
iter:   2  11:02:11  -3.37  -2.85  -145.707445    3      1      
iter:   3  11:03:47  -3.97  -2.92  -145.688974    3      1      
iter:   4  11:05:23  -3.14  -3.01  -145.660972    4      1      
iter:   5  11:07:00  -3.91  -3.19  -145.660318    3      1      
iter:   6  11:08:36  -4.29  -3.20  -145.654297    3      1      
iter:   7  11:10:13  -4.08  -3.44  -145.652620    3      1      
iter:   8  11:11:50  -4.30  -3.51  -145.652238    3      1      
iter:   9  11:13:27  -4.64  -3.70  -145.652772    2      1      
iter:  10  11:15:03  -4.83  -3.73  -145.651241    2      1      
iter:  11  11:16:40  -4.66  -3.84  -145.651161    2      1      
iter:  12  11:18:16  -5.10  -3.88  -145.651234    2      1      
iter:  13  11:19:53  -5.89  -3.98  -145.651230    2      1      
iter:  14  11:21:29  -5.93  -4.01  -145.651098    2      1      
iter:  15  11:23:06  -6.28  -4.08  -145.651109    2      1      
iter:  16  11:24:42  -6.07  -4.14  -145.651129    2      1      
iter:  17  11:26:19  -6.18  -4.18  -145.651036    2      1      
iter:  18  11:27:55  -5.28  -4.23  -145.650880    2      1      
iter:  19  11:29:32  -6.01  -4.41  -145.650886    2      1      
iter:  20  11:31:06  -6.56  -4.42  -145.650864    2      1      
iter:  21  11:32:40  -6.64  -4.59  -145.650873    2      1      
iter:  22  11:34:12  -7.21  -4.65  -145.650867    2      1      
iter:  23  11:35:42  -7.30  -4.69  -145.650867    2      1      
iter:  24  11:37:14  -6.46  -4.72  -145.650895    2      1      
iter:  25  11:38:47  -7.08  -4.77  -145.650900    2      1      
iter:  26  11:40:19  -7.06  -4.78  -145.650887    2      1      
iter:  27  11:41:51  -7.78  -5.05  -145.650883    2      1      

Converged after 27 iterations.

Dipole moment: (-0.033601, -5.686740, -0.516114) |e|*Ang

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

Kinetic:       -456.616563
Potential:     +335.801850
External:        +0.000000
XC:             -31.545631
Entropy (-ST):   -0.366282
Local:           +6.892602
--------------------------
Free energy:   -145.834025
Extrapolated:  -145.650883

Fermi level: -5.19793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.74479    0.22129
  0   207     -5.62617    0.21920
  0   208     -5.50487    0.21236
  0   209     -5.33038    0.17554

  1   206     -5.51830    0.42710
  1   207     -5.27799    0.30672
  1   208     -5.15238    0.17247
  1   209     -4.99241    0.05046



Forces in eV/Ang:
  0 Cu    0.01430    0.00697    0.08201
  1 Cu   -0.00902   -0.03581   -0.16699
  2 Cu    0.00236   -0.00215    0.02989
  3 Cu   -0.32265   -0.14424   -0.24845
  4 Cu   -0.06049    0.08561   -0.01660
  5 Cu    0.04986   -0.06532   -0.11377
  6 Cu    0.00006   -0.00290   -0.00148
  7 Cu   -0.00678    0.01347   -0.00870
  8 Cu    0.06051   -0.08604    0.00558
  9 Cu   -0.12848    0.09426   -0.07729
 10 Cu    0.00966    0.01678   -0.00796
 11 Cu   -0.01708   -0.00325    0.02949
 12 Cu    0.07801   -0.00395    0.02457
 13 Cu   -0.00098    0.11476    0.01315
 14 Cu   -0.00260   -0.00537    0.00572
 15 Cu   -0.00416   -0.05132   -0.06260
 16 Cu    0.03883    0.05578    0.03665
 17 Cu    0.03947   -0.01393    0.05542
 18 Cu    0.00401   -0.00786    0.00888
 19 Cu    0.00661   -0.22975    0.10536
 20 Cu    0.00615    0.01331    0.04956
 21 Cu    0.09902    0.06029   -0.08261
 22 Cu    0.00265    0.00697    0.01248
 23 Cu    0.00872   -0.00710    0.01183
 24 Cu   -0.09042   -0.01110    0.01356
 25 Cu    0.01837   -0.02941   -0.03679
 26 Cu    0.00687   -0.01245   -0.00263
 27 Cu   -0.01939   -0.00550    0.00373
 28 Cu    0.02423   -0.00354    0.06606
 29 Cu   -0.04886   -0.00607   -0.01332
 30 Cu   -0.00596   -0.00718    0.02932
 31 Cu   -0.10593    0.09705    0.06209
 32 Cu   -0.06135   -0.05877    0.05987
 33 Cu    0.00163    0.07646   -0.11988
 34 Cu   -0.00978    0.00592   -0.02812
 35 Cu   -0.01289   -0.17044    0.15489
 36 N     0.34890    0.56116   -0.15674
 37 O    -0.20758   -0.48780    1.38614
 38 C     0.69286    1.27084   -1.16913
 39 N     0.59169    0.72237   -0.16409

System 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      2.868217    2.895280   17.971935    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158341    1.622581   19.900027    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495238    2.228927   18.942693    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125617    0.577572   17.441723    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.37   +inf  -145.754947    4      1      
iter:   2  11:47:23  -3.38  -2.85  -145.739292    3      1      
iter:   3  11:48:59  -3.98  -2.92  -145.721821    3      1      
iter:   4  11:50:35  -3.19  -3.01  -145.691635    4      1      
iter:   5  11:52:11  -3.99  -3.21  -145.691433    2      1      
iter:   6  11:53:47  -4.81  -3.21  -145.688220    3      1      
iter:   7  11:55:23  -3.98  -3.32  -145.684188    3      1      
iter:   8  11:56:59  -4.30  -3.51  -145.684435    3      1      
iter:   9  11:58:35  -4.52  -3.62  -145.685027    2      1      
iter:  10  12:00:10  -4.48  -3.74  -145.682724    3      1      
iter:  11  12:01:47  -4.84  -3.88  -145.682827    2      1      
iter:  12  12:03:22  -5.33  -3.93  -145.682804    2      1      
iter:  13  12:04:58  -5.58  -3.98  -145.682797    2      1      
iter:  14  12:06:34  -5.70  -3.97  -145.682743    2      1      
iter:  15  12:08:10  -6.04  -4.16  -145.682798    2      1      
iter:  16  12:09:46  -6.83  -4.23  -145.682792    2      1      
iter:  17  12:11:23  -6.49  -4.24  -145.682725    2      1      
iter:  18  12:12:59  -6.12  -4.37  -145.682714    2      1      
iter:  19  12:14:33  -6.23  -4.38  -145.682713    2      1      
iter:  20  12:16:06  -6.77  -4.43  -145.682708    2      1      
iter:  21  12:17:40  -6.43  -4.50  -145.682700    2      1      
iter:  22  12:19:14  -7.28  -4.82  -145.682696    2      1      
iter:  23  12:20:48  -7.71  -4.86  -145.682695    1      1      

Converged after 23 iterations.

Dipole moment: (-0.121400, -5.505801, -0.533411) |e|*Ang

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

Kinetic:       -458.251604
Potential:     +337.142789
External:        +0.000000
XC:             -31.254378
Entropy (-ST):   -0.367052
Local:           +6.864024
--------------------------
Free energy:   -145.866221
Extrapolated:  -145.682695

Fermi level: -5.21647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75978    0.22126
  0   207     -5.64211    0.21912
  0   208     -5.52651    0.21265
  0   209     -5.35141    0.17645

  1   206     -5.53844    0.42736
  1   207     -5.29678    0.30695
  1   208     -5.16815    0.16955
  1   209     -5.01288    0.05133



Forces in eV/Ang:
  0 Cu    0.01353    0.00635    0.08076
  1 Cu   -0.00874   -0.03600   -0.16711
  2 Cu    0.00086    0.00081    0.02434
  3 Cu   -0.12515   -0.04698   -0.08096
  4 Cu   -0.06119    0.08561   -0.01672
  5 Cu    0.04995   -0.06529   -0.11454
  6 Cu    0.00151   -0.00271   -0.00324
  7 Cu   -0.01069    0.01455   -0.01087
  8 Cu    0.05958   -0.08690    0.00562
  9 Cu   -0.12920    0.09428   -0.07842
 10 Cu    0.01015    0.01282   -0.01157
 11 Cu   -0.01530   -0.00710    0.02369
 12 Cu    0.07859   -0.00400    0.02555
 13 Cu   -0.00156    0.11504    0.01443
 14 Cu   -0.00375   -0.00680    0.00039
 15 Cu    0.20467   -0.14231   -0.19115
 16 Cu    0.03874    0.05613    0.03755
 17 Cu    0.03877   -0.01468    0.05699
 18 Cu    0.00047   -0.00576    0.00476
 19 Cu   -0.01320   -0.12984    0.02324
 20 Cu    0.00654    0.01344    0.05075
 21 Cu    0.09944    0.06043   -0.08166
 22 Cu    0.00268    0.00342    0.00684
 23 Cu    0.00934   -0.00679    0.01357
 24 Cu   -0.09010   -0.01117    0.01361
 25 Cu    0.01859   -0.02982   -0.03600
 26 Cu    0.00936   -0.01151   -0.00402
 27 Cu   -0.01077   -0.00744    0.00683
 28 Cu    0.02528   -0.00286    0.06629
 29 Cu   -0.04865   -0.00567   -0.01320
 30 Cu   -0.00356   -0.00477    0.02467
 31 Cu   -0.05050    0.07626    0.00260
 32 Cu   -0.06092   -0.05820    0.06021
 33 Cu    0.00180    0.07713   -0.11952
 34 Cu   -0.00797    0.00694   -0.02063
 35 Cu   -0.01293   -0.14897    0.13777
 36 N     0.26465    0.51123    0.04585
 37 O     0.24147    0.34054    0.04895
 38 C     0.27183    0.48456    0.05462
 39 N    -0.17075    0.50344   -0.15173

System 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      2.868190    2.895114   17.971443    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158197    1.622511   19.900180    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495164    2.229073   18.942620    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126337    0.577878   17.441380    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:24:59  -5.53   +inf  -145.682659    2      1      
iter:   2  12:26:36  -6.50  -4.49  -145.682669    2      1      
iter:   3  12:28:12  -7.09  -4.53  -145.682669    2      1      
iter:   4  12:29:47  -6.40  -4.59  -145.682634    2      1      
iter:   5  12:31:21  -6.87  -4.84  -145.682629    2      1      
iter:   6  12:32:56  -7.67  -4.98  -145.682625    2      1      

Converged after 6 iterations.

Dipole moment: (-0.123297, -5.502726, -0.532775) |e|*Ang

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

Kinetic:       -458.328402
Potential:     +337.205437
External:        +0.000000
XC:             -31.245455
Entropy (-ST):   -0.367055
Local:           +6.869322
--------------------------
Free energy:   -145.866153
Extrapolated:  -145.682625

Fermi level: -5.21576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75892    0.22125
  0   207     -5.64136    0.21912
  0   208     -5.52589    0.21265
  0   209     -5.35070    0.17645

  1   206     -5.53776    0.42737
  1   207     -5.29612    0.30699
  1   208     -5.16736    0.16946
  1   209     -5.01218    0.05133



Forces in eV/Ang:
  0 Cu    0.01356    0.00631    0.08053
  1 Cu   -0.00846   -0.03580   -0.16595
  2 Cu    0.00088    0.00158    0.02380
  3 Cu   -0.12314   -0.04670   -0.07850
  4 Cu   -0.06129    0.08565   -0.01698
  5 Cu    0.05021   -0.06537   -0.11362
  6 Cu    0.00231   -0.00212   -0.00266
  7 Cu   -0.01031    0.01272   -0.01165
  8 Cu    0.05949   -0.08698    0.00536
  9 Cu   -0.12916    0.09458   -0.07751
 10 Cu    0.01104    0.01262   -0.01183
 11 Cu   -0.01820   -0.00595    0.02325
 12 Cu    0.07851   -0.00395    0.02536
 13 Cu   -0.00180    0.11503    0.01595
 14 Cu   -0.00254   -0.00655   -0.00320
 15 Cu    0.20335   -0.14515   -0.19442
 16 Cu    0.03873    0.05610    0.03730
 17 Cu    0.03868   -0.01500    0.05820
 18 Cu   -0.00022   -0.00634    0.00443
 19 Cu   -0.01502   -0.13013    0.02272
 20 Cu    0.00657    0.01338    0.05036
 21 Cu    0.09936    0.06044   -0.08102
 22 Cu    0.00215    0.00359    0.00702
 23 Cu    0.00976   -0.00714    0.00948
 24 Cu   -0.09002   -0.01115    0.01340
 25 Cu    0.01859   -0.02987   -0.03583
 26 Cu    0.00822   -0.01184   -0.00419
 27 Cu   -0.00576   -0.00827    0.00482
 28 Cu    0.02541   -0.00280    0.06588
 29 Cu   -0.04886   -0.00577   -0.01238
 30 Cu   -0.00387   -0.00591    0.02498
 31 Cu   -0.04773    0.07980   -0.00106
 32 Cu   -0.06088   -0.05815    0.05999
 33 Cu    0.00181    0.07717   -0.11941
 34 Cu   -0.00835    0.00737   -0.02056
 35 Cu   -0.01002   -0.14613    0.13689
 36 N     0.25579    0.50638    0.07403
 37 O     0.24302    0.35164    0.04506
 38 C     0.26982    0.48847    0.05364
 39 N    -0.17470    0.49984   -0.13674

System 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      2.867932    2.894589   17.970039    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157645    1.622456   19.900531    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494884    2.229470   18.942224    ( 0.0000,  0.0000,  0.0000)
  39 N      1.128492    0.578937   17.440390    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.69   +inf  -145.682407    3      1      
iter:   2  12:41:30  -5.65  -4.17  -145.682404    2      1      
iter:   3  12:43:07  -6.25  -4.20  -145.682358    2      1      
iter:   4  12:44:43  -5.84  -4.30  -145.682192    3      1      
iter:   5  12:46:19  -6.63  -4.51  -145.682190    2      1      
iter:   6  12:47:55  -6.92  -4.51  -145.682187    2      1      
iter:   7  12:49:32  -6.33  -4.47  -145.682172    2      1      
iter:   8  12:51:08  -6.90  -4.77  -145.682180    2      1      
iter:   9  12:52:44  -7.05  -4.87  -145.682187    2      1      
iter:  10  12:54:17  -7.37  -4.94  -145.682175    2      1      
iter:  11  12:55:49  -7.22  -5.04  -145.682169    2      1      
iter:  12  12:57:21  -7.29  -5.12  -145.682171    2      1      
iter:  13  12:58:53  -8.05  -5.24  -145.682171    2      1      

Converged after 13 iterations.

Dipole moment: (-0.129099, -5.491563, -0.533366) |e|*Ang

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

Kinetic:       -458.403133
Potential:     +337.262705
External:        +0.000000
XC:             -31.228655
Entropy (-ST):   -0.367132
Local:           +6.870479
--------------------------
Free energy:   -145.865737
Extrapolated:  -145.682171

Fermi level: -5.21640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75909    0.22125
  0   207     -5.64188    0.21911
  0   208     -5.52666    0.21267
  0   209     -5.35141    0.17648

  1   206     -5.53847    0.42738
  1   207     -5.29680    0.30704
  1   208     -5.16775    0.16921
  1   209     -5.01295    0.05139



Forces in eV/Ang:
  0 Cu    0.01346    0.00624    0.08078
  1 Cu   -0.00863   -0.03589   -0.16623
  2 Cu    0.00000    0.00147    0.02437
  3 Cu   -0.10937   -0.03963   -0.06545
  4 Cu   -0.06129    0.08572   -0.01674
  5 Cu    0.05003   -0.06522   -0.11387
  6 Cu    0.00198   -0.00243   -0.00244
  7 Cu   -0.01030    0.01239   -0.01193
  8 Cu    0.05955   -0.08699    0.00564
  9 Cu   -0.12909    0.09440   -0.07783
 10 Cu    0.01021    0.01186   -0.01180
 11 Cu   -0.01827   -0.00624    0.02295
 12 Cu    0.07859   -0.00394    0.02551
 13 Cu   -0.00160    0.11489    0.01545
 14 Cu   -0.00252   -0.00647   -0.00318
 15 Cu    0.22209   -0.15500   -0.20686
 16 Cu    0.03879    0.05616    0.03749
 17 Cu    0.03869   -0.01477    0.05789
 18 Cu   -0.00037   -0.00566    0.00487
 19 Cu   -0.01877   -0.12032    0.01453
 20 Cu    0.00653    0.01337    0.05067
 21 Cu    0.09930    0.06048   -0.08102
 22 Cu    0.00301    0.00306    0.00757
 23 Cu    0.01001   -0.00695    0.00949
 24 Cu   -0.09000   -0.01119    0.01378
 25 Cu    0.01850   -0.02984   -0.03555
 26 Cu    0.00890   -0.01165   -0.00368
 27 Cu   -0.00518   -0.00825    0.00494
 28 Cu    0.02533   -0.00285    0.06616
 29 Cu   -0.04868   -0.00565   -0.01254
 30 Cu   -0.00343   -0.00534    0.02508
 31 Cu   -0.04158    0.07776   -0.00623
 32 Cu   -0.06090   -0.05809    0.06039
 33 Cu    0.00178    0.07708   -0.11928
 34 Cu   -0.00790    0.00753   -0.01989
 35 Cu   -0.00992   -0.14383    0.13607
 36 N     0.24458    0.50577    0.12230
 37 O     0.27197    0.39782   -0.02985
 38 C     0.25731    0.45409    0.09935
 39 N    -0.25091    0.46688   -0.11129

System 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      2.868065    2.894969   17.971035    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158035    1.622529   19.900222    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495063    2.229186   18.942486    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126820    0.578167   17.441163    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.90   +inf  -145.682678    3      1      
iter:   2  13:04:23  -5.90  -4.18  -145.682612    2      1      
iter:   3  13:05:59  -6.48  -4.23  -145.682550    2      1      
iter:   4  13:07:35  -5.93  -4.33  -145.682539    3      1      
iter:   5  13:09:11  -6.51  -4.50  -145.682542    2      1      
iter:   6  13:10:48  -7.04  -4.54  -145.682526    2      1      
iter:   7  13:12:24  -6.70  -4.78  -145.682538    2      1      
iter:   8  13:14:00  -6.73  -4.87  -145.682539    2      1      
iter:   9  13:15:34  -7.52  -5.04  -145.682537    2      1      

Converged after 9 iterations.

Dipole moment: (-0.124896, -5.499154, -0.533536) |e|*Ang

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

Kinetic:       -458.369090
Potential:     +337.227383
External:        +0.000000
XC:             -31.239370
Entropy (-ST):   -0.367071
Local:           +6.882076
--------------------------
Free energy:   -145.866073
Extrapolated:  -145.682537

Fermi level: -5.21655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75969    0.22125
  0   207     -5.64198    0.21911
  0   208     -5.52682    0.21267
  0   209     -5.35148    0.17645

  1   206     -5.53854    0.42737
  1   207     -5.29695    0.30704
  1   208     -5.16811    0.16943
  1   209     -5.01295    0.05132



Forces in eV/Ang:
  0 Cu    0.01328    0.00632    0.08017
  1 Cu   -0.00889   -0.03589   -0.16628
  2 Cu    0.00206    0.00150    0.02445
  3 Cu   -0.11999   -0.04500   -0.07871
  4 Cu   -0.06118    0.08528   -0.01729
  5 Cu    0.05027   -0.06574   -0.11403
  6 Cu    0.00196   -0.00240   -0.00236
  7 Cu   -0.01036    0.01378   -0.01268
  8 Cu    0.05925   -0.08686    0.00507
  9 Cu   -0.12937    0.09469   -0.07791
 10 Cu    0.01123    0.01356   -0.01116
 11 Cu   -0.01668   -0.00631    0.02211
 12 Cu    0.07841   -0.00394    0.02504
 13 Cu   -0.00148    0.11512    0.01547
 14 Cu   -0.00303   -0.00634    0.00034
 15 Cu    0.20964   -0.14501   -0.19827
 16 Cu    0.03857    0.05604    0.03693
 17 Cu    0.03875   -0.01471    0.05788
 18 Cu    0.00085   -0.00687    0.00574
 19 Cu   -0.01327   -0.12707    0.01919
 20 Cu    0.00665    0.01336    0.05017
 21 Cu    0.09994    0.06062   -0.08148
 22 Cu    0.00209    0.00438    0.00817
 23 Cu    0.00952   -0.00672    0.00992
 24 Cu   -0.08964   -0.01109    0.01308
 25 Cu    0.01871   -0.03013   -0.03612
 26 Cu    0.00759   -0.01175   -0.00342
 27 Cu   -0.01021   -0.00756    0.00422
 28 Cu    0.02546   -0.00279    0.06579
 29 Cu   -0.04899   -0.00596   -0.01285
 30 Cu   -0.00459   -0.00636    0.02564
 31 Cu   -0.04870    0.07689   -0.00221
 32 Cu   -0.06074   -0.05792    0.05965
 33 Cu    0.00141    0.07738   -0.11958
 34 Cu   -0.00886    0.00660   -0.02151
 35 Cu   -0.01177   -0.14853    0.13687
 36 N     0.25430    0.50326    0.09216
 37 O     0.25956    0.36843    0.00629
 38 C     0.26507    0.46523    0.07621
 39 N    -0.21372    0.48565   -0.12601

System 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      2.868403    2.895576   17.972683    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158860    1.622569   19.899672    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495491    2.228577   18.942816    ( 0.0000,  0.0000,  0.0000)
  39 N      1.124078    0.576999   17.442463    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:19:37  -4.34   +inf  -145.683773    3      1      
iter:   2  13:21:13  -5.38  -3.89  -145.683426    2      1      
iter:   3  13:22:49  -5.70  -3.95  -145.682989    2      1      
iter:   4  13:24:26  -4.91  -4.07  -145.682879    3      1      
iter:   5  13:26:02  -5.71  -4.30  -145.682898    2      1      
iter:   6  13:27:38  -6.14  -4.30  -145.682795    2      1      
iter:   7  13:29:11  -6.09  -4.53  -145.682798    2      1      
iter:   8  13:30:47  -6.31  -4.59  -145.682783    2      1      
iter:   9  13:32:23  -6.76  -4.77  -145.682785    2      1      
iter:  10  13:33:57  -6.82  -4.80  -145.682769    2      1      
iter:  11  13:35:31  -6.79  -4.96  -145.682768    2      1      
iter:  12  13:37:05  -7.36  -5.04  -145.682773    2      1      
iter:  13  13:38:37  -8.18  -5.07  -145.682775    2      1      

Converged after 13 iterations.

Dipole moment: (-0.118421, -5.511799, -0.533246) |e|*Ang

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

Kinetic:       -458.238653
Potential:     +337.120086
External:        +0.000000
XC:             -31.263528
Entropy (-ST):   -0.367008
Local:           +6.882824
--------------------------
Free energy:   -145.866279
Extrapolated:  -145.682775

Fermi level: -5.21628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75985    0.22126
  0   207     -5.64204    0.21912
  0   208     -5.52619    0.21263
  0   209     -5.35109    0.17640

  1   206     -5.53818    0.42735
  1   207     -5.29656    0.30692
  1   208     -5.16814    0.16974
  1   209     -5.01261    0.05129



Forces in eV/Ang:
  0 Cu    0.01356    0.00642    0.08043
  1 Cu   -0.00859   -0.03584   -0.16680
  2 Cu    0.00157    0.00115    0.02505
  3 Cu   -0.13499   -0.05246   -0.09154
  4 Cu   -0.06115    0.08554   -0.01716
  5 Cu    0.05019   -0.06540   -0.11414
  6 Cu    0.00177   -0.00234   -0.00256
  7 Cu   -0.00976    0.01384   -0.01184
  8 Cu    0.05957   -0.08685    0.00519
  9 Cu   -0.12911    0.09455   -0.07797
 10 Cu    0.01092    0.01341   -0.01088
 11 Cu   -0.01603   -0.00588    0.02292
 12 Cu    0.07850   -0.00391    0.02500
 13 Cu   -0.00163    0.11503    0.01483
 14 Cu   -0.00314   -0.00654    0.00017
 15 Cu    0.18846   -0.13584   -0.18417
 16 Cu    0.03879    0.05608    0.03699
 17 Cu    0.03876   -0.01479    0.05726
 18 Cu    0.00054   -0.00650    0.00570
 19 Cu   -0.01178   -0.13637    0.02712
 20 Cu    0.00655    0.01340    0.05023
 21 Cu    0.09940    0.06040   -0.08177
 22 Cu    0.00216    0.00402    0.00818
 23 Cu    0.00912   -0.00676    0.01101
 24 Cu   -0.09003   -0.01112    0.01317
 25 Cu    0.01855   -0.02980   -0.03610
 26 Cu    0.00800   -0.01162   -0.00334
 27 Cu   -0.01014   -0.00778    0.00488
 28 Cu    0.02517   -0.00292    0.06582
 29 Cu   -0.04884   -0.00584   -0.01312
 30 Cu   -0.00414   -0.00603    0.02559
 31 Cu   -0.05356    0.07912    0.00385
 32 Cu   -0.06091   -0.05826    0.05977
 33 Cu    0.00174    0.07705   -0.11980
 34 Cu   -0.00871    0.00668   -0.02175
 35 Cu   -0.01194   -0.15010    0.13852
 36 N     0.27118    0.50963    0.03616
 37 O     0.22609    0.31265    0.09387
 38 C     0.28136    0.50528    0.02410
 39 N    -0.12923    0.51927   -0.16140

System 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      2.868190    2.895151   17.971518    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158275    1.622544   19.900016    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495198    2.228999   18.942560    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125970    0.577832   17.441572    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:34  -4.80   +inf  -145.682881    3      1      
iter:   2  13:44:09  -5.76  -4.16  -145.682877    2      1      
iter:   3  13:45:45  -6.32  -4.20  -145.682830    2      1      
iter:   4  13:47:21  -6.04  -4.34  -145.682677    3      1      
iter:   5  13:48:57  -6.68  -4.52  -145.682668    2      1      
iter:   6  13:50:33  -7.32  -4.52  -145.682681    2      1      
iter:   7  13:52:09  -6.67  -4.68  -145.682662    2      1      
iter:   8  13:53:45  -6.86  -4.79  -145.682681    2      1      
iter:   9  13:55:21  -7.16  -4.95  -145.682686    2      1      
iter:  10  13:56:55  -7.78  -5.02  -145.682672    2      1      

Converged after 10 iterations.

Dipole moment: (-0.123085, -5.503328, -0.533017) |e|*Ang

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

Kinetic:       -458.171356
Potential:     +337.065805
External:        +0.000000
XC:             -31.262415
Entropy (-ST):   -0.367046
Local:           +6.868817
--------------------------
Free energy:   -145.866195
Extrapolated:  -145.682672

Fermi level: -5.21610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75922    0.22125
  0   207     -5.64165    0.21911
  0   208     -5.52628    0.21266
  0   209     -5.35107    0.17647

  1   206     -5.53810    0.42737
  1   207     -5.29643    0.30697
  1   208     -5.16770    0.16947
  1   209     -5.01250    0.05133



Forces in eV/Ang:
  0 Cu    0.01353    0.00631    0.08066
  1 Cu   -0.00883   -0.03605   -0.16627
  2 Cu    0.00083    0.00079    0.02348
  3 Cu   -0.12288   -0.04684   -0.07759
  4 Cu   -0.06120    0.08569   -0.01691
  5 Cu    0.04997   -0.06541   -0.11415
  6 Cu    0.00184   -0.00234   -0.00333
  7 Cu   -0.00985    0.01189   -0.01175
  8 Cu    0.05961   -0.08693    0.00542
  9 Cu   -0.12932    0.09440   -0.07798
 10 Cu    0.01014    0.01271   -0.01225
 11 Cu   -0.01913   -0.00543    0.02314
 12 Cu    0.07846   -0.00407    0.02541
 13 Cu   -0.00159    0.11492    0.01531
 14 Cu   -0.00291   -0.00660   -0.00322
 15 Cu    0.20102   -0.14465   -0.19304
 16 Cu    0.03860    0.05606    0.03732
 17 Cu    0.03873   -0.01474    0.05768
 18 Cu    0.00037   -0.00637    0.00407
 19 Cu   -0.01634   -0.13051    0.02268
 20 Cu    0.00644    0.01337    0.05040
 21 Cu    0.09952    0.06055   -0.08133
 22 Cu    0.00224    0.00388    0.00666
 23 Cu    0.01021   -0.00706    0.00943
 24 Cu   -0.08995   -0.01121    0.01345
 25 Cu    0.01873   -0.02996   -0.03601
 26 Cu    0.00861   -0.01192   -0.00467
 27 Cu   -0.00615   -0.00789    0.00472
 28 Cu    0.02546   -0.00280    0.06587
 29 Cu   -0.04861   -0.00561   -0.01283
 30 Cu   -0.00395   -0.00517    0.02451
 31 Cu   -0.04753    0.07941   -0.00074
 32 Cu   -0.06087   -0.05803    0.06005
 33 Cu    0.00181    0.07733   -0.11951
 34 Cu   -0.00750    0.00739   -0.02107
 35 Cu   -0.00962   -0.14598    0.13738
 36 N     0.25900    0.51030    0.07225
 37 O     0.24289    0.34952    0.04953
 38 C     0.27512    0.49494    0.05037
 39 N    -0.17970    0.49704   -0.13501

System 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      2.868083    2.895031   17.971133    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157965    1.622585   19.900163    ( 0.0000,  0.0000,  0.0000)
  38 C      2.495032    2.229224   18.942487    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126610    0.578066   17.441346    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:00:58  -5.43   +inf  -145.682601    2      1      
iter:   2  14:02:33  -6.46  -4.29  -145.682577    2      1      
iter:   3  14:04:09  -6.47  -4.40  -145.682570    2      1      
iter:   4  14:05:45  -7.28  -4.68  -145.682581    2      1      
iter:   5  14:07:21  -6.66  -4.68  -145.682583    2      1      
iter:   6  14:08:58  -6.82  -4.79  -145.682578    2      1      
iter:   7  14:10:33  -7.59  -5.15  -145.682565    2      1      

Converged after 7 iterations.

Dipole moment: (-0.124292, -5.500867, -0.533079) |e|*Ang

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

Kinetic:       -458.317603
Potential:     +337.192188
External:        +0.000000
XC:             -31.244353
Entropy (-ST):   -0.367061
Local:           +6.870734
--------------------------
Free energy:   -145.866095
Extrapolated:  -145.682565

Fermi level: -5.21613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75920    0.22125
  0   207     -5.64168    0.21911
  0   208     -5.52630    0.21266
  0   209     -5.35113    0.17647

  1   206     -5.53815    0.42737
  1   207     -5.29650    0.30700
  1   208     -5.16768    0.16941
  1   209     -5.01257    0.05134



Forces in eV/Ang:
  0 Cu    0.01349    0.00630    0.08032
  1 Cu   -0.00890   -0.03605   -0.16660
  2 Cu    0.00050    0.00078    0.02423
  3 Cu   -0.12010   -0.04499   -0.07601
  4 Cu   -0.06123    0.08571   -0.01732
  5 Cu    0.04993   -0.06535   -0.11429
  6 Cu    0.00175   -0.00251   -0.00288
  7 Cu   -0.01048    0.01271   -0.01062
  8 Cu    0.05964   -0.08695    0.00505
  9 Cu   -0.12926    0.09433   -0.07817
 10 Cu    0.00991    0.01261   -0.01158
 11 Cu   -0.01769   -0.00605    0.02390
 12 Cu    0.07855   -0.00410    0.02496
 13 Cu   -0.00147    0.11489    0.01497
 14 Cu   -0.00305   -0.00664   -0.00187
 15 Cu    0.20696   -0.14563   -0.19440
 16 Cu    0.03860    0.05615    0.03694
 17 Cu    0.03870   -0.01464    0.05744
 18 Cu    0.00024   -0.00589    0.00464
 19 Cu   -0.01511   -0.12832    0.02214
 20 Cu    0.00647    0.01340    0.05003
 21 Cu    0.09952    0.06052   -0.08150
 22 Cu    0.00270    0.00353    0.00705
 23 Cu    0.00983   -0.00690    0.01178
 24 Cu   -0.08999   -0.01123    0.01309
 25 Cu    0.01868   -0.02993   -0.03598
 26 Cu    0.00903   -0.01186   -0.00386
 27 Cu   -0.00673   -0.00783    0.00656
 28 Cu    0.02546   -0.00282    0.06559
 29 Cu   -0.04856   -0.00563   -0.01294
 30 Cu   -0.00375   -0.00500    0.02504
 31 Cu   -0.04702    0.07775   -0.00051
 32 Cu   -0.06093   -0.05805    0.05969
 33 Cu    0.00175    0.07728   -0.11950
 34 Cu   -0.00772    0.00737   -0.02041
 35 Cu   -0.01084   -0.14589    0.13747
 36 N     0.25144    0.50645    0.08346
 37 O     0.24708    0.36228    0.02889
 38 C     0.26458    0.47995    0.06460
 39 N    -0.19120    0.49185   -0.13332

System 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      2.867956    2.894931   17.970825    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157759    1.622675   19.900171    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494901    2.229354   18.942378    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126924    0.578237   17.441227    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:16:10  -5.84   +inf  -145.682456    2      1      
iter:   2  14:17:45  -6.89  -4.70  -145.682460    2      1      
iter:   3  14:19:21  -7.27  -4.77  -145.682467    2      1      
iter:   4  14:20:56  -6.84  -4.89  -145.682477    2      1      
iter:   5  14:22:31  -6.85  -5.16  -145.682488    2      1      
iter:   6  14:24:06  -7.91  -5.37  -145.682482    2      1      

Converged after 6 iterations.

Dipole moment: (-0.125156, -5.498904, -0.533249) |e|*Ang

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

Kinetic:       -458.318132
Potential:     +337.189616
External:        +0.000000
XC:             -31.243866
Entropy (-ST):   -0.367065
Local:           +6.873432
--------------------------
Free energy:   -145.866015
Extrapolated:  -145.682482

Fermi level: -5.21624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75922    0.22125
  0   207     -5.64173    0.21911
  0   208     -5.52644    0.21266
  0   209     -5.35123    0.17647

  1   206     -5.53826    0.42737
  1   207     -5.29662    0.30702
  1   208     -5.16776    0.16938
  1   209     -5.01267    0.05134



Forces in eV/Ang:
  0 Cu    0.01348    0.00630    0.08054
  1 Cu   -0.00882   -0.03599   -0.16629
  2 Cu    0.00069    0.00104    0.02426
  3 Cu   -0.11757   -0.04380   -0.07398
  4 Cu   -0.06123    0.08568   -0.01703
  5 Cu    0.05000   -0.06537   -0.11399
  6 Cu    0.00183   -0.00239   -0.00276
  7 Cu   -0.01010    0.01239   -0.01194
  8 Cu    0.05960   -0.08695    0.00534
  9 Cu   -0.12924    0.09442   -0.07786
 10 Cu    0.01018    0.01258   -0.01162
 11 Cu   -0.01817   -0.00582    0.02274
 12 Cu    0.07852   -0.00404    0.02525
 13 Cu   -0.00152    0.11489    0.01535
 14 Cu   -0.00288   -0.00663   -0.00240
 15 Cu    0.20874   -0.14753   -0.19752
 16 Cu    0.03864    0.05611    0.03720
 17 Cu    0.03871   -0.01470    0.05776
 18 Cu    0.00012   -0.00601    0.00467
 19 Cu   -0.01603   -0.12709    0.02032
 20 Cu    0.00646    0.01337    0.05034
 21 Cu    0.09950    0.06052   -0.08125
 22 Cu    0.00257    0.00358    0.00735
 23 Cu    0.00976   -0.00682    0.00970
 24 Cu   -0.08995   -0.01119    0.01339
 25 Cu    0.01867   -0.02993   -0.03579
 26 Cu    0.00870   -0.01181   -0.00389
 27 Cu   -0.00638   -0.00802    0.00484
 28 Cu    0.02541   -0.00283    0.06588
 29 Cu   -0.04863   -0.00567   -0.01271
 30 Cu   -0.00376   -0.00526    0.02503
 31 Cu   -0.04613    0.07827   -0.00238
 32 Cu   -0.06088   -0.05805    0.05999
 33 Cu    0.00175    0.07724   -0.11938
 34 Cu   -0.00785    0.00728   -0.02052
 35 Cu   -0.01027   -0.14573    0.13688
 36 N     0.25102    0.50678    0.08959
 37 O     0.25531    0.37107    0.01232
 38 C     0.26188    0.47068    0.07410
 39 N    -0.20871    0.48631   -0.12749

System 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      2.867905    2.894915   17.970760    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157717    1.622731   19.900104    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494841    2.229363   18.942314    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126837    0.578255   17.441255    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:28:04  -6.56   +inf  -145.682404    2      1      
iter:   2  14:29:40  -7.70  -4.91  -145.682428    2      1      
iter:   3  14:31:17  -7.97  -5.09  -145.682445    2      1      

Converged after 3 iterations.

Dipole moment: (-0.125185, -5.498281, -0.534032) |e|*Ang

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

Kinetic:       -458.312796
Potential:     +337.182797
External:        +0.000000
XC:             -31.245295
Entropy (-ST):   -0.367125
Local:           +6.876411
--------------------------
Free energy:   -145.866008
Extrapolated:  -145.682445

Fermi level: -5.21701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76001    0.22125
  0   207     -5.64244    0.21911
  0   208     -5.52710    0.21265
  0   209     -5.35173    0.17637

  1   206     -5.53893    0.42736
  1   207     -5.29737    0.30700
  1   208     -5.16864    0.16950
  1   209     -5.01345    0.05134



Forces in eV/Ang:
  0 Cu    0.01357    0.00632    0.08082
  1 Cu   -0.00805   -0.03553   -0.16655
  2 Cu    0.00097    0.00249    0.02388
  3 Cu   -0.12043   -0.04434   -0.07280
  4 Cu   -0.06135    0.08542   -0.01647
  5 Cu    0.05053   -0.06527   -0.11400
  6 Cu    0.00237   -0.00228   -0.00242
  7 Cu   -0.01001    0.01376   -0.00918
  8 Cu    0.05921   -0.08694    0.00581
  9 Cu   -0.12894    0.09474   -0.07799
 10 Cu    0.01158    0.01237   -0.01221
 11 Cu   -0.01669   -0.00711    0.02516
 12 Cu    0.07854   -0.00357    0.02591
 13 Cu   -0.00198    0.11519    0.01527
 14 Cu   -0.00240   -0.00610   -0.00263
 15 Cu    0.21136   -0.14849   -0.19662
 16 Cu    0.03905    0.05605    0.03791
 17 Cu    0.03871   -0.01516    0.05763
 18 Cu   -0.00033   -0.00645    0.00488
 19 Cu   -0.01740   -0.12481    0.02081
 20 Cu    0.00684    0.01341    0.05102
 21 Cu    0.09922    0.06031   -0.08146
 22 Cu    0.00228    0.00335    0.00774
 23 Cu    0.00958   -0.00753    0.01248
 24 Cu   -0.09008   -0.01107    0.01380
 25 Cu    0.01831   -0.02978   -0.03637
 26 Cu    0.00798   -0.01138   -0.00414
 27 Cu   -0.00820   -0.00797    0.00732
 28 Cu    0.02513   -0.00295    0.06658
 29 Cu   -0.04920   -0.00595   -0.01280
 30 Cu   -0.00384   -0.00645    0.02480
 31 Cu   -0.04461    0.07776   -0.00197
 32 Cu   -0.06089   -0.05829    0.06052
 33 Cu    0.00170    0.07681   -0.11992
 34 Cu   -0.00903    0.00680   -0.02116
 35 Cu   -0.01155   -0.14601    0.13840
 36 N     0.25175    0.50598    0.09064
 37 O     0.25946    0.37144    0.00722
 38 C     0.26257    0.46771    0.07669
 39 N    -0.21779    0.48564   -0.12028

System 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      2.867777    2.895101   17.970984    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157864    1.623044   19.899384    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494655    2.229087   18.942045    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125075    0.577907   17.441958    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -4.86   +inf  -145.683062    3      1      
iter:   2  14:44:27  -5.92  -4.19  -145.682873    2      1      
iter:   3  14:46:03  -6.44  -4.26  -145.682739    2      1      
iter:   4  14:47:40  -5.44  -4.33  -145.682553    2      1      
iter:   5  14:49:16  -6.10  -4.51  -145.682544    2      1      
iter:   6  14:50:52  -6.74  -4.58  -145.682545    2      1      
iter:   7  14:52:27  -6.84  -4.80  -145.682558    2      1      
iter:   8  14:54:02  -6.52  -4.89  -145.682591    2      1      
iter:   9  14:55:37  -7.26  -4.89  -145.682591    2      1      
iter:  10  14:57:12  -6.99  -4.94  -145.682558    2      1      
iter:  11  14:58:45  -7.21  -5.13  -145.682552    2      1      
iter:  12  15:00:17  -7.86  -5.22  -145.682549    2      1      

Converged after 12 iterations.

Dipole moment: (-0.123269, -5.502555, -0.532694) |e|*Ang

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

Kinetic:       -458.256756
Potential:     +337.136624
External:        +0.000000
XC:             -31.259024
Entropy (-ST):   -0.367037
Local:           +6.880126
--------------------------
Free energy:   -145.866068
Extrapolated:  -145.682549

Fermi level: -5.21565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75891    0.22125
  0   207     -5.64121    0.21911
  0   208     -5.52566    0.21264
  0   209     -5.35046    0.17640

  1   206     -5.53754    0.42735
  1   207     -5.29598    0.30697
  1   208     -5.16745    0.16968
  1   209     -5.01197    0.05128



Forces in eV/Ang:
  0 Cu    0.01360    0.00637    0.08034
  1 Cu   -0.00844   -0.03578   -0.16661
  2 Cu    0.00130    0.00173    0.02459
  3 Cu   -0.12826   -0.04993   -0.08389
  4 Cu   -0.06123    0.08562   -0.01712
  5 Cu    0.05020   -0.06529   -0.11404
  6 Cu    0.00200   -0.00235   -0.00248
  7 Cu   -0.01025    0.01380   -0.01102
  8 Cu    0.05957   -0.08690    0.00525
  9 Cu   -0.12903    0.09448   -0.07797
 10 Cu    0.01108    0.01288   -0.01122
 11 Cu   -0.01633   -0.00614    0.02376
 12 Cu    0.07857   -0.00385    0.02509
 13 Cu   -0.00174    0.11504    0.01501
 14 Cu   -0.00292   -0.00650   -0.00135
 15 Cu    0.19547   -0.14109   -0.18822
 16 Cu    0.03887    0.05610    0.03707
 17 Cu    0.03873   -0.01488    0.05750
 18 Cu    0.00008   -0.00635    0.00505
 19 Cu   -0.01509   -0.13031    0.02156
 20 Cu    0.00657    0.01340    0.05030
 21 Cu    0.09924    0.06035   -0.08159
 22 Cu    0.00222    0.00371    0.00794
 23 Cu    0.00892   -0.00662    0.01115
 24 Cu   -0.09015   -0.01111    0.01316
 25 Cu    0.01848   -0.02973   -0.03606
 26 Cu    0.00808   -0.01150   -0.00364
 27 Cu   -0.00913   -0.00789    0.00584
 28 Cu    0.02517   -0.00295    0.06585
 29 Cu   -0.04885   -0.00580   -0.01292
 30 Cu   -0.00387   -0.00591    0.02511
 31 Cu   -0.04740    0.07744   -0.00063
 32 Cu   -0.06093   -0.05830    0.05981
 33 Cu    0.00181    0.07696   -0.11971
 34 Cu   -0.00872    0.00669   -0.02142
 35 Cu   -0.01151   -0.14667    0.13759
 36 N     0.25924    0.50681    0.07516
 37 O     0.24336    0.33728    0.06180
 38 C     0.27618    0.49325    0.03819
 39 N    -0.16380    0.49911   -0.14693

System 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      2.867897    2.895055   17.970958    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157840    1.622834   19.899801    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494740    2.229171   18.942207    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125998    0.578083   17.441618    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:14  -5.48   +inf  -145.682615    3      1      
iter:   2  15:05:47  -6.49  -4.30  -145.682640    2      1      
iter:   3  15:07:21  -7.07  -4.42  -145.682638    2      1      
iter:   4  15:08:58  -6.17  -4.49  -145.682522    2      1      
iter:   5  15:10:34  -6.86  -4.72  -145.682525    2      1      
iter:   6  15:12:10  -7.23  -4.81  -145.682534    2      1      
iter:   7  15:13:46  -7.37  -5.06  -145.682536    2      1      
iter:   8  15:15:20  -7.55  -5.19  -145.682546    2      1      

Converged after 8 iterations.

Dipole moment: (-0.124579, -5.500860, -0.532612) |e|*Ang

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

Kinetic:       -458.264992
Potential:     +337.148294
External:        +0.000000
XC:             -31.253028
Entropy (-ST):   -0.367034
Local:           +6.870696
--------------------------
Free energy:   -145.866064
Extrapolated:  -145.682546

Fermi level: -5.21557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75865    0.22125
  0   207     -5.64111    0.21911
  0   208     -5.52569    0.21265
  0   209     -5.35059    0.17648

  1   206     -5.53755    0.42737
  1   207     -5.29592    0.30698
  1   208     -5.16718    0.16947
  1   209     -5.01197    0.05132



Forces in eV/Ang:
  0 Cu    0.01341    0.00627    0.08088
  1 Cu   -0.00898   -0.03610   -0.16638
  2 Cu    0.00066    0.00029    0.02373
  3 Cu   -0.12176   -0.04629   -0.07683
  4 Cu   -0.06117    0.08557   -0.01685
  5 Cu    0.04999   -0.06553   -0.11414
  6 Cu    0.00163   -0.00227   -0.00356
  7 Cu   -0.00974    0.01184   -0.01103
  8 Cu    0.05950   -0.08686    0.00555
  9 Cu   -0.12942    0.09452   -0.07790
 10 Cu    0.00971    0.01271   -0.01221
 11 Cu   -0.01857   -0.00522    0.02350
 12 Cu    0.07836   -0.00408    0.02555
 13 Cu   -0.00150    0.11491    0.01527
 14 Cu   -0.00297   -0.00687   -0.00327
 15 Cu    0.20037   -0.14387   -0.19129
 16 Cu    0.03854    0.05602    0.03747
 17 Cu    0.03878   -0.01470    0.05763
 18 Cu    0.00041   -0.00591    0.00399
 19 Cu   -0.01693   -0.12966    0.02219
 20 Cu    0.00645    0.01336    0.05048
 21 Cu    0.09968    0.06064   -0.08130
 22 Cu    0.00254    0.00384    0.00649
 23 Cu    0.00992   -0.00675    0.01054
 24 Cu   -0.08972   -0.01123    0.01369
 25 Cu    0.01882   -0.03008   -0.03577
 26 Cu    0.00881   -0.01207   -0.00449
 27 Cu   -0.00584   -0.00802    0.00569
 28 Cu    0.02546   -0.00276    0.06611
 29 Cu   -0.04868   -0.00564   -0.01285
 30 Cu   -0.00384   -0.00484    0.02424
 31 Cu   -0.04590    0.07798   -0.00169
 32 Cu   -0.06079   -0.05789    0.06024
 33 Cu    0.00172    0.07743   -0.11944
 34 Cu   -0.00737    0.00748   -0.02097
 35 Cu   -0.01013   -0.14455    0.13731
 36 N     0.25670    0.50603    0.09042
 37 O     0.24902    0.34887    0.04890
 38 C     0.27762    0.49341    0.04813
 39 N    -0.17724    0.49197   -0.13410

System 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      2.870619    2.894252   17.970300    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157846    1.618356   19.908206    ( 0.0000,  0.0000,  0.0000)
  38 C      2.496088    2.230100   18.944906    ( 0.0000,  0.0000,  0.0000)
  39 N      1.143872    0.582195   17.435283    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:21:02  -2.92   +inf  -145.700530    3      1      
iter:   2  15:22:38  -3.94  -3.02  -145.692086    3      1      
iter:   3  15:24:14  -4.54  -3.19  -145.687742    3      1      
iter:   4  15:25:50  -3.70  -3.27  -145.677941    3      1      
iter:   5  15:27:26  -4.34  -3.46  -145.677161    3      1      
iter:   6  15:29:03  -4.64  -3.52  -145.675756    3      1      
iter:   7  15:30:38  -4.77  -3.78  -145.675424    3      1      
iter:   8  15:32:14  -4.84  -3.88  -145.675923    2      1      
iter:   9  15:33:50  -5.54  -4.01  -145.675885    2      1      
iter:  10  15:35:26  -5.01  -4.01  -145.675178    2      1      
iter:  11  15:37:03  -5.31  -4.19  -145.675204    2      1      
iter:  12  15:38:39  -5.86  -4.23  -145.675223    2      1      
iter:  13  15:40:15  -6.17  -4.24  -145.675261    2      1      
iter:  14  15:41:51  -6.45  -4.29  -145.675224    2      1      
iter:  15  15:43:24  -6.09  -4.48  -145.675170    2      1      
iter:  16  15:44:54  -5.98  -4.54  -145.675183    2      1      
iter:  17  15:46:27  -6.33  -4.54  -145.675206    2      1      
iter:  18  15:47:59  -6.40  -4.54  -145.675151    2      1      
iter:  19  15:49:31  -7.04  -4.88  -145.675145    2      1      
iter:  20  15:51:03  -7.91  -4.92  -145.675144    2      1      

Converged after 20 iterations.

Dipole moment: (-0.147028, -5.454594, -0.542771) |e|*Ang

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

Kinetic:       -459.207973
Potential:     +337.904420
External:        +0.000000
XC:             -31.055798
Entropy (-ST):   -0.367686
Local:           +6.868050
--------------------------
Free energy:   -145.858986
Extrapolated:  -145.675144

Fermi level: -5.22693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76762    0.22123
  0   207     -5.65167    0.21909
  0   208     -5.53862    0.21280
  0   209     -5.36267    0.17674

  1   206     -5.54977    0.42751
  1   207     -5.30767    0.30736
  1   208     -5.17639    0.16723
  1   209     -5.02452    0.05186



Forces in eV/Ang:
  0 Cu    0.01307    0.00608    0.07994
  1 Cu   -0.00867   -0.03581   -0.16617
  2 Cu    0.00044    0.00219    0.02278
  3 Cu   -0.01890    0.00907    0.00615
  4 Cu   -0.06147    0.08559   -0.01711
  5 Cu    0.05019   -0.06544   -0.11462
  6 Cu    0.00289   -0.00250   -0.00195
  7 Cu   -0.01227    0.01249   -0.01431
  8 Cu    0.05900   -0.08737    0.00516
  9 Cu   -0.12961    0.09440   -0.07881
 10 Cu    0.01136    0.01183   -0.01215
 11 Cu   -0.01812   -0.00639    0.02117
 12 Cu    0.07871   -0.00395    0.02557
 13 Cu   -0.00174    0.11515    0.01556
 14 Cu   -0.00302   -0.00699   -0.00176
 15 Cu    0.34145   -0.20611   -0.28184
 16 Cu    0.03854    0.05624    0.03723
 17 Cu    0.03823   -0.01486    0.05793
 18 Cu   -0.00109   -0.00628    0.00532
 19 Cu   -0.01824   -0.09017   -0.00206
 20 Cu    0.00668    0.01334    0.05071
 21 Cu    0.09996    0.06043   -0.08120
 22 Cu    0.00226    0.00264    0.00688
 23 Cu    0.01086   -0.00682    0.00894
 24 Cu   -0.08967   -0.01118    0.01340
 25 Cu    0.01871   -0.03011   -0.03595
 26 Cu    0.00915   -0.01167   -0.00319
 27 Cu   -0.00369   -0.00804    0.00507
 28 Cu    0.02590   -0.00238    0.06561
 29 Cu   -0.04863   -0.00550   -0.01302
 30 Cu   -0.00345   -0.00568    0.02509
 31 Cu   -0.03658    0.07484   -0.01150
 32 Cu   -0.06063   -0.05777    0.05983
 33 Cu    0.00151    0.07747   -0.11943
 34 Cu   -0.00740    0.00845   -0.01712
 35 Cu   -0.01005   -0.14446    0.13601
 36 N     0.18123    0.45094    0.27464
 37 O     0.40966    0.68183   -0.51924
 38 C     0.16154    0.22867    0.42450
 39 N    -0.57202    0.39125   -0.13188

System 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      2.868085    2.895082   17.971306    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157762    1.622901   19.899971    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494723    2.229115   18.942538    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126619    0.578083   17.441267    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:54:59  -2.94   +inf  -145.712174    3      1      
iter:   2  15:56:35  -3.95  -3.00  -145.699377    3      1      
iter:   3  15:58:11  -4.53  -3.19  -145.693736    3      1      
iter:   4  15:59:47  -3.65  -3.28  -145.685759    3      1      
iter:   5  16:01:23  -4.36  -3.45  -145.684913    3      1      
iter:   6  16:02:59  -4.62  -3.52  -145.683148    3      1      
iter:   7  16:04:36  -4.78  -3.78  -145.682975    3      1      
iter:   8  16:06:12  -4.88  -3.89  -145.683098    2      1      
iter:   9  16:07:48  -5.56  -4.01  -145.683066    2      1      
iter:  10  16:09:25  -4.98  -4.02  -145.682571    2      1      
iter:  11  16:11:01  -5.45  -4.22  -145.682617    2      1      
iter:  12  16:12:37  -6.03  -4.22  -145.682569    2      1      
iter:  13  16:14:11  -5.93  -4.36  -145.682599    2      1      
iter:  14  16:15:45  -6.61  -4.49  -145.682592    2      1      
iter:  15  16:17:21  -6.00  -4.52  -145.682519    2      1      
iter:  16  16:18:56  -6.47  -4.75  -145.682528    1      1      
iter:  17  16:20:31  -7.57  -4.80  -145.682530    2      1      

Converged after 17 iterations.

Dipole moment: (-0.124901, -5.500665, -0.532684) |e|*Ang

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

Kinetic:       -458.134730
Potential:     +337.014059
External:        +0.000000
XC:             -31.269329
Entropy (-ST):   -0.367091
Local:           +6.891016
--------------------------
Free energy:   -145.866075
Extrapolated:  -145.682530

Fermi level: -5.21528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75816    0.22125
  0   207     -5.64091    0.21912
  0   208     -5.52541    0.21265
  0   209     -5.35015    0.17643

  1   206     -5.53725    0.42736
  1   207     -5.29565    0.30700
  1   208     -5.16685    0.16944
  1   209     -5.01172    0.05134



Forces in eV/Ang:
  0 Cu    0.01363    0.00630    0.08098
  1 Cu   -0.00855   -0.03596   -0.16680
  2 Cu   -0.00067    0.00122    0.02349
  3 Cu   -0.12283   -0.04654   -0.07971
  4 Cu   -0.06128    0.08575   -0.01674
  5 Cu    0.05007   -0.06516   -0.11406
  6 Cu    0.00165   -0.00274   -0.00494
  7 Cu   -0.00908    0.01202   -0.00962
  8 Cu    0.05970   -0.08689    0.00566
  9 Cu   -0.12898    0.09450   -0.07788
 10 Cu    0.00905    0.01167   -0.01373
 11 Cu   -0.01932   -0.00651    0.02450
 12 Cu    0.07853   -0.00397    0.02549
 13 Cu   -0.00163    0.11482    0.01498
 14 Cu   -0.00273   -0.00567   -0.00505
 15 Cu    0.20087   -0.14228   -0.19031
 16 Cu    0.03879    0.05610    0.03755
 17 Cu    0.03875   -0.01486    0.05752
 18 Cu   -0.00006   -0.00550    0.00370
 19 Cu   -0.01567   -0.13039    0.02329
 20 Cu    0.00658    0.01347    0.05063
 21 Cu    0.09907    0.06047   -0.08143
 22 Cu    0.00357    0.00274    0.00467
 23 Cu    0.01120   -0.00967    0.01170
 24 Cu   -0.09010   -0.01127    0.01371
 25 Cu    0.01847   -0.02979   -0.03560
 26 Cu    0.00948   -0.01148   -0.00538
 27 Cu   -0.00245   -0.00837    0.00695
 28 Cu    0.02529   -0.00295    0.06616
 29 Cu   -0.04871   -0.00571   -0.01278
 30 Cu   -0.00359   -0.00496    0.02452
 31 Cu   -0.04645    0.07997    0.00203
 32 Cu   -0.06104   -0.05812    0.06038
 33 Cu    0.00196    0.07707   -0.11948
 34 Cu   -0.00798    0.00716   -0.02187
 35 Cu   -0.01021   -0.14397    0.13765
 36 N     0.25485    0.49594    0.10377
 37 O     0.24606    0.34501    0.04852
 38 C     0.28053    0.49223    0.03488
 39 N    -0.18728    0.49529   -0.12630

System 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      2.868216    2.895174   17.971517    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157907    1.622653   19.900254    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494828    2.229017   18.942514    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126855    0.578209   17.441346    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:40:17  -5.19   +inf  -145.682747    2      1      
iter:   2  16:41:53  -6.37  -4.15  -145.682731    2      1      
iter:   3  16:43:26  -6.39  -4.36  -145.682681    2      1      
iter:   4  16:45:00  -5.80  -4.59  -145.682571    2      1      
iter:   5  16:46:35  -6.55  -4.74  -145.682571    2      1      
iter:   6  16:48:09  -6.99  -4.76  -145.682561    2      1      
iter:   7  16:49:44  -7.05  -5.00  -145.682553    2      1      
iter:   8  16:51:16  -7.20  -5.08  -145.682556    2      1      
iter:   9  16:52:48  -7.81  -5.32  -145.682557    1      1      

Converged after 9 iterations.

Dipole moment: (-0.125053, -5.499250, -0.533396) |e|*Ang

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

Kinetic:       -458.232667
Potential:     +337.115508
External:        +0.000000
XC:             -31.253502
Entropy (-ST):   -0.367111
Local:           +6.871661
--------------------------
Free energy:   -145.866112
Extrapolated:  -145.682557

Fermi level: -5.21628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75929    0.22125
  0   207     -5.64181    0.21911
  0   208     -5.52641    0.21265
  0   209     -5.35118    0.17644

  1   206     -5.53824    0.42736
  1   207     -5.29664    0.30700
  1   208     -5.16785    0.16944
  1   209     -5.01275    0.05135



Forces in eV/Ang:
  0 Cu    0.01357    0.00631    0.08117
  1 Cu   -0.00850   -0.03588   -0.16625
  2 Cu    0.00122    0.00128    0.02374
  3 Cu   -0.11758   -0.04384   -0.07362
  4 Cu   -0.06126    0.08561   -0.01626
  5 Cu    0.05017   -0.06532   -0.11392
  6 Cu    0.00197   -0.00224   -0.00312
  7 Cu   -0.00995    0.01294   -0.01122
  8 Cu    0.05947   -0.08693    0.00607
  9 Cu   -0.12919    0.09453   -0.07788
 10 Cu    0.01084    0.01276   -0.01205
 11 Cu   -0.01762   -0.00597    0.02337
 12 Cu    0.07850   -0.00390    0.02609
 13 Cu   -0.00175    0.11500    0.01539
 14 Cu   -0.00289   -0.00654   -0.00213
 15 Cu    0.20856   -0.14657   -0.19624
 16 Cu    0.03878    0.05605    0.03798
 17 Cu    0.03873   -0.01487    0.05776
 18 Cu    0.00018   -0.00641    0.00454
 19 Cu   -0.01568   -0.12720    0.02134
 20 Cu    0.00656    0.01341    0.05116
 21 Cu    0.09939    0.06045   -0.08123
 22 Cu    0.00210    0.00372    0.00706
 23 Cu    0.00962   -0.00689    0.01068
 24 Cu   -0.09004   -0.01115    0.01410
 25 Cu    0.01858   -0.02991   -0.03588
 26 Cu    0.00824   -0.01163   -0.00439
 27 Cu   -0.00815   -0.00770    0.00553
 28 Cu    0.02532   -0.00285    0.06664
 29 Cu   -0.04884   -0.00569   -0.01267
 30 Cu   -0.00393   -0.00575    0.02464
 31 Cu   -0.04767    0.07832   -0.00067
 32 Cu   -0.06085   -0.05815    0.06065
 33 Cu    0.00178    0.07710   -0.11944
 34 Cu   -0.00813    0.00713   -0.02123
 35 Cu   -0.01067   -0.14686    0.13793
 36 N     0.25637    0.50242    0.08447
 37 O     0.25187    0.35130    0.03473
 38 C     0.27719    0.48677    0.05563
 39 N    -0.20782    0.48792   -0.12103

System 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      2.868293    2.895451   17.971737    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157989    1.622395   19.900270    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494919    2.228953   18.942375    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126263    0.578002   17.441854    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:56:44  -5.61   +inf  -145.682551    2      1      
iter:   2  16:58:20  -6.62  -4.25  -145.682601    2      1      
iter:   3  16:59:53  -6.79  -4.46  -145.682645    2      1      
iter:   4  17:01:28  -6.35  -4.70  -145.682605    2      1      
iter:   5  17:03:04  -6.95  -4.95  -145.682608    2      1      
iter:   6  17:04:38  -7.41  -5.01  -145.682604    2      1      

Converged after 6 iterations.

Dipole moment: (-0.123895, -5.501433, -0.534158) |e|*Ang

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

Kinetic:       -458.312292
Potential:     +337.182467
External:        +0.000000
XC:             -31.241013
Entropy (-ST):   -0.367094
Local:           +6.871781
--------------------------
Free energy:   -145.866151
Extrapolated:  -145.682604

Fermi level: -5.21714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76032    0.22125
  0   207     -5.64271    0.21911
  0   208     -5.52715    0.21264
  0   209     -5.35200    0.17642

  1   206     -5.53907    0.42736
  1   207     -5.29750    0.30699
  1   208     -5.16880    0.16953
  1   209     -5.01356    0.05133



Forces in eV/Ang:
  0 Cu    0.01351    0.00632    0.08108
  1 Cu   -0.00859   -0.03587   -0.16593
  2 Cu    0.00103    0.00126    0.02417
  3 Cu   -0.12099   -0.04564   -0.07515
  4 Cu   -0.06123    0.08560   -0.01650
  5 Cu    0.05021   -0.06537   -0.11361
  6 Cu    0.00185   -0.00226   -0.00273
  7 Cu   -0.00986    0.01261   -0.01098
  8 Cu    0.05950   -0.08692    0.00585
  9 Cu   -0.12913    0.09457   -0.07748
 10 Cu    0.01072    0.01273   -0.01176
 11 Cu   -0.01774   -0.00591    0.02348
 12 Cu    0.07846   -0.00390    0.02578
 13 Cu   -0.00167    0.11496    0.01566
 14 Cu   -0.00270   -0.00647   -0.00202
 15 Cu    0.20510   -0.14626   -0.19474
 16 Cu    0.03873    0.05605    0.03774
 17 Cu    0.03870   -0.01481    0.05800
 18 Cu    0.00031   -0.00630    0.00503
 19 Cu   -0.01676   -0.12729    0.02070
 20 Cu    0.00655    0.01336    0.05089
 21 Cu    0.09944    0.06046   -0.08110
 22 Cu    0.00230    0.00385    0.00780
 23 Cu    0.00960   -0.00693    0.01033
 24 Cu   -0.08994   -0.01115    0.01386
 25 Cu    0.01857   -0.02992   -0.03558
 26 Cu    0.00811   -0.01174   -0.00390
 27 Cu   -0.00776   -0.00763    0.00545
 28 Cu    0.02531   -0.00287    0.06646
 29 Cu   -0.04884   -0.00575   -0.01240
 30 Cu   -0.00398   -0.00581    0.02514
 31 Cu   -0.04712    0.07891   -0.00084
 32 Cu   -0.06086   -0.05810    0.06043
 33 Cu    0.00172    0.07713   -0.11915
 34 Cu   -0.00832    0.00701   -0.02139
 35 Cu   -0.01047   -0.14649    0.13832
 36 N     0.25962    0.50369    0.07774
 37 O     0.25532    0.35693    0.01669
 38 C     0.26801    0.47157    0.07912
 39 N    -0.20655    0.48740   -0.12333

System 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      2.868302    2.895423   17.971702    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157904    1.622460   19.900071    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494878    2.228976   18.942420    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126035    0.577906   17.441885    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:10:21  -6.04   +inf  -145.682764    2      1      
iter:   2  17:11:57  -7.07  -4.38  -145.682664    2      1      
iter:   3  17:13:34  -7.12  -4.53  -145.682599    2      1      
iter:   4  17:15:10  -6.84  -4.75  -145.682598    2      1      
iter:   5  17:16:46  -7.20  -5.01  -145.682593    2      1      
iter:   6  17:18:22  -7.72  -5.06  -145.682596    2      1      

Converged after 6 iterations.

Dipole moment: (-0.123290, -5.502058, -0.534144) |e|*Ang

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

Kinetic:       -458.298900
Potential:     +337.167725
External:        +0.000000
XC:             -31.246409
Entropy (-ST):   -0.367067
Local:           +6.878521
--------------------------
Free energy:   -145.866130
Extrapolated:  -145.682596

Fermi level: -5.21722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76038    0.22125
  0   207     -5.64274    0.21911
  0   208     -5.52732    0.21265
  0   209     -5.35210    0.17643

  1   206     -5.53918    0.42736
  1   207     -5.29755    0.30697
  1   208     -5.16888    0.16953
  1   209     -5.01362    0.05132



Forces in eV/Ang:
  0 Cu    0.01355    0.00636    0.08067
  1 Cu   -0.00859   -0.03590   -0.16659
  2 Cu    0.00104    0.00119    0.02426
  3 Cu   -0.11977   -0.04517   -0.07791
  4 Cu   -0.06120    0.08558   -0.01684
  5 Cu    0.05010   -0.06535   -0.11413
  6 Cu    0.00184   -0.00232   -0.00294
  7 Cu   -0.00988    0.01283   -0.01249
  8 Cu    0.05952   -0.08689    0.00552
  9 Cu   -0.12917    0.09450   -0.07798
 10 Cu    0.01073    0.01284   -0.01146
 11 Cu   -0.01766   -0.00555    0.02250
 12 Cu    0.07848   -0.00392    0.02546
 13 Cu   -0.00166    0.11499    0.01511
 14 Cu   -0.00290   -0.00664   -0.00185
 15 Cu    0.19951   -0.14235   -0.19208
 16 Cu    0.03875    0.05604    0.03739
 17 Cu    0.03878   -0.01484    0.05746
 18 Cu    0.00015   -0.00616    0.00470
 19 Cu   -0.01416   -0.13154    0.02293
 20 Cu    0.00653    0.01339    0.05057
 21 Cu    0.09940    0.06049   -0.08145
 22 Cu    0.00232    0.00371    0.00731
 23 Cu    0.00956   -0.00686    0.00927
 24 Cu   -0.08999   -0.01115    0.01356
 25 Cu    0.01856   -0.02988   -0.03603
 26 Cu    0.00837   -0.01167   -0.00421
 27 Cu   -0.00777   -0.00790    0.00414
 28 Cu    0.02527   -0.00286    0.06613
 29 Cu   -0.04881   -0.00572   -0.01291
 30 Cu   -0.00382   -0.00562    0.02482
 31 Cu   -0.04979    0.07929    0.00057
 32 Cu   -0.06086   -0.05816    0.06017
 33 Cu    0.00177    0.07712   -0.11965
 34 Cu   -0.00831    0.00702   -0.02131
 35 Cu   -0.01063   -0.14802    0.13734
 36 N     0.26139    0.50608    0.06580
 37 O     0.25160    0.36535    0.01475
 38 C     0.26525    0.47632    0.07630
 39 N    -0.18511    0.49417   -0.14422

System 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      2.868049    2.893727   17.969474    ( 0.0000,  0.0000,  0.0000)
  37 O      2.155880    1.624739   19.895822    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493963    2.230211   18.943338    ( 0.0000,  0.0000,  0.0000)
  39 N      1.123707    0.576537   17.440822    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:24:00  -3.72   +inf  -145.690978    3      1      
iter:   2  17:25:36  -4.62  -3.20  -145.684467    2      1      
iter:   3  17:27:11  -5.00  -3.51  -145.682613    3      1      
iter:   4  17:28:48  -4.62  -3.71  -145.681615    3      1      
iter:   5  17:30:24  -5.07  -3.79  -145.681294    2      1      
iter:   6  17:32:01  -5.55  -3.87  -145.681161    3      1      
iter:   7  17:33:37  -5.59  -4.15  -145.681045    2      1      
iter:   8  17:35:14  -5.67  -4.38  -145.681021    2      1      
iter:   9  17:36:50  -6.49  -4.37  -145.681001    2      1      
iter:  10  17:38:26  -5.67  -4.40  -145.681033    2      1      
iter:  11  17:39:59  -6.30  -4.54  -145.681042    2      1      
iter:  12  17:41:34  -6.49  -4.57  -145.680998    2      1      
iter:  13  17:43:10  -6.99  -4.87  -145.680997    2      1      
iter:  14  17:44:46  -7.59  -4.89  -145.680988    2      1      

Converged after 14 iterations.

Dipole moment: (-0.115522, -5.519781, -0.522042) |e|*Ang

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

Kinetic:       -457.734468
Potential:     +336.700933
External:        +0.000000
XC:             -31.350470
Entropy (-ST):   -0.366918
Local:           +6.886476
--------------------------
Free energy:   -145.864448
Extrapolated:  -145.680988

Fermi level: -5.20395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.74727    0.22126
  0   207     -5.62956    0.21912
  0   208     -5.51418    0.21266
  0   209     -5.33847    0.17630

  1   206     -5.52585    0.42735
  1   207     -5.28432    0.30701
  1   208     -5.15564    0.16957
  1   209     -5.00010    0.05121



Forces in eV/Ang:
  0 Cu    0.01347    0.00636    0.07953
  1 Cu   -0.00877   -0.03600   -0.16705
  2 Cu    0.00175    0.00103    0.02422
  3 Cu   -0.15344   -0.06171   -0.10170
  4 Cu   -0.06111    0.08559   -0.01823
  5 Cu    0.05008   -0.06556   -0.11482
  6 Cu    0.00175   -0.00229   -0.00339
  7 Cu   -0.00956    0.01394   -0.00965
  8 Cu    0.05961   -0.08684    0.00414
  9 Cu   -0.12932    0.09460   -0.07862
 10 Cu    0.01021    0.01326   -0.01210
 11 Cu   -0.01692   -0.00607    0.02489
 12 Cu    0.07849   -0.00405    0.02407
 13 Cu   -0.00167    0.11497    0.01411
 14 Cu   -0.00325   -0.00635   -0.00178
 15 Cu    0.19625   -0.14031   -0.18749
 16 Cu    0.03867    0.05616    0.03607
 17 Cu    0.03872   -0.01482    0.05691
 18 Cu    0.00100   -0.00708    0.00497
 19 Cu   -0.01509   -0.13298    0.02496
 20 Cu    0.00647    0.01334    0.04907
 21 Cu    0.09948    0.06045   -0.08235
 22 Cu    0.00196    0.00427    0.00709
 23 Cu    0.00974   -0.00723    0.01367
 24 Cu   -0.08995   -0.01116    0.01215
 25 Cu    0.01878   -0.02981   -0.03660
 26 Cu    0.00792   -0.01166   -0.00367
 27 Cu   -0.00862   -0.00859    0.00774
 28 Cu    0.02526   -0.00284    0.06478
 29 Cu   -0.04871   -0.00579   -0.01387
 30 Cu   -0.00443   -0.00537    0.02531
 31 Cu   -0.04250    0.07276   -0.00234
 32 Cu   -0.06087   -0.05817    0.05870
 33 Cu    0.00186    0.07733   -0.12025
 34 Cu   -0.00785    0.00658   -0.02168
 35 Cu   -0.01229   -0.14336    0.13908
 36 N     0.22509    0.50127    0.17362
 37 O     0.17337    0.17141    0.37331
 38 C     0.39553    0.67612   -0.31236
 39 N    -0.12182    0.52670   -0.13917

System 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      2.868318    2.895282   17.971270    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157834    1.622471   19.899859    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494849    2.229056   18.942428    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126210    0.578005   17.441584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:56:42  -3.74   +inf  -145.689599    3      1      
iter:   2  17:58:18  -4.65  -3.21  -145.685330    2      1      
iter:   3  17:59:54  -5.00  -3.50  -145.684498    3      1      
iter:   4  18:01:30  -4.68  -3.68  -145.683182    3      1      
iter:   5  18:03:07  -5.05  -3.78  -145.682900    3      1      
iter:   6  18:04:43  -5.50  -3.86  -145.682611    3      1      
iter:   7  18:06:19  -5.79  -4.15  -145.682587    2      1      
iter:   8  18:07:54  -5.78  -4.40  -145.682617    2      1      
iter:   9  18:09:28  -6.45  -4.38  -145.682573    2      1      
iter:  10  18:11:04  -6.20  -4.47  -145.682549    2      1      
iter:  11  18:12:40  -6.73  -4.60  -145.682548    2      1      
iter:  12  18:14:16  -6.81  -4.56  -145.682557    2      1      
iter:  13  18:15:52  -7.13  -4.79  -145.682564    2      1      
iter:  14  18:17:29  -7.67  -4.92  -145.682564    2      1      

Converged after 14 iterations.

Dipole moment: (-0.123895, -5.501872, -0.532557) |e|*Ang

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

Kinetic:       -458.410210
Potential:     +337.279096
External:        +0.000000
XC:             -31.232529
Entropy (-ST):   -0.367062
Local:           +6.864610
--------------------------
Free energy:   -145.866095
Extrapolated:  -145.682564

Fermi level: -5.21578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75893    0.22125
  0   207     -5.64139    0.21912
  0   208     -5.52589    0.21265
  0   209     -5.35064    0.17642

  1   206     -5.53776    0.42737
  1   207     -5.29613    0.30700
  1   208     -5.16741    0.16950
  1   209     -5.01217    0.05132



Forces in eV/Ang:
  0 Cu    0.01344    0.00631    0.08036
  1 Cu   -0.00879   -0.03589   -0.16630
  2 Cu    0.00003    0.00140    0.02539
  3 Cu   -0.12050   -0.04534   -0.07660
  4 Cu   -0.06119    0.08556   -0.01711
  5 Cu    0.05000   -0.06537   -0.11375
  6 Cu    0.00184   -0.00257   -0.00133
  7 Cu   -0.01047    0.01230   -0.01375
  8 Cu    0.05952   -0.08690    0.00530
  9 Cu   -0.12913    0.09439   -0.07765
 10 Cu    0.01043    0.01221   -0.01047
 11 Cu   -0.01790   -0.00591    0.02169
 12 Cu    0.07849   -0.00392    0.02511
 13 Cu   -0.00140    0.11500    0.01552
 14 Cu   -0.00231   -0.00649   -0.00165
 15 Cu    0.20387   -0.14656   -0.19638
 16 Cu    0.03873    0.05608    0.03704
 17 Cu    0.03886   -0.01462    0.05778
 18 Cu   -0.00020   -0.00538    0.00572
 19 Cu   -0.01556   -0.12786    0.02022
 20 Cu    0.00650    0.01333    0.05029
 21 Cu    0.09956    0.06058   -0.08094
 22 Cu    0.00324    0.00339    0.00902
 23 Cu    0.00960   -0.00627    0.00753
 24 Cu   -0.08988   -0.01112    0.01339
 25 Cu    0.01849   -0.02993   -0.03570
 26 Cu    0.00882   -0.01186   -0.00285
 27 Cu   -0.00665   -0.00814    0.00265
 28 Cu    0.02527   -0.00287    0.06595
 29 Cu   -0.04879   -0.00578   -0.01242
 30 Cu   -0.00351   -0.00558    0.02578
 31 Cu   -0.04755    0.08017   -0.00198
 32 Cu   -0.06084   -0.05809    0.06004
 33 Cu    0.00157    0.07707   -0.11926
 34 Cu   -0.00870    0.00734   -0.01967
 35 Cu   -0.00990   -0.14783    0.13695
 36 N     0.25695    0.50502    0.07459
 37 O     0.25061    0.35767    0.03403
 38 C     0.27574    0.49480    0.04515
 39 N    -0.19877    0.48797   -0.13717

System 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      2.868233    2.895244   17.971075    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157711    1.622523   19.899716    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494777    2.229141   18.942243    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126141    0.578020   17.441413    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:42  -5.94   +inf  -145.682634    2      1      
iter:   2  18:29:19  -7.05  -4.56  -145.682602    2      1      
iter:   3  18:30:55  -7.02  -4.63  -145.682550    2      1      
iter:   4  18:32:32  -6.82  -4.84  -145.682537    2      1      
iter:   5  18:34:08  -7.35  -4.97  -145.682536    2      1      
iter:   6  18:35:45  -7.51  -5.04  -145.682544    2      1      

Converged after 6 iterations.

Dipole moment: (-0.124082, -5.501272, -0.532847) |e|*Ang

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

Kinetic:       -458.325017
Potential:     +337.195426
External:        +0.000000
XC:             -31.245072
Entropy (-ST):   -0.367061
Local:           +6.875650
--------------------------
Free energy:   -145.866074
Extrapolated:  -145.682544

Fermi level: -5.21589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75903    0.22125
  0   207     -5.64147    0.21911
  0   208     -5.52602    0.21265
  0   209     -5.35076    0.17642

  1   206     -5.53787    0.42737
  1   207     -5.29623    0.30698
  1   208     -5.16753    0.16951
  1   209     -5.01229    0.05132



Forces in eV/Ang:
  0 Cu    0.01345    0.00631    0.08044
  1 Cu   -0.00880   -0.03594   -0.16644
  2 Cu    0.00055    0.00115    0.02394
  3 Cu   -0.12332   -0.04672   -0.07810
  4 Cu   -0.06124    0.08558   -0.01715
  5 Cu    0.05002   -0.06539   -0.11403
  6 Cu    0.00168   -0.00247   -0.00317
  7 Cu   -0.01014    0.01281   -0.01126
  8 Cu    0.05950   -0.08692    0.00521
  9 Cu   -0.12917    0.09445   -0.07790
 10 Cu    0.01012    0.01246   -0.01206
 11 Cu   -0.01781   -0.00608    0.02322
 12 Cu    0.07848   -0.00395    0.02513
 13 Cu   -0.00144    0.11494    0.01522
 14 Cu   -0.00269   -0.00638   -0.00261
 15 Cu    0.20406   -0.14509   -0.19403
 16 Cu    0.03869    0.05610    0.03709
 17 Cu    0.03879   -0.01471    0.05770
 18 Cu    0.00030   -0.00598    0.00451
 19 Cu   -0.01600   -0.12832    0.02136
 20 Cu    0.00658    0.01337    0.05026
 21 Cu    0.09950    0.06056   -0.08130
 22 Cu    0.00278    0.00361    0.00708
 23 Cu    0.00978   -0.00702    0.01052
 24 Cu   -0.08989   -0.01118    0.01329
 25 Cu    0.01856   -0.02991   -0.03587
 26 Cu    0.00854   -0.01168   -0.00427
 27 Cu   -0.00696   -0.00801    0.00545
 28 Cu    0.02537   -0.00286    0.06582
 29 Cu   -0.04873   -0.00577   -0.01276
 30 Cu   -0.00381   -0.00541    0.02482
 31 Cu   -0.04634    0.07809   -0.00141
 32 Cu   -0.06089   -0.05805    0.05990
 33 Cu    0.00169    0.07720   -0.11944
 34 Cu   -0.00806    0.00707   -0.02128
 35 Cu   -0.01072   -0.14585    0.13730
 36 N     0.25056    0.49982    0.09146
 37 O     0.24910    0.35558    0.03362
 38 C     0.27143    0.48564    0.05016
 39 N    -0.19309    0.49239   -0.13514

System 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      2.868193    2.895200   17.970936    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157708    1.622546   19.899656    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494772    2.229163   18.942111    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126134    0.578044   17.441315    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:42:26  -6.40   +inf  -145.682637    2      1      
iter:   2  18:43:52  -7.52  -4.68  -145.682584    2      1      
iter:   3  18:45:17  -7.81  -4.92  -145.682556    2      1      

Converged after 3 iterations.

Dipole moment: (-0.123699, -5.500914, -0.532640) |e|*Ang

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

Kinetic:       -458.253087
Potential:     +337.131675
External:        +0.000000
XC:             -31.252893
Entropy (-ST):   -0.367023
Local:           +6.875261
--------------------------
Free energy:   -145.866068
Extrapolated:  -145.682556

Fermi level: -5.21521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75836    0.22125
  0   207     -5.64070    0.21911
  0   208     -5.52541    0.21266
  0   209     -5.35020    0.17647

  1   206     -5.53720    0.42737
  1   207     -5.29555    0.30698
  1   208     -5.16683    0.16949
  1   209     -5.01160    0.05132



Forces in eV/Ang:
  0 Cu    0.01380    0.00640    0.08156
  1 Cu   -0.00811   -0.03578   -0.16602
  2 Cu    0.00199    0.00158    0.02413
  3 Cu   -0.12189   -0.04624   -0.08067
  4 Cu   -0.06119    0.08588   -0.01583
  5 Cu    0.05023   -0.06517   -0.11357
  6 Cu    0.00246   -0.00188   -0.00274
  7 Cu   -0.00928    0.01305   -0.01370
  8 Cu    0.05977   -0.08696    0.00642
  9 Cu   -0.12907    0.09458   -0.07744
 10 Cu    0.01169    0.01345   -0.01140
 11 Cu   -0.01694   -0.00507    0.02125
 12 Cu    0.07860   -0.00399    0.02645
 13 Cu   -0.00220    0.11492    0.01560
 14 Cu   -0.00351   -0.00726   -0.00176
 15 Cu    0.20222   -0.14433   -0.19575
 16 Cu    0.03887    0.05610    0.03842
 17 Cu    0.03852   -0.01522    0.05788
 18 Cu   -0.00039   -0.00680    0.00447
 19 Cu   -0.01470   -0.12946    0.01957
 20 Cu    0.00632    0.01342    0.05154
 21 Cu    0.09894    0.06022   -0.08112
 22 Cu    0.00121    0.00375    0.00726
 23 Cu    0.00892   -0.00661    0.00786
 24 Cu   -0.09038   -0.01112    0.01436
 25 Cu    0.01865   -0.02966   -0.03555
 26 Cu    0.00803   -0.01168   -0.00402
 27 Cu   -0.00849   -0.00806    0.00293
 28 Cu    0.02516   -0.00287    0.06698
 29 Cu   -0.04870   -0.00558   -0.01258
 30 Cu   -0.00383   -0.00582    0.02451
 31 Cu   -0.04823    0.07774   -0.00298
 32 Cu   -0.06089   -0.05846    0.06095
 33 Cu    0.00216    0.07707   -0.11942
 34 Cu   -0.00825    0.00705   -0.02126
 35 Cu   -0.01091   -0.14755    0.13604
 36 N     0.25343    0.50178    0.08853
 37 O     0.25342    0.35809    0.03200
 38 C     0.27225    0.48161    0.05539
 39 N    -0.18984    0.49226   -0.13764

System 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      2.868080    2.894986   17.970384    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157751    1.622684   19.899509    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494749    2.229253   18.941577    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126195    0.578101   17.440858    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:54:26  -5.08   +inf  -145.682869    2      1      
iter:   2  18:55:52  -6.25  -4.15  -145.682672    2      1      
iter:   3  18:57:17  -6.37  -4.28  -145.682520    2      1      
iter:   4  18:58:43  -5.78  -4.48  -145.682499    2      1      
iter:   5  19:00:08  -6.66  -4.88  -145.682500    1      1      
iter:   6  19:01:34  -7.39  -4.91  -145.682497    2      1      
iter:   7  19:03:00  -6.81  -4.96  -145.682500    2      1      
iter:   8  19:04:26  -7.20  -5.04  -145.682504    2      1      
iter:   9  19:05:49  -8.29  -5.25  -145.682499    2      1      

Converged after 9 iterations.

Dipole moment: (-0.124258, -5.500172, -0.532944) |e|*Ang

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

Kinetic:       -458.261214
Potential:     +337.141733
External:        +0.000000
XC:             -31.254031
Entropy (-ST):   -0.367016
Local:           +6.874521
--------------------------
Free energy:   -145.866007
Extrapolated:  -145.682499

Fermi level: -5.21593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75909    0.22125
  0   207     -5.64148    0.21911
  0   208     -5.52619    0.21267
  0   209     -5.35097    0.17649

  1   206     -5.53800    0.42738
  1   207     -5.29623    0.30694
  1   208     -5.16755    0.16949
  1   209     -5.01230    0.05131



Forces in eV/Ang:
  0 Cu    0.01362    0.00632    0.08021
  1 Cu   -0.00846   -0.03588   -0.16647
  2 Cu    0.00109    0.00152    0.02396
  3 Cu   -0.12550   -0.04801   -0.08028
  4 Cu   -0.06126    0.08576   -0.01725
  5 Cu    0.05012   -0.06526   -0.11403
  6 Cu    0.00209   -0.00227   -0.00265
  7 Cu   -0.00999    0.01315   -0.01155
  8 Cu    0.05967   -0.08698    0.00505
  9 Cu   -0.12910    0.09448   -0.07796
 10 Cu    0.01083    0.01264   -0.01174
 11 Cu   -0.01707   -0.00581    0.02288
 12 Cu    0.07861   -0.00400    0.02505
 13 Cu   -0.00181    0.11494    0.01515
 14 Cu   -0.00293   -0.00675   -0.00251
 15 Cu    0.20598   -0.14641   -0.19541
 16 Cu    0.03880    0.05615    0.03704
 17 Cu    0.03862   -0.01495    0.05768
 18 Cu   -0.00011   -0.00625    0.00454
 19 Cu   -0.01647   -0.12712    0.01939
 20 Cu    0.00645    0.01342    0.05020
 21 Cu    0.09918    0.06039   -0.08141
 22 Cu    0.00205    0.00362    0.00738
 23 Cu    0.00927   -0.00666    0.01035
 24 Cu   -0.09021   -0.01116    0.01305
 25 Cu    0.01859   -0.02977   -0.03600
 26 Cu    0.00835   -0.01162   -0.00395
 27 Cu   -0.00748   -0.00828    0.00530
 28 Cu    0.02528   -0.00288    0.06569
 29 Cu   -0.04867   -0.00568   -0.01286
 30 Cu   -0.00375   -0.00549    0.02466
 31 Cu   -0.04492    0.07714   -0.00408
 32 Cu   -0.06093   -0.05826    0.05969
 33 Cu    0.00194    0.07713   -0.11964
 34 Cu   -0.00815    0.00694   -0.02086
 35 Cu   -0.01100   -0.14550    0.13630
 36 N     0.25002    0.50574    0.08706
 37 O     0.25764    0.36882    0.01660
 38 C     0.25983    0.46578    0.08006
 39 N    -0.19483    0.49054   -0.13371

System 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      2.868078    2.895013   17.970539    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157747    1.622824   19.899591    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494651    2.229234   18.941776    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126219    0.578042   17.440933    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:09:22  -5.76   +inf  -145.682483    2      1      
iter:   2  19:10:47  -6.94  -4.60  -145.682497    2      1      
iter:   3  19:12:13  -7.38  -4.68  -145.682501    2      1      
iter:   4  19:13:37  -6.42  -4.77  -145.682497    2      1      
iter:   5  19:15:00  -6.77  -5.00  -145.682508    2      1      
iter:   6  19:16:23  -7.37  -5.16  -145.682511    2      1      
iter:   7  19:17:47  -7.68  -5.31  -145.682504    2      1      

Converged after 7 iterations.

Dipole moment: (-0.124482, -5.500831, -0.533034) |e|*Ang

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

Kinetic:       -458.262302
Potential:     +337.140240
External:        +0.000000
XC:             -31.254223
Entropy (-ST):   -0.367035
Local:           +6.877299
--------------------------
Free energy:   -145.866022
Extrapolated:  -145.682504

Fermi level: -5.21599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75910    0.22125
  0   207     -5.64159    0.21912
  0   208     -5.52620    0.21266
  0   209     -5.35095    0.17646

  1   206     -5.53803    0.42737
  1   207     -5.29632    0.30697
  1   208     -5.16761    0.16949
  1   209     -5.01235    0.05131



Forces in eV/Ang:
  0 Cu    0.01342    0.00629    0.08051
  1 Cu   -0.00879   -0.03596   -0.16656
  2 Cu    0.00050    0.00115    0.02449
  3 Cu   -0.12650   -0.04836   -0.08067
  4 Cu   -0.06123    0.08559   -0.01703
  5 Cu    0.05002   -0.06538   -0.11418
  6 Cu    0.00179   -0.00247   -0.00258
  7 Cu   -0.01022    0.01267   -0.01171
  8 Cu    0.05951   -0.08693    0.00534
  9 Cu   -0.12918    0.09444   -0.07802
 10 Cu    0.01020    0.01249   -0.01153
 11 Cu   -0.01784   -0.00614    0.02306
 12 Cu    0.07852   -0.00397    0.02523
 13 Cu   -0.00147    0.11495    0.01504
 14 Cu   -0.00272   -0.00644   -0.00204
 15 Cu    0.20732   -0.14675   -0.19676
 16 Cu    0.03871    0.05612    0.03718
 17 Cu    0.03878   -0.01469    0.05746
 18 Cu    0.00018   -0.00602    0.00504
 19 Cu   -0.01706   -0.12616    0.01813
 20 Cu    0.00654    0.01336    0.05034
 21 Cu    0.09952    0.06055   -0.08147
 22 Cu    0.00275    0.00360    0.00764
 23 Cu    0.00981   -0.00696    0.01006
 24 Cu   -0.08989   -0.01117    0.01341
 25 Cu    0.01857   -0.02992   -0.03596
 26 Cu    0.00862   -0.01176   -0.00361
 27 Cu   -0.00685   -0.00791    0.00505
 28 Cu    0.02535   -0.00285    0.06593
 29 Cu   -0.04873   -0.00576   -0.01293
 30 Cu   -0.00379   -0.00544    0.02523
 31 Cu   -0.04459    0.07765   -0.00366
 32 Cu   -0.06086   -0.05806    0.06001
 33 Cu    0.00167    0.07719   -0.11962
 34 Cu   -0.00810    0.00718   -0.02067
 35 Cu   -0.01053   -0.14535    0.13710
 36 N     0.25502    0.51320    0.09150
 37 O     0.25759    0.36876    0.01888
 38 C     0.26775    0.47694    0.07320
 39 N    -0.19660    0.48921   -0.12354

System 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      2.866853    2.895462   17.977618    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157542    1.633257   19.903853    ( 0.0000,  0.0000,  0.0000)
  38 C      2.487772    2.228523   18.952004    ( 0.0000,  0.0000,  0.0000)
  39 N      1.127474    0.574335   17.443211    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.93   +inf  -145.695291    3      1      
iter:   2  19:22:45  -3.87  -3.11  -145.689200    3      1      
iter:   3  19:24:10  -4.39  -3.25  -145.684008    3      1      
iter:   4  19:25:36  -3.89  -3.36  -145.676918    3      1      
iter:   5  19:27:02  -4.44  -3.47  -145.676257    3      1      
iter:   6  19:28:27  -4.95  -3.52  -145.675650    3      1      
iter:   7  19:29:53  -4.70  -3.77  -145.674951    3      1      
iter:   8  19:31:18  -4.92  -3.89  -145.674779    2      1      
iter:   9  19:32:44  -5.36  -4.01  -145.674742    2      1      
iter:  10  19:34:09  -4.84  -4.03  -145.675015    2      1      
iter:  11  19:35:35  -5.38  -4.10  -145.675107    2      1      
iter:  12  19:37:01  -5.70  -4.18  -145.674740    2      1      
iter:  13  19:38:27  -6.49  -4.31  -145.674799    2      1      
iter:  14  19:39:52  -5.94  -4.34  -145.674624    2      1      
iter:  15  19:41:18  -5.83  -4.54  -145.674552    2      1      
iter:  16  19:42:44  -6.57  -4.61  -145.674551    2      1      
iter:  17  19:44:09  -6.55  -4.64  -145.674585    2      1      
iter:  18  19:45:35  -7.00  -4.75  -145.674590    2      1      
iter:  19  19:46:59  -7.76  -4.74  -145.674584    2      1      

Converged after 19 iterations.

Dipole moment: (-0.103609, -5.550022, -0.513617) |e|*Ang

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

Kinetic:       -457.656493
Potential:     +336.666040
External:        +0.000000
XC:             -31.379847
Entropy (-ST):   -0.367460
Local:           +6.879446
--------------------------
Free energy:   -145.858314
Extrapolated:  -145.674584

Fermi level: -5.19459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.73453    0.22122
  0   207     -5.62072    0.21913
  0   208     -5.50435    0.21262
  0   209     -5.32754    0.17572

  1   206     -5.51560    0.42721
  1   207     -5.27571    0.30772
  1   208     -5.14612    0.16940
  1   209     -4.99017    0.05095



Forces in eV/Ang:
  0 Cu    0.01362    0.00637    0.08126
  1 Cu   -0.00879   -0.03559   -0.16535
  2 Cu   -0.00028    0.00197    0.02413
  3 Cu   -0.11701   -0.03984   -0.07182
  4 Cu   -0.06109    0.08562   -0.01616
  5 Cu    0.04999   -0.06530   -0.11323
  6 Cu    0.00246   -0.00246   -0.00297
  7 Cu   -0.01063    0.01389   -0.01172
  8 Cu    0.05941   -0.08678    0.00600
  9 Cu   -0.12893    0.09419   -0.07702
 10 Cu    0.01131    0.01181   -0.01285
 11 Cu   -0.01858   -0.00559    0.02640
 12 Cu    0.07822   -0.00369    0.02587
 13 Cu   -0.00135    0.11474    0.01599
 14 Cu   -0.00163   -0.00635   -0.00316
 15 Cu    0.21641   -0.14848   -0.19724
 16 Cu    0.03876    0.05599    0.03755
 17 Cu    0.03875   -0.01437    0.05817
 18 Cu   -0.00059   -0.00553    0.00425
 19 Cu   -0.00136   -0.14125    0.05308
 20 Cu    0.00654    0.01313    0.05135
 21 Cu    0.09937    0.06045   -0.08032
 22 Cu    0.00333    0.00298    0.00722
 23 Cu    0.00889   -0.00714    0.01110
 24 Cu   -0.08985   -0.01105    0.01446
 25 Cu    0.01831   -0.02983   -0.03488
 26 Cu    0.00887   -0.01178   -0.00426
 27 Cu   -0.00749   -0.00810    0.00518
 28 Cu    0.02520   -0.00286    0.06653
 29 Cu   -0.04892   -0.00572   -0.01183
 30 Cu   -0.00344   -0.00604    0.02678
 31 Cu   -0.07273    0.08579    0.03886
 32 Cu   -0.06082   -0.05809    0.06060
 33 Cu    0.00134    0.07677   -0.11838
 34 Cu   -0.00959    0.00763   -0.02191
 35 Cu   -0.01253   -0.15345    0.14971
 36 N     0.16404    0.33469    0.20719
 37 O    -0.04827   -0.20024    0.89170
 38 C     0.70406    1.16101   -1.05080
 39 N    -0.18501    0.52600   -0.12803

System 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      2.867852    2.895060   17.970775    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157659    1.623075   19.899753    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494450    2.229444   18.941872    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126243    0.577916   17.441183    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -2.94   +inf  -145.702319    3      1      
iter:   2  19:52:06  -3.88  -3.11  -145.697861    3      1      
iter:   3  19:53:32  -4.36  -3.26  -145.693127    3      1      
iter:   4  19:54:57  -3.86  -3.38  -145.684162    3      1      
iter:   5  19:56:22  -4.58  -3.53  -145.683998    2      1      
iter:   6  19:57:48  -5.33  -3.54  -145.683742    3      1      
iter:   7  19:59:14  -4.66  -3.69  -145.682982    3      1      
iter:   8  20:00:40  -5.03  -3.79  -145.682964    3      1      
iter:   9  20:02:06  -5.02  -3.89  -145.682990    2      1      
iter:  10  20:03:32  -5.50  -4.01  -145.682660    2      1      
iter:  11  20:04:57  -5.03  -4.03  -145.682536    2      1      
iter:  12  20:06:23  -5.76  -4.14  -145.682553    2      1      
iter:  13  20:07:49  -6.12  -4.33  -145.682546    2      1      
iter:  14  20:09:14  -6.44  -4.30  -145.682538    2      1      
iter:  15  20:10:40  -5.79  -4.32  -145.682543    2      1      
iter:  16  20:12:05  -6.37  -4.58  -145.682564    2      1      
iter:  17  20:13:30  -7.24  -4.62  -145.682561    2      1      
iter:  18  20:14:55  -6.74  -4.64  -145.682524    2      1      
iter:  19  20:16:19  -6.61  -4.78  -145.682514    2      1      
iter:  20  20:17:43  -7.69  -4.75  -145.682509    2      1      

Converged after 20 iterations.

Dipole moment: (-0.123333, -5.502292, -0.533772) |e|*Ang

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

Kinetic:       -458.226615
Potential:     +337.118016
External:        +0.000000
XC:             -31.256096
Entropy (-ST):   -0.367061
Local:           +6.865716
--------------------------
Free energy:   -145.866040
Extrapolated:  -145.682509

Fermi level: -5.21760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76076    0.22125
  0   207     -5.64321    0.21912
  0   208     -5.52785    0.21267
  0   209     -5.35270    0.17651

  1   206     -5.53972    0.42739
  1   207     -5.29781    0.30686
  1   208     -5.16921    0.16948
  1   209     -5.01400    0.05132



Forces in eV/Ang:
  0 Cu    0.01343    0.00621    0.07881
  1 Cu   -0.00850   -0.03642   -0.16766
  2 Cu    0.00070    0.00090    0.02584
  3 Cu   -0.12488   -0.04834   -0.07930
  4 Cu   -0.06123    0.08576   -0.01875
  5 Cu    0.04964   -0.06498   -0.11548
  6 Cu    0.00169   -0.00176   -0.00166
  7 Cu   -0.01145    0.01254   -0.01069
  8 Cu    0.05977   -0.08687    0.00375
  9 Cu   -0.12914    0.09445   -0.07898
 10 Cu    0.01113    0.01242   -0.01041
 11 Cu   -0.01710   -0.00602    0.02389
 12 Cu    0.07869   -0.00426    0.02368
 13 Cu   -0.00159    0.11464    0.01386
 14 Cu   -0.00217   -0.00746   -0.00026
 15 Cu    0.20671   -0.14603   -0.19504
 16 Cu    0.03865    0.05616    0.03552
 17 Cu    0.03890   -0.01475    0.05619
 18 Cu   -0.00029   -0.00562    0.00618
 19 Cu   -0.01726   -0.12709    0.01630
 20 Cu    0.00625    0.01353    0.04867
 21 Cu    0.09905    0.06069   -0.08269
 22 Cu    0.00190    0.00386    0.00890
 23 Cu    0.00921   -0.00582    0.01101
 24 Cu   -0.09007   -0.01125    0.01178
 25 Cu    0.01847   -0.02985   -0.03715
 26 Cu    0.00821   -0.01206   -0.00249
 27 Cu   -0.00808   -0.00694    0.00681
 28 Cu    0.02539   -0.00288    0.06439
 29 Cu   -0.04846   -0.00545   -0.01427
 30 Cu   -0.00335   -0.00540    0.02579
 31 Cu   -0.04423    0.07678   -0.00429
 32 Cu   -0.06086   -0.05802    0.05834
 33 Cu    0.00210    0.07720   -0.12081
 34 Cu   -0.00815    0.00732   -0.01933
 35 Cu   -0.01062   -0.14523    0.13728
 36 N     0.26488    0.52541    0.05699
 37 O     0.26127    0.37452    0.00882
 38 C     0.25940    0.47092    0.09843
 39 N    -0.19189    0.48489   -0.13675

System 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      2.867676    2.895080   17.970670    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157570    1.623586   19.899830    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494092    2.229596   18.942124    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126312    0.577798   17.441245    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.08   +inf  -145.683155    3      1      
iter:   2  20:22:41  -6.29  -3.95  -145.682880    2      1      
iter:   3  20:24:06  -5.94  -4.09  -145.682598    2      1      
iter:   4  20:25:32  -6.35  -4.50  -145.682587    2      1      
iter:   5  20:26:57  -6.38  -4.62  -145.682549    2      1      
iter:   6  20:28:23  -6.49  -4.91  -145.682542    2      1      
iter:   7  20:29:49  -7.19  -5.10  -145.682557    2      1      
iter:   8  20:31:14  -7.68  -5.27  -145.682557    2      1      

Converged after 8 iterations.

Dipole moment: (-0.122898, -5.503420, -0.532374) |e|*Ang

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

Kinetic:       -458.243487
Potential:     +337.125861
External:        +0.000000
XC:             -31.259090
Entropy (-ST):   -0.367012
Local:           +6.877666
--------------------------
Free energy:   -145.866063
Extrapolated:  -145.682557

Fermi level: -5.21512

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75808    0.22125
  0   207     -5.64067    0.21911
  0   208     -5.52539    0.21267
  0   209     -5.35011    0.17647

  1   206     -5.53712    0.42737
  1   207     -5.29552    0.30703
  1   208     -5.16673    0.16948
  1   209     -5.01140    0.05126



Forces in eV/Ang:
  0 Cu    0.01347    0.00639    0.08087
  1 Cu   -0.00880   -0.03570   -0.16661
  2 Cu    0.00110    0.00141    0.02459
  3 Cu   -0.12348   -0.04587   -0.07911
  4 Cu   -0.06117    0.08562   -0.01666
  5 Cu    0.05020   -0.06550   -0.11418
  6 Cu    0.00226   -0.00268   -0.00277
  7 Cu   -0.00947    0.01246   -0.01237
  8 Cu    0.05951   -0.08698    0.00568
  9 Cu   -0.12922    0.09439   -0.07803
 10 Cu    0.01013    0.01307   -0.01180
 11 Cu   -0.01746   -0.00594    0.02261
 12 Cu    0.07844   -0.00385    0.02555
 13 Cu   -0.00166    0.11511    0.01487
 14 Cu   -0.00343   -0.00635   -0.00244
 15 Cu    0.20588   -0.14614   -0.19660
 16 Cu    0.03875    0.05612    0.03758
 17 Cu    0.03860   -0.01480    0.05738
 18 Cu   -0.00004   -0.00660    0.00451
 19 Cu   -0.01642   -0.12896    0.02066
 20 Cu    0.00656    0.01323    0.05074
 21 Cu    0.09955    0.06030   -0.08165
 22 Cu    0.00253    0.00352    0.00731
 23 Cu    0.00968   -0.00749    0.00921
 24 Cu   -0.08989   -0.01110    0.01367
 25 Cu    0.01873   -0.02980   -0.03602
 26 Cu    0.00873   -0.01162   -0.00370
 27 Cu   -0.00654   -0.00795    0.00433
 28 Cu    0.02526   -0.00279    0.06621
 29 Cu   -0.04872   -0.00577   -0.01315
 30 Cu   -0.00395   -0.00544    0.02475
 31 Cu   -0.04668    0.07794   -0.00126
 32 Cu   -0.06086   -0.05821    0.06036
 33 Cu    0.00169    0.07717   -0.11981
 34 Cu   -0.00792    0.00711   -0.02089
 35 Cu   -0.01093   -0.14571    0.13714
 36 N     0.25176    0.50749    0.08754
 37 O     0.24755    0.34944    0.04515
 38 C     0.27779    0.49149    0.04165
 39 N    -0.19646    0.49274   -0.13017

System 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      2.867658    2.895091   17.970501    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157549    1.623414   19.899716    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494186    2.229613   18.941930    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126247    0.577836   17.441221    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:34:51  -5.88   +inf  -145.682514    2      1      
iter:   2  20:36:17  -7.03  -4.55  -145.682491    2      1      
iter:   3  20:37:42  -7.00  -4.71  -145.682490    2      1      
iter:   4  20:39:06  -6.92  -4.90  -145.682516    2      1      
iter:   5  20:40:30  -7.42  -5.08  -145.682521    2      1      

Converged after 5 iterations.

Dipole moment: (-0.122810, -5.503373, -0.531956) |e|*Ang

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

Kinetic:       -458.278550
Potential:     +337.161288
External:        +0.000000
XC:             -31.253672
Entropy (-ST):   -0.367037
Local:           +6.871932
--------------------------
Free energy:   -145.866040
Extrapolated:  -145.682521

Fermi level: -5.21499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75808    0.22125
  0   207     -5.64063    0.21912
  0   208     -5.52513    0.21266
  0   209     -5.34995    0.17646

  1   206     -5.53700    0.42737
  1   207     -5.29532    0.30697
  1   208     -5.16662    0.16950
  1   209     -5.01130    0.05128



Forces in eV/Ang:
  0 Cu    0.01352    0.00623    0.07994
  1 Cu   -0.00860   -0.03612   -0.16647
  2 Cu    0.00071    0.00111    0.02403
  3 Cu   -0.12490   -0.04772   -0.07843
  4 Cu   -0.06124    0.08567   -0.01761
  5 Cu    0.04999   -0.06523   -0.11412
  6 Cu    0.00161   -0.00201   -0.00291
  7 Cu   -0.01025    0.01283   -0.01056
  8 Cu    0.05963   -0.08683    0.00483
  9 Cu   -0.12912    0.09459   -0.07787
 10 Cu    0.01070    0.01220   -0.01187
 11 Cu   -0.01775   -0.00599    0.02376
 12 Cu    0.07856   -0.00410    0.02475
 13 Cu   -0.00161    0.11477    0.01535
 14 Cu   -0.00235   -0.00680   -0.00235
 15 Cu    0.20691   -0.14642   -0.19500
 16 Cu    0.03870    0.05608    0.03665
 17 Cu    0.03884   -0.01475    0.05775
 18 Cu    0.00021   -0.00564    0.00469
 19 Cu   -0.01615   -0.12773    0.02106
 20 Cu    0.00646    0.01350    0.04989
 21 Cu    0.09929    0.06066   -0.08131
 22 Cu    0.00243    0.00375    0.00758
 23 Cu    0.00938   -0.00617    0.01102
 24 Cu   -0.09005   -0.01123    0.01291
 25 Cu    0.01850   -0.02998   -0.03592
 26 Cu    0.00813   -0.01180   -0.00406
 27 Cu   -0.00779   -0.00804    0.00611
 28 Cu    0.02537   -0.00292    0.06550
 29 Cu   -0.04875   -0.00565   -0.01270
 30 Cu   -0.00363   -0.00552    0.02501
 31 Cu   -0.04584    0.07757   -0.00214
 32 Cu   -0.06089   -0.05800    0.05947
 33 Cu    0.00183    0.07718   -0.11942
 34 Cu   -0.00836    0.00698   -0.02102
 35 Cu   -0.01054   -0.14566    0.13746
 36 N     0.25435    0.50082    0.09287
 37 O     0.24874    0.33759    0.04475
 38 C     0.28125    0.48338    0.04001
 39 N    -0.19721    0.49440   -0.12530

System 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      2.867365    2.895118   17.969801    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157290    1.623220   19.899429    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494266    2.229798   18.941226    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125988    0.577933   17.441192    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.30   +inf  -145.682582    2      1      
iter:   2  20:45:28  -6.30  -4.36  -145.682572    2      1      
iter:   3  20:46:53  -6.55  -4.44  -145.682518    2      1      
iter:   4  20:48:19  -5.98  -4.61  -145.682406    2      1      
iter:   5  20:49:44  -6.82  -4.78  -145.682406    2      1      
iter:   6  20:51:10  -7.12  -4.78  -145.682428    2      1      
iter:   7  20:52:36  -6.97  -5.05  -145.682446    2      1      
iter:   8  20:54:01  -7.79  -5.10  -145.682441    2      1      

Converged after 8 iterations.

Dipole moment: (-0.123257, -5.501704, -0.533114) |e|*Ang

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

Kinetic:       -458.287012
Potential:     +337.167678
External:        +0.000000
XC:             -31.249553
Entropy (-ST):   -0.366966
Local:           +6.869928
--------------------------
Free energy:   -145.865924
Extrapolated:  -145.682441

Fermi level: -5.21610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75923    0.22125
  0   207     -5.64157    0.21911
  0   208     -5.52633    0.21266
  0   209     -5.35115    0.17649

  1   206     -5.53814    0.42738
  1   207     -5.29644    0.30699
  1   208     -5.16775    0.16953
  1   209     -5.01236    0.05126



Forces in eV/Ang:
  0 Cu    0.01352    0.00636    0.08069
  1 Cu   -0.00875   -0.03576   -0.16627
  2 Cu    0.00112    0.00135    0.02387
  3 Cu   -0.12602   -0.04798   -0.07997
  4 Cu   -0.06122    0.08565   -0.01688
  5 Cu    0.05024   -0.06546   -0.11392
  6 Cu    0.00205   -0.00254   -0.00312
  7 Cu   -0.00983    0.01264   -0.01075
  8 Cu    0.05954   -0.08698    0.00543
  9 Cu   -0.12919    0.09445   -0.07785
 10 Cu    0.01014    0.01288   -0.01208
 11 Cu   -0.01759   -0.00585    0.02365
 12 Cu    0.07846   -0.00389    0.02538
 13 Cu   -0.00169    0.11506    0.01527
 14 Cu   -0.00335   -0.00644   -0.00297
 15 Cu    0.20456   -0.14594   -0.19386
 16 Cu    0.03871    0.05611    0.03745
 17 Cu    0.03860   -0.01482    0.05786
 18 Cu    0.00009   -0.00638    0.00394
 19 Cu   -0.01778   -0.12831    0.01965
 20 Cu    0.00657    0.01328    0.05050
 21 Cu    0.09951    0.06035   -0.08131
 22 Cu    0.00250    0.00357    0.00718
 23 Cu    0.00936   -0.00696    0.01073
 24 Cu   -0.08995   -0.01114    0.01340
 25 Cu    0.01874   -0.02987   -0.03591
 26 Cu    0.00860   -0.01163   -0.00438
 27 Cu   -0.00712   -0.00787    0.00599
 28 Cu    0.02533   -0.00285    0.06607
 29 Cu   -0.04873   -0.00573   -0.01271
 30 Cu   -0.00394   -0.00532    0.02416
 31 Cu   -0.04347    0.07681   -0.00558
 32 Cu   -0.06091   -0.05816    0.06016
 33 Cu    0.00172    0.07719   -0.11945
 34 Cu   -0.00786    0.00697   -0.02138
 35 Cu   -0.01060   -0.14458    0.13630
 36 N     0.25223    0.50660    0.08992
 37 O     0.26400    0.37390    0.00312
 38 C     0.25331    0.45506    0.09522
 39 N    -0.19293    0.49391   -0.12600

System 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      2.867443    2.895083   17.970124    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157377    1.623424   19.899624    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494136    2.229712   18.941529    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126107    0.577910   17.441188    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.79   +inf  -145.682417    2      1      
iter:   2  21:00:29  -6.81  -4.62  -145.682426    2      1      
iter:   3  21:01:54  -6.55  -4.70  -145.682470    2      1      
iter:   4  21:03:20  -6.79  -4.98  -145.682486    2      1      
iter:   5  21:04:46  -7.49  -4.99  -145.682487    2      1      

Converged after 5 iterations.

Dipole moment: (-0.123642, -5.501722, -0.533492) |e|*Ang

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

Kinetic:       -458.252820
Potential:     +337.130246
External:        +0.000000
XC:             -31.255907
Entropy (-ST):   -0.366985
Local:           +6.879486
--------------------------
Free energy:   -145.865979
Extrapolated:  -145.682487

Fermi level: -5.21640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75945    0.22125
  0   207     -5.64185    0.21911
  0   208     -5.52666    0.21267
  0   209     -5.35140    0.17647

  1   206     -5.53838    0.42737
  1   207     -5.29678    0.30702
  1   208     -5.16804    0.16952
  1   209     -5.01265    0.05125



Forces in eV/Ang:
  0 Cu    0.01347    0.00640    0.08121
  1 Cu   -0.00889   -0.03565   -0.16636
  2 Cu    0.00139    0.00142    0.02403
  3 Cu   -0.12463   -0.04738   -0.08169
  4 Cu   -0.06113    0.08562   -0.01636
  5 Cu    0.05026   -0.06557   -0.11392
  6 Cu    0.00219   -0.00282   -0.00343
  7 Cu   -0.00912    0.01256   -0.01369
  8 Cu    0.05955   -0.08696    0.00597
  9 Cu   -0.12924    0.09438   -0.07785
 10 Cu    0.00979    0.01315   -0.01230
 11 Cu   -0.01842   -0.00584    0.02163
 12 Cu    0.07843   -0.00388    0.02591
 13 Cu   -0.00168    0.11514    0.01515
 14 Cu   -0.00373   -0.00577   -0.00264
 15 Cu    0.20373   -0.14468   -0.19647
 16 Cu    0.03869    0.05613    0.03797
 17 Cu    0.03854   -0.01483    0.05769
 18 Cu    0.00050   -0.00690    0.00439
 19 Cu   -0.01791   -0.12922    0.01723
 20 Cu    0.00655    0.01322    0.05102
 21 Cu    0.09960    0.06028   -0.08135
 22 Cu    0.00265    0.00352    0.00648
 23 Cu    0.01064   -0.00817    0.00797
 24 Cu   -0.08989   -0.01112    0.01399
 25 Cu    0.01883   -0.02983   -0.03580
 26 Cu    0.00867   -0.01148   -0.00446
 27 Cu   -0.00632   -0.00824    0.00301
 28 Cu    0.02528   -0.00282    0.06652
 29 Cu   -0.04870   -0.00578   -0.01287
 30 Cu   -0.00442   -0.00544    0.02441
 31 Cu   -0.04496    0.07793   -0.00499
 32 Cu   -0.06090   -0.05819    0.06073
 33 Cu    0.00168    0.07724   -0.11951
 34 Cu   -0.00768    0.00680   -0.02132
 35 Cu   -0.01052   -0.14458    0.13540
 36 N     0.26223    0.51591    0.09172
 37 O     0.27114    0.38502    0.00153
 38 C     0.26226    0.46671    0.09438
 39 N    -0.18736    0.49269   -0.13167

System 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      2.868482    2.894901   17.972626    ( 0.0000,  0.0000,  0.0000)
  37 O      2.158169    1.625159   19.900909    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493250    2.228822   18.943763    ( 0.0000,  0.0000,  0.0000)
  39 N      1.127541    0.577611   17.440697    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:12:39  -4.17   +inf  -145.684635    3      1      
iter:   2  21:14:04  -5.07  -3.55  -145.683260    2      1      
iter:   3  21:15:30  -5.56  -3.81  -145.682736    2      1      
iter:   4  21:16:55  -5.06  -3.95  -145.682655    3      1      
iter:   5  21:18:21  -5.60  -4.07  -145.682572    2      1      
iter:   6  21:19:46  -6.00  -4.17  -145.682488    2      1      
iter:   7  21:21:12  -5.94  -4.40  -145.682426    2      1      
iter:   8  21:22:37  -6.14  -4.62  -145.682408    2      1      
iter:   9  21:24:02  -6.91  -4.60  -145.682402    2      1      
iter:  10  21:25:27  -6.07  -4.62  -145.682451    2      1      
iter:  11  21:26:52  -6.54  -4.85  -145.682470    2      1      
iter:  12  21:28:16  -7.29  -4.83  -145.682466    2      1      
iter:  13  21:29:39  -7.59  -4.84  -145.682459    2      1      

Converged after 13 iterations.

Dipole moment: (-0.122864, -5.506688, -0.530460) |e|*Ang

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

Kinetic:       -458.065850
Potential:     +336.976523
External:        +0.000000
XC:             -31.293006
Entropy (-ST):   -0.367121
Local:           +6.883435
--------------------------
Free energy:   -145.866019
Extrapolated:  -145.682459

Fermi level: -5.21277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75498    0.22124
  0   207     -5.63837    0.21912
  0   208     -5.52314    0.21268
  0   209     -5.34742    0.17635

  1   206     -5.53466    0.42735
  1   207     -5.29335    0.30721
  1   208     -5.16423    0.16932
  1   209     -5.00902    0.05125



Forces in eV/Ang:
  0 Cu    0.01351    0.00639    0.08175
  1 Cu   -0.00887   -0.03547   -0.16564
  2 Cu    0.00145    0.00115    0.02350
  3 Cu   -0.11946   -0.04207   -0.07483
  4 Cu   -0.06117    0.08568   -0.01590
  5 Cu    0.05048   -0.06572   -0.11357
  6 Cu    0.00235   -0.00304   -0.00393
  7 Cu   -0.00860    0.01180   -0.01250
  8 Cu    0.05955   -0.08699    0.00634
  9 Cu   -0.12935    0.09442   -0.07760
 10 Cu    0.00907    0.01337   -0.01328
 11 Cu   -0.01918   -0.00640    0.02203
 12 Cu    0.07836   -0.00386    0.02635
 13 Cu   -0.00187    0.11521    0.01548
 14 Cu   -0.00389   -0.00503   -0.00296
 15 Cu    0.21839   -0.14953   -0.20485
 16 Cu    0.03862    0.05613    0.03845
 17 Cu    0.03839   -0.01485    0.05817
 18 Cu    0.00098   -0.00743    0.00424
 19 Cu   -0.01269   -0.12615    0.02485
 20 Cu    0.00656    0.01314    0.05142
 21 Cu    0.09974    0.06011   -0.08101
 22 Cu    0.00291    0.00347    0.00584
 23 Cu    0.01201   -0.00936    0.00993
 24 Cu   -0.08984   -0.01111    0.01438
 25 Cu    0.01899   -0.02985   -0.03554
 26 Cu    0.00884   -0.01150   -0.00473
 27 Cu   -0.00476   -0.00821    0.00435
 28 Cu    0.02540   -0.00279    0.06677
 29 Cu   -0.04880   -0.00575   -0.01250
 30 Cu   -0.00501   -0.00544    0.02524
 31 Cu   -0.05340    0.08055    0.00599
 32 Cu   -0.06094   -0.05812    0.06113
 33 Cu    0.00163    0.07720   -0.11892
 34 Cu   -0.00696    0.00700   -0.02143
 35 Cu   -0.01136   -0.14890    0.13995
 36 N     0.23542    0.48590    0.08450
 37 O     0.19566    0.25584    0.17434
 38 C     0.35016    0.59567   -0.11908
 39 N    -0.22434    0.49357   -0.11905

System 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      2.867519    2.895034   17.970421    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157453    1.623787   19.899809    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493963    2.229638   18.941762    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126323    0.577856   17.441087    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:33:11  -4.28   +inf  -145.682994    3      1      
iter:   2  21:34:36  -5.21  -3.75  -145.682921    2      1      
iter:   3  21:36:01  -5.72  -3.96  -145.682902    2      1      
iter:   4  21:37:26  -5.07  -4.11  -145.682694    3      1      
iter:   5  21:38:51  -5.75  -4.22  -145.682686    2      1      
iter:   6  21:40:17  -6.10  -4.30  -145.682538    2      1      
iter:   7  21:41:42  -6.15  -4.49  -145.682504    2      1      
iter:   8  21:43:07  -6.13  -4.54  -145.682490    2      1      
iter:   9  21:44:33  -6.60  -4.57  -145.682493    2      1      
iter:  10  21:45:57  -6.46  -4.64  -145.682523    2      1      
iter:  11  21:47:20  -6.77  -4.88  -145.682543    2      1      
iter:  12  21:48:43  -7.60  -4.83  -145.682531    2      1      

Converged after 12 iterations.

Dipole moment: (-0.123128, -5.502894, -0.532629) |e|*Ang

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

Kinetic:       -458.211104
Potential:     +337.107618
External:        +0.000000
XC:             -31.261806
Entropy (-ST):   -0.366999
Local:           +6.866259
--------------------------
Free energy:   -145.866031
Extrapolated:  -145.682531

Fermi level: -5.21551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75842    0.22125
  0   207     -5.64103    0.21911
  0   208     -5.52580    0.21267
  0   209     -5.35049    0.17647

  1   206     -5.53753    0.42737
  1   207     -5.29590    0.30703
  1   208     -5.16713    0.16949
  1   209     -5.01177    0.05126



Forces in eV/Ang:
  0 Cu    0.01356    0.00636    0.08096
  1 Cu   -0.00869   -0.03579   -0.16606
  2 Cu    0.00108    0.00140    0.02446
  3 Cu   -0.12396   -0.04779   -0.08040
  4 Cu   -0.06122    0.08566   -0.01661
  5 Cu    0.05021   -0.06541   -0.11374
  6 Cu    0.00206   -0.00263   -0.00268
  7 Cu   -0.01024    0.01288   -0.01223
  8 Cu    0.05958   -0.08696    0.00571
  9 Cu   -0.12917    0.09448   -0.07771
 10 Cu    0.01012    0.01298   -0.01141
 11 Cu   -0.01872   -0.00610    0.02319
 12 Cu    0.07847   -0.00390    0.02567
 13 Cu   -0.00168    0.11503    0.01549
 14 Cu   -0.00337   -0.00618   -0.00192
 15 Cu    0.20591   -0.14589   -0.19559
 16 Cu    0.03872    0.05607    0.03766
 17 Cu    0.03868   -0.01484    0.05807
 18 Cu    0.00033   -0.00638    0.00483
 19 Cu   -0.01677   -0.12880    0.01838
 20 Cu    0.00653    0.01333    0.05075
 21 Cu    0.09950    0.06041   -0.08106
 22 Cu    0.00273    0.00357    0.00766
 23 Cu    0.01007   -0.00730    0.00921
 24 Cu   -0.09002   -0.01114    0.01371
 25 Cu    0.01865   -0.02991   -0.03576
 26 Cu    0.00857   -0.01166   -0.00405
 27 Cu   -0.00694   -0.00806    0.00460
 28 Cu    0.02533   -0.00289    0.06634
 29 Cu   -0.04878   -0.00574   -0.01246
 30 Cu   -0.00420   -0.00547    0.02505
 31 Cu   -0.04499    0.07838   -0.00412
 32 Cu   -0.06090   -0.05816    0.06042
 33 Cu    0.00172    0.07716   -0.11924
 34 Cu   -0.00802    0.00690   -0.02085
 35 Cu   -0.00970   -0.14534    0.13620
 36 N     0.25834    0.51159    0.08269
 37 O     0.25320    0.34917    0.03708
 38 C     0.28042    0.48932    0.05521
 39 N    -0.19707    0.49212   -0.12524

System 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      2.867418    2.895045   17.970109    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157383    1.623704   19.899666    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494040    2.229784   18.941551    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126295    0.577819   17.441120    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:53:47  -5.88   +inf  -145.682341    2      1      
iter:   2  21:55:12  -6.77  -4.20  -145.682415    2      1      
iter:   3  21:56:38  -7.02  -4.56  -145.682488    2      1      
iter:   4  21:58:03  -6.65  -4.84  -145.682495    2      1      
iter:   5  21:59:28  -6.99  -5.01  -145.682513    2      1      
iter:   6  22:00:53  -7.53  -5.06  -145.682493    2      1      

Converged after 6 iterations.

Dipole moment: (-0.122817, -5.503114, -0.532676) |e|*Ang

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

Kinetic:       -458.274481
Potential:     +337.158015
External:        +0.000000
XC:             -31.254822
Entropy (-ST):   -0.366998
Local:           +6.872294
--------------------------
Free energy:   -145.865992
Extrapolated:  -145.682493

Fermi level: -5.21549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75853    0.22125
  0   207     -5.64104    0.21911
  0   208     -5.52570    0.21266
  0   209     -5.35047    0.17647

  1   206     -5.53750    0.42737
  1   207     -5.29589    0.30703
  1   208     -5.16713    0.16951
  1   209     -5.01173    0.05125



Forces in eV/Ang:
  0 Cu    0.01350    0.00633    0.08098
  1 Cu   -0.00874   -0.03575   -0.16603
  2 Cu    0.00090    0.00137    0.02389
  3 Cu   -0.12613   -0.04732   -0.07955
  4 Cu   -0.06124    0.08564   -0.01659
  5 Cu    0.05026   -0.06548   -0.11370
  6 Cu    0.00200   -0.00257   -0.00301
  7 Cu   -0.00979    0.01266   -0.01114
  8 Cu    0.05952   -0.08697    0.00576
  9 Cu   -0.12919    0.09449   -0.07756
 10 Cu    0.01015    0.01265   -0.01230
 11 Cu   -0.01752   -0.00617    0.02320
 12 Cu    0.07849   -0.00390    0.02568
 13 Cu   -0.00167    0.11506    0.01558
 14 Cu   -0.00298   -0.00622   -0.00293
 15 Cu    0.20818   -0.14700   -0.19653
 16 Cu    0.03873    0.05612    0.03774
 17 Cu    0.03862   -0.01480    0.05811
 18 Cu    0.00022   -0.00631    0.00421
 19 Cu   -0.01699   -0.12693    0.01995
 20 Cu    0.00657    0.01331    0.05082
 21 Cu    0.09953    0.06037   -0.08106
 22 Cu    0.00267    0.00356    0.00715
 23 Cu    0.00981   -0.00732    0.01070
 24 Cu   -0.08997   -0.01113    0.01375
 25 Cu    0.01871   -0.02988   -0.03561
 26 Cu    0.00855   -0.01164   -0.00413
 27 Cu   -0.00687   -0.00791    0.00560
 28 Cu    0.02533   -0.00285    0.06640
 29 Cu   -0.04880   -0.00576   -0.01243
 30 Cu   -0.00399   -0.00546    0.02449
 31 Cu   -0.04512    0.07745   -0.00402
 32 Cu   -0.06090   -0.05814    0.06049
 33 Cu    0.00167    0.07718   -0.11914
 34 Cu   -0.00804    0.00697   -0.02128
 35 Cu   -0.01119   -0.14552    0.13666
 36 N     0.25227    0.50861    0.08479
 37 O     0.25597    0.35648    0.02385
 38 C     0.26602    0.47172    0.07053
 39 N    -0.19713    0.49272   -0.12540

System 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      2.867374    2.895052   17.970071    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157348    1.623738   19.899704    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493978    2.229788   18.941544    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126242    0.577840   17.441143    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:07:11  -6.17   +inf  -145.682504    2      1      
iter:   2  22:08:36  -7.44  -4.66  -145.682489    2      1      
iter:   3  22:10:01  -7.09  -4.79  -145.682474    2      1      
iter:   4  22:11:25  -7.13  -5.17  -145.682483    2      1      
iter:   5  22:12:48  -7.48  -5.44  -145.682488    2      1      

Converged after 5 iterations.

Dipole moment: (-0.122939, -5.502936, -0.532845) |e|*Ang

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

Kinetic:       -458.229734
Potential:     +337.115377
External:        +0.000000
XC:             -31.258874
Entropy (-ST):   -0.367000
Local:           +6.874243
--------------------------
Free energy:   -145.865987
Extrapolated:  -145.682488

Fermi level: -5.21563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75865    0.22125
  0   207     -5.64122    0.21911
  0   208     -5.52586    0.21266
  0   209     -5.35064    0.17647

  1   206     -5.53765    0.42737
  1   207     -5.29601    0.30701
  1   208     -5.16727    0.16951
  1   209     -5.01187    0.05125



Forces in eV/Ang:
  0 Cu    0.01349    0.00630    0.08090
  1 Cu   -0.00870   -0.03591   -0.16620
  2 Cu    0.00094    0.00135    0.02445
  3 Cu   -0.12472   -0.04769   -0.08023
  4 Cu   -0.06123    0.08564   -0.01657
  5 Cu    0.05009   -0.06533   -0.11379
  6 Cu    0.00195   -0.00240   -0.00276
  7 Cu   -0.01014    0.01276   -0.01226
  8 Cu    0.05955   -0.08693    0.00578
  9 Cu   -0.12914    0.09445   -0.07764
 10 Cu    0.01049    0.01263   -0.01151
 11 Cu   -0.01805   -0.00596    0.02258
 12 Cu    0.07850   -0.00396    0.02570
 13 Cu   -0.00160    0.11494    0.01549
 14 Cu   -0.00293   -0.00656   -0.00226
 15 Cu    0.20609   -0.14642   -0.19658
 16 Cu    0.03873    0.05610    0.03761
 17 Cu    0.03874   -0.01476    0.05792
 18 Cu    0.00007   -0.00611    0.00462
 19 Cu   -0.01757   -0.12846    0.01848
 20 Cu    0.00652    0.01336    0.05083
 21 Cu    0.09942    0.06048   -0.08110
 22 Cu    0.00255    0.00358    0.00753
 23 Cu    0.00951   -0.00678    0.00911
 24 Cu   -0.08997   -0.01116    0.01385
 25 Cu    0.01858   -0.02990   -0.03566
 26 Cu    0.00843   -0.01167   -0.00398
 27 Cu   -0.00718   -0.00797    0.00428
 28 Cu    0.02533   -0.00285    0.06639
 29 Cu   -0.04875   -0.00571   -0.01252
 30 Cu   -0.00380   -0.00544    0.02495
 31 Cu   -0.04441    0.07760   -0.00461
 32 Cu   -0.06086   -0.05811    0.06041
 33 Cu    0.00173    0.07716   -0.11936
 34 Cu   -0.00821    0.00696   -0.02084
 35 Cu   -0.01019   -0.14469    0.13623
 36 N     0.25524    0.51122    0.09020
 37 O     0.26045    0.36672    0.01817
 38 C     0.26636    0.47395    0.07326
 39 N    -0.19683    0.49311   -0.12767

System 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      2.867353    2.895059   17.970163    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157335    1.623861   19.899800    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493825    2.229714   18.941604    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126186    0.577884   17.441135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:20:28  -6.28   +inf  -145.682459    2      1      
iter:   2  22:21:53  -7.25  -4.56  -145.682496    2      1      
iter:   3  22:23:18  -7.75  -4.85  -145.682507    2      1      

Converged after 3 iterations.

Dipole moment: (-0.123388, -5.502096, -0.533235) |e|*Ang

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

Kinetic:       -458.346927
Potential:     +337.219590
External:        +0.000000
XC:             -31.248055
Entropy (-ST):   -0.366992
Local:           +6.876382
--------------------------
Free energy:   -145.866003
Extrapolated:  -145.682507

Fermi level: -5.21664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75959    0.22125
  0   207     -5.64203    0.21911
  0   208     -5.52696    0.21267
  0   209     -5.35162    0.17647

  1   206     -5.53866    0.42737
  1   207     -5.29701    0.30701
  1   208     -5.16829    0.16953
  1   209     -5.01291    0.05126



Forces in eV/Ang:
  0 Cu    0.01356    0.00639    0.07974
  1 Cu   -0.00877   -0.03557   -0.16681
  2 Cu    0.00115    0.00152    0.02402
  3 Cu   -0.12635   -0.04645   -0.07829
  4 Cu   -0.06116    0.08562   -0.01801
  5 Cu    0.05044   -0.06567   -0.11450
  6 Cu    0.00221   -0.00286   -0.00291
  7 Cu   -0.00928    0.01242   -0.00936
  8 Cu    0.05958   -0.08692    0.00430
  9 Cu   -0.12928    0.09454   -0.07853
 10 Cu    0.00977    0.01298   -0.01247
 11 Cu   -0.01749   -0.00671    0.02467
 12 Cu    0.07845   -0.00383    0.02428
 13 Cu   -0.00180    0.11522    0.01455
 14 Cu   -0.00341   -0.00556   -0.00272
 15 Cu    0.20775   -0.14628   -0.19472
 16 Cu    0.03875    0.05610    0.03657
 17 Cu    0.03853   -0.01492    0.05740
 18 Cu    0.00060   -0.00680    0.00458
 19 Cu   -0.01831   -0.12772    0.02121
 20 Cu    0.00657    0.01326    0.04939
 21 Cu    0.09968    0.06024   -0.08185
 22 Cu    0.00288    0.00357    0.00736
 23 Cu    0.01071   -0.00811    0.01256
 24 Cu   -0.08998   -0.01111    0.01225
 25 Cu    0.01886   -0.02985   -0.03640
 26 Cu    0.00865   -0.01161   -0.00391
 27 Cu   -0.00645   -0.00812    0.00741
 28 Cu    0.02525   -0.00292    0.06499
 29 Cu   -0.04884   -0.00582   -0.01340
 30 Cu   -0.00456   -0.00557    0.02470
 31 Cu   -0.04434    0.07706   -0.00326
 32 Cu   -0.06095   -0.05820    0.05927
 33 Cu    0.00163    0.07721   -0.11990
 34 Cu   -0.00782    0.00683   -0.02113
 35 Cu   -0.01182   -0.14442    0.13788
 36 N     0.24873    0.50532    0.08732
 37 O     0.25622    0.36207    0.02440
 38 C     0.26494    0.47582    0.06730
 39 N    -0.19876    0.49745   -0.12253

System 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      2.867349    2.895026   17.970198    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157344    1.623911   19.899792    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493783    2.229663   18.941602    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126149    0.577948   17.441147    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:35:09  -5.23   +inf  -145.682933    3      1      
iter:   2  22:36:34  -6.51  -4.04  -145.682619    2      1      
iter:   3  22:38:00  -7.22  -4.23  -145.682566    2      1      
iter:   4  22:39:23  -5.63  -4.29  -145.682523    2      1      
iter:   5  22:40:45  -6.66  -4.79  -145.682494    2      1      
iter:   6  22:42:08  -6.61  -4.97  -145.682507    2      1      
iter:   7  22:43:31  -7.26  -5.20  -145.682510    2      1      
iter:   8  22:44:54  -7.56  -5.32  -145.682497    2      1      

Converged after 8 iterations.

Dipole moment: (-0.123739, -5.501881, -0.532636) |e|*Ang

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

Kinetic:       -458.256137
Potential:     +337.139271
External:        +0.000000
XC:             -31.257875
Entropy (-ST):   -0.367014
Local:           +6.875750
--------------------------
Free energy:   -145.866004
Extrapolated:  -145.682497

Fermi level: -5.21549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75846    0.22125
  0   207     -5.64106    0.21911
  0   208     -5.52569    0.21266
  0   209     -5.35046    0.17646

  1   206     -5.53747    0.42737
  1   207     -5.29586    0.30701
  1   208     -5.16715    0.16953
  1   209     -5.01173    0.05125



Forces in eV/Ang:
  0 Cu    0.01353    0.00630    0.08067
  1 Cu   -0.00866   -0.03587   -0.16622
  2 Cu    0.00099    0.00138    0.02430
  3 Cu   -0.12564   -0.04803   -0.08045
  4 Cu   -0.06124    0.08565   -0.01683
  5 Cu    0.05012   -0.06538   -0.11386
  6 Cu    0.00194   -0.00243   -0.00278
  7 Cu   -0.01015    0.01282   -0.01192
  8 Cu    0.05957   -0.08692    0.00555
  9 Cu   -0.12916    0.09449   -0.07777
 10 Cu    0.01038    0.01264   -0.01172
 11 Cu   -0.01787   -0.00596    0.02297
 12 Cu    0.07851   -0.00396    0.02545
 13 Cu   -0.00162    0.11498    0.01538
 14 Cu   -0.00288   -0.00648   -0.00249
 15 Cu    0.20601   -0.14622   -0.19582
 16 Cu    0.03874    0.05608    0.03741
 17 Cu    0.03873   -0.01481    0.05790
 18 Cu    0.00012   -0.00616    0.00452
 19 Cu   -0.01696   -0.12739    0.01897
 20 Cu    0.00648    0.01337    0.05059
 21 Cu    0.09941    0.06047   -0.08119
 22 Cu    0.00258    0.00362    0.00745
 23 Cu    0.00938   -0.00676    0.00965
 24 Cu   -0.09000   -0.01114    0.01358
 25 Cu    0.01859   -0.02989   -0.03572
 26 Cu    0.00846   -0.01167   -0.00399
 27 Cu   -0.00718   -0.00799    0.00478
 28 Cu    0.02533   -0.00289    0.06614
 29 Cu   -0.04878   -0.00574   -0.01264
 30 Cu   -0.00387   -0.00546    0.02491
 31 Cu   -0.04530    0.07759   -0.00317
 32 Cu   -0.06087   -0.05812    0.06020
 33 Cu    0.00174    0.07715   -0.11933
 34 Cu   -0.00817    0.00696   -0.02092
 35 Cu   -0.01055   -0.14503    0.13656
 36 N     0.25486    0.50556    0.09049
 37 O     0.25574    0.35332    0.02912
 38 C     0.27441    0.48080    0.05935
 39 N    -0.19370    0.49217   -0.12666

System 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      2.867424    2.894608   17.970573    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157548    1.624241   19.899459    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493639    2.229180   18.941513    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125964    0.578581   17.441202    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.26   +inf  -145.682975    3      1      
iter:   2  22:49:52  -6.17  -3.96  -145.682636    2      1      
iter:   3  22:51:17  -6.57  -4.21  -145.682506    2      1      
iter:   4  22:52:42  -6.07  -4.34  -145.682538    3      1      
iter:   5  22:54:07  -6.44  -4.49  -145.682522    2      1      
iter:   6  22:55:33  -6.94  -4.58  -145.682519    2      1      
iter:   7  22:56:57  -6.86  -4.91  -145.682497    2      1      
iter:   8  22:58:20  -7.52  -5.14  -145.682493    2      1      

Converged after 8 iterations.

Dipole moment: (-0.127680, -5.495601, -0.532568) |e|*Ang

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

Kinetic:       -458.196710
Potential:     +337.090796
External:        +0.000000
XC:             -31.275832
Entropy (-ST):   -0.367086
Local:           +6.882795
--------------------------
Free energy:   -145.866036
Extrapolated:  -145.682493

Fermi level: -5.21561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75852    0.22125
  0   207     -5.64119    0.21911
  0   208     -5.52571    0.21265
  0   209     -5.35045    0.17642

  1   206     -5.53751    0.42735
  1   207     -5.29595    0.30699
  1   208     -5.16737    0.16964
  1   209     -5.01190    0.05128



Forces in eV/Ang:
  0 Cu    0.01334    0.00623    0.07978
  1 Cu   -0.00875   -0.03598   -0.16698
  2 Cu    0.00018    0.00225    0.02489
  3 Cu   -0.12563   -0.04845   -0.07949
  4 Cu   -0.06126    0.08551   -0.01749
  5 Cu    0.04981   -0.06521   -0.11437
  6 Cu    0.00190   -0.00249   -0.00170
  7 Cu   -0.01089    0.01367   -0.01126
  8 Cu    0.05952   -0.08685    0.00493
  9 Cu   -0.12895    0.09432   -0.07827
 10 Cu    0.01096    0.01197   -0.01113
 11 Cu   -0.01676   -0.00718    0.02339
 12 Cu    0.07859   -0.00401    0.02467
 13 Cu   -0.00127    0.11482    0.01485
 14 Cu   -0.00209   -0.00628   -0.00174
 15 Cu    0.20409   -0.14698   -0.19505
 16 Cu    0.03872    0.05619    0.03660
 17 Cu    0.03885   -0.01462    0.05724
 18 Cu   -0.00035   -0.00575    0.00551
 19 Cu   -0.01675   -0.12372    0.01796
 20 Cu    0.00659    0.01342    0.04996
 21 Cu    0.09930    0.06063   -0.08178
 22 Cu    0.00280    0.00338    0.00855
 23 Cu    0.00880   -0.00644    0.01052
 24 Cu   -0.08988   -0.01117    0.01295
 25 Cu    0.01834   -0.02983   -0.03634
 26 Cu    0.00850   -0.01150   -0.00299
 27 Cu   -0.00769   -0.00815    0.00520
 28 Cu    0.02538   -0.00295    0.06547
 29 Cu   -0.04864   -0.00587   -0.01310
 30 Cu   -0.00336   -0.00597    0.02606
 31 Cu   -0.04528    0.07840   -0.00134
 32 Cu   -0.06092   -0.05799    0.05952
 33 Cu    0.00163    0.07707   -0.12006
 34 Cu   -0.00902    0.00702   -0.02031
 35 Cu   -0.01077   -0.14555    0.13776
 36 N     0.26249    0.51982    0.06311
 37 O     0.24031    0.32572    0.07111
 38 C     0.28236    0.49576    0.03532
 39 N    -0.19552    0.48863   -0.13156

System 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      2.867363    2.894976   17.970178    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157370    1.623937   19.899764    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493775    2.229626   18.941556    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126160    0.578011   17.441120    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.11   +inf  -145.682875    3      1      
iter:   2  23:10:15  -6.10  -3.89  -145.682812    2      1      
iter:   3  23:11:41  -6.48  -4.12  -145.682768    2      1      
iter:   4  23:13:06  -5.57  -4.23  -145.682492    3      1      
iter:   5  23:14:31  -6.28  -4.48  -145.682491    2      1      
iter:   6  23:15:57  -6.64  -4.54  -145.682490    2      1      
iter:   7  23:17:21  -7.07  -4.83  -145.682489    2      1      
iter:   8  23:18:44  -7.17  -4.98  -145.682506    2      1      
iter:   9  23:20:07  -7.71  -5.06  -145.682512    2      1      

Converged after 9 iterations.

Dipole moment: (-0.123812, -5.501591, -0.531984) |e|*Ang

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

Kinetic:       -458.249902
Potential:     +337.144488
External:        +0.000000
XC:             -31.258483
Entropy (-ST):   -0.366991
Local:           +6.864881
--------------------------
Free energy:   -145.866008
Extrapolated:  -145.682512

Fermi level: -5.21474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75770    0.22125
  0   207     -5.64031    0.21911
  0   208     -5.52496    0.21266
  0   209     -5.34986    0.17652

  1   206     -5.53677    0.42737
  1   207     -5.29510    0.30699
  1   208     -5.16635    0.16948
  1   209     -5.01103    0.05127



Forces in eV/Ang:
  0 Cu    0.01362    0.00633    0.08119
  1 Cu   -0.00863   -0.03595   -0.16595
  2 Cu    0.00124    0.00049    0.02337
  3 Cu   -0.12400   -0.04753   -0.07814
  4 Cu   -0.06122    0.08573   -0.01656
  5 Cu    0.05026   -0.06545   -0.11379
  6 Cu    0.00193   -0.00220   -0.00389
  7 Cu   -0.00988    0.01215   -0.01043
  8 Cu    0.05954   -0.08697    0.00578
  9 Cu   -0.12937    0.09462   -0.07752
 10 Cu    0.01009    0.01300   -0.01258
 11 Cu   -0.01817   -0.00490    0.02404
 12 Cu    0.07841   -0.00392    0.02587
 13 Cu   -0.00188    0.11499    0.01559
 14 Cu   -0.00330   -0.00702   -0.00329
 15 Cu    0.20497   -0.14512   -0.19267
 16 Cu    0.03874    0.05602    0.03782
 17 Cu    0.03866   -0.01490    0.05804
 18 Cu    0.00024   -0.00623    0.00356
 19 Cu   -0.01739   -0.12724    0.01971
 20 Cu    0.00646    0.01333    0.05084
 21 Cu    0.09951    0.06043   -0.08095
 22 Cu    0.00221    0.00386    0.00628
 23 Cu    0.00983   -0.00684    0.01140
 24 Cu   -0.09002   -0.01117    0.01381
 25 Cu    0.01880   -0.03000   -0.03541
 26 Cu    0.00853   -0.01199   -0.00486
 27 Cu   -0.00703   -0.00757    0.00682
 28 Cu    0.02530   -0.00277    0.06644
 29 Cu   -0.04882   -0.00555   -0.01250
 30 Cu   -0.00396   -0.00497    0.02351
 31 Cu   -0.04477    0.07642   -0.00379
 32 Cu   -0.06081   -0.05817    0.06047
 33 Cu    0.00187    0.07727   -0.11905
 34 Cu   -0.00745    0.00726   -0.02171
 35 Cu   -0.01082   -0.14479    0.13693
 36 N     0.24854    0.51017    0.09259
 37 O     0.24866    0.34180    0.05163
 38 C     0.28014    0.49613    0.05013
 39 N    -0.18788    0.48097   -0.12102

System 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      2.867144    2.895606   17.969881    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157212    1.623416   19.900200    ( 0.0000,  0.0000,  0.0000)
  38 C      2.494098    2.230253   18.941804    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126590    0.577134   17.440991    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  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  -5.01   +inf  -145.682442    3      1      
iter:   2  23:25:05  -5.96  -4.02  -145.682493    2      1      
iter:   3  23:26:30  -6.36  -4.21  -145.682543    2      1      
iter:   4  23:27:56  -5.82  -4.38  -145.682471    2      1      
iter:   5  23:29:21  -6.20  -4.50  -145.682470    2      1      
iter:   6  23:30:46  -6.77  -4.63  -145.682417    2      1      
iter:   7  23:32:11  -6.96  -4.86  -145.682404    2      1      
iter:   8  23:33:36  -7.03  -4.86  -145.682402    2      1      
iter:   9  23:35:02  -7.52  -4.85  -145.682405    2      1      

Converged after 9 iterations.

Dipole moment: (-0.118653, -5.510018, -0.532890) |e|*Ang

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

Kinetic:       -458.296093
Potential:     +337.170902
External:        +0.000000
XC:             -31.239385
Entropy (-ST):   -0.366985
Local:           +6.865663
--------------------------
Free energy:   -145.865898
Extrapolated:  -145.682405

Fermi level: -5.21603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.75909    0.22125
  0   207     -5.64167    0.21912
  0   208     -5.52638    0.21267
  0   209     -5.35105    0.17648

  1   206     -5.53815    0.42739
  1   207     -5.29640    0.30701
  1   208     -5.16764    0.16947
  1   209     -5.01219    0.05121



Forces in eV/Ang:
  0 Cu    0.01344    0.00633    0.07955
  1 Cu   -0.00866   -0.03586   -0.16667
  2 Cu    0.00033    0.00189    0.02470
  3 Cu   -0.12744   -0.04713   -0.07984
  4 Cu   -0.06130    0.08563   -0.01776
  5 Cu    0.04994   -0.06519   -0.11448
  6 Cu    0.00217   -0.00263   -0.00213
  7 Cu   -0.01085    0.01333   -0.00987
  8 Cu    0.05951   -0.08703    0.00443
  9 Cu   -0.12900    0.09429   -0.07835
 10 Cu    0.01091    0.01226   -0.01150
 11 Cu   -0.01782   -0.00702    0.02485
 12 Cu    0.07860   -0.00394    0.02447
 13 Cu   -0.00139    0.11494    0.01493
 14 Cu   -0.00242   -0.00620   -0.00124
 15 Cu    0.21244   -0.14638   -0.19632
 16 Cu    0.03866    0.05614    0.03640
 17 Cu    0.03873   -0.01475    0.05735
 18 Cu   -0.00035   -0.00629    0.00538
 19 Cu   -0.01719   -0.13009    0.02242
 20 Cu    0.00664    0.01338    0.04961
 21 Cu    0.09928    0.06053   -0.08175
 22 Cu    0.00264    0.00330    0.00800
 23 Cu    0.00992   -0.00783    0.01185
 24 Cu   -0.09002   -0.01118    0.01246
 25 Cu    0.01837   -0.02978   -0.03657
 26 Cu    0.00869   -0.01159   -0.00366
 27 Cu   -0.00795   -0.00704    0.00686
 28 Cu    0.02548   -0.00288    0.06519
 29 Cu   -0.04860   -0.00580   -0.01295
 30 Cu   -0.00364   -0.00594    0.02558
 31 Cu   -0.04470    0.07694   -0.00354
 32 Cu   -0.06097   -0.05804    0.05915
 33 Cu    0.00172    0.07712   -0.11997
 34 Cu   -0.00873    0.00715   -0.02044
 35 Cu   -0.01113   -0.14558    0.13728
 36 N     0.25003    0.49377    0.11174
 37 O     0.27472    0.38626   -0.01847
 38 C     0.26375    0.46444    0.09081
 39 N    -0.19224    0.49655   -0.12317

System 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      2.867225    2.895271   17.970062    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157323    1.623699   19.899960    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493947    2.229961   18.941708    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126445    0.577572   17.441028    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:38:37  -5.33   +inf  -145.682749    2      1      
iter:   2  23:40:02  -6.39  -4.24  -145.682667    2      1      
iter:   3  23:41:27  -5.95  -4.33  -145.682467    2      1      
iter:   4  23:42:52  -6.19  -4.63  -145.682459    2      1      
iter:   5  23:44:17  -6.85  -4.70  -145.682462    2      1      
iter:   6  23:45:42  -7.54  -4.89  -145.682466    2      1      

Converged after 6 iterations.

Dipole moment: (-0.121804, -5.505033, -0.534434) |e|*Ang

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

Kinetic:       -458.236337
Potential:     +337.108181
External:        +0.000000
XC:             -31.255796
Entropy (-ST):   -0.367014
Local:           +6.884993
--------------------------
Free energy:   -145.865973
Extrapolated:  -145.682466

Fermi level: -5.21719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76006    0.22125
  0   207     -5.64268    0.21911
  0   208     -5.52744    0.21267
  0   209     -5.35198    0.17640

  1   206     -5.53918    0.42737
  1   207     -5.29761    0.30706
  1   208     -5.16883    0.16951
  1   209     -5.01336    0.05122



Forces in eV/Ang:
  0 Cu    0.01344    0.00630    0.08112
  1 Cu   -0.00868   -0.03589   -0.16579
  2 Cu    0.00064    0.00173    0.02481
  3 Cu   -0.12728   -0.04712   -0.08255
  4 Cu   -0.06129    0.08565   -0.01624
  5 Cu    0.04994   -0.06528   -0.11340
  6 Cu    0.00182   -0.00229   -0.00197
  7 Cu   -0.01006    0.01303   -0.01286
  8 Cu    0.05958   -0.08696    0.00610
  9 Cu   -0.12904    0.09437   -0.07729
 10 Cu    0.01087    0.01224   -0.01128
 11 Cu   -0.01763   -0.00724    0.02121
 12 Cu    0.07859   -0.00399    0.02599
 13 Cu   -0.00150    0.11492    0.01587
 14 Cu   -0.00241   -0.00650   -0.00193
 15 Cu    0.21123   -0.14715   -0.20005
 16 Cu    0.03870    0.05617    0.03788
 17 Cu    0.03881   -0.01474    0.05822
 18 Cu   -0.00003   -0.00578    0.00497
 19 Cu   -0.01678   -0.12961    0.02027
 20 Cu    0.00650    0.01335    0.05113
 21 Cu    0.09930    0.06052   -0.08082
 22 Cu    0.00252    0.00343    0.00843
 23 Cu    0.00910   -0.00643    0.00795
 24 Cu   -0.09000   -0.01111    0.01420
 25 Cu    0.01848   -0.02981   -0.03547
 26 Cu    0.00843   -0.01160   -0.00383
 27 Cu   -0.00741   -0.00831    0.00321
 28 Cu    0.02541   -0.00291    0.06671
 29 Cu   -0.04872   -0.00581   -0.01210
 30 Cu   -0.00360   -0.00559    0.02570
 31 Cu   -0.04554    0.07785   -0.00270
 32 Cu   -0.06090   -0.05810    0.06070
 33 Cu    0.00172    0.07709   -0.11897
 34 Cu   -0.00863    0.00679   -0.02027
 35 Cu   -0.01029   -0.14454    0.13566
 36 N     0.25976    0.49090    0.08915
 37 O     0.27187    0.38658   -0.02301
 38 C     0.25711    0.45076    0.08681
 39 N    -0.20759    0.51137   -0.13186

System 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      2.873836    2.870030   17.981749    ( 0.0000,  0.0000,  0.0000)
  37 O      2.164669    1.644606   19.882357    ( 0.0000,  0.0000,  0.0000)
  38 C      2.482432    2.208467   18.933527    ( 0.0000,  0.0000,  0.0000)
  39 N      1.113961    0.609762   17.443514    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:53:33  -1.90   +inf  -146.264846    32     1      
iter:   2  23:54:58  -2.79  -2.25  -145.860791    3      1      
iter:   3  23:56:23  -3.25  -2.57  -145.766538    3      1      
iter:   4  23:57:48  -2.76  -2.70  -145.653886    4      1      
iter:   5  23:59:13  -3.28  -2.85  -145.642756    3      1      
iter:   6  00:00:39  -3.42  -2.87  -145.618281    3      1      
iter:   7  00:02:04  -3.88  -3.21  -145.614446    3      1      
iter:   8  00:03:29  -3.90  -3.30  -145.612900    3      1      
iter:   9  00:04:54  -4.29  -3.46  -145.613066    2      1      
iter:  10  00:06:19  -4.53  -3.53  -145.611378    3      1      
iter:  11  00:07:44  -4.35  -3.56  -145.612083    3      1      
iter:  12  00:09:09  -4.92  -3.55  -145.611376    3      1      
iter:  13  00:10:34  -5.09  -3.76  -145.611392    2      1      
iter:  14  00:12:00  -5.23  -3.84  -145.611103    2      1      
iter:  15  00:13:26  -5.32  -3.86  -145.610742    2      1      
iter:  16  00:14:51  -5.04  -3.88  -145.610338    3      1      
iter:  17  00:16:16  -5.76  -4.06  -145.610375    2      1      
iter:  18  00:17:41  -5.60  -4.06  -145.610517    2      1      
iter:  19  00:19:06  -5.61  -4.11  -145.610321    2      1      
iter:  20  00:20:32  -6.53  -4.41  -145.610324    2      1      
iter:  21  00:21:57  -6.62  -4.44  -145.610330    2      1      
iter:  22  00:23:22  -6.61  -4.47  -145.610360    2      1      
iter:  23  00:24:47  -7.12  -4.55  -145.610367    2      1      
iter:  24  00:26:11  -6.77  -4.58  -145.610367    2      1      
iter:  25  00:27:34  -7.06  -4.56  -145.610359    2      1      
iter:  26  00:28:57  -7.05  -4.78  -145.610347    2      1      
iter:  27  00:30:20  -7.84  -5.03  -145.610345    2      1      

Converged after 27 iterations.

Dipole moment: (-0.306890, -5.206934, -0.504510) |e|*Ang

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

Kinetic:       -453.032408
Potential:     +333.100577
External:        +0.000000
XC:             -32.344635
Entropy (-ST):   -0.369109
Local:           +6.850675
--------------------------
Free energy:   -145.794899
Extrapolated:  -145.610345

Fermi level: -5.18508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.72441    0.22122
  0   207     -5.61004    0.21910
  0   208     -5.49205    0.21236
  0   209     -5.31904    0.17609

  1   206     -5.50344    0.42676
  1   207     -5.26493    0.30651
  1   208     -5.13967    0.17261
  1   209     -4.98430    0.05261



Forces in eV/Ang:
  0 Cu    0.01356    0.00617    0.08063
  1 Cu   -0.00876   -0.03563   -0.16663
  2 Cu    0.00181    0.00250    0.02206
  3 Cu   -0.07116   -0.05089   -0.04604
  4 Cu   -0.06095    0.08474   -0.01665
  5 Cu    0.04946   -0.06594   -0.11428
  6 Cu    0.00063    0.00099    0.00089
  7 Cu   -0.00702    0.01218   -0.00989
  8 Cu    0.06001   -0.08562    0.00610
  9 Cu   -0.12885    0.09394   -0.07871
 10 Cu    0.01111    0.01086   -0.00544
 11 Cu   -0.02186   -0.01125    0.01391
 12 Cu    0.07838   -0.00411    0.02502
 13 Cu   -0.00147    0.11457    0.01439
 14 Cu   -0.00363   -0.00653   -0.00358
 15 Cu    0.04693   -0.09323   -0.11105
 16 Cu    0.03890    0.05554    0.03736
 17 Cu    0.03960   -0.01479    0.05728
 18 Cu    0.00199   -0.00507    0.00593
 19 Cu    0.00269    0.01140   -0.04480
 20 Cu    0.00598    0.01377    0.05031
 21 Cu    0.09939    0.06064   -0.08080
 22 Cu    0.00004    0.00360    0.01222
 23 Cu    0.00765    0.00207    0.00858
 24 Cu   -0.08988   -0.01084    0.01360
 25 Cu    0.01838   -0.02962   -0.03728
 26 Cu    0.00786   -0.01103   -0.00250
 27 Cu   -0.00770   -0.01651    0.00566
 28 Cu    0.02494   -0.00419    0.06553
 29 Cu   -0.04905   -0.00604   -0.01386
 30 Cu   -0.00360   -0.00329    0.03104
 31 Cu   -0.06706    0.08858    0.03342
 32 Cu   -0.06070   -0.05769    0.05981
 33 Cu    0.00151    0.07555   -0.11983
 34 Cu   -0.00510    0.00674   -0.02031
 35 Cu   -0.00112   -0.17172    0.15007
 36 N     0.38223    1.06505   -0.95263
 37 O    -0.67602   -1.42826    2.82919
 38 C     1.01740    1.65225   -1.71890
 39 N    -0.07691    0.07676   -0.24993

System 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      2.867132    2.895061   17.969848    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157314    1.624169   19.899856    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493497    2.229755   18.941392    ( 0.0000,  0.0000,  0.0000)
  39 N      1.126353    0.578475   17.441023    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:33:52  -1.83   +inf  -146.283712    30     1      
iter:   2  00:35:17  -2.73  -2.29  -145.953478    3      1      
iter:   3  00:36:42  -3.20  -2.55  -145.856296    3      1      
iter:   4  00:38:08  -2.83  -2.68  -145.736138    33     1      
iter:   5  00:39:33  -3.10  -2.86  -145.716417    3      1      
iter:   6  00:40:58  -3.42  -2.85  -145.691773    3      1      
iter:   7  00:42:24  -4.08  -3.19  -145.689672    3      1      
iter:   8  00:43:49  -3.72  -3.22  -145.686823    2      1      
iter:   9  00:45:14  -3.91  -3.46  -145.689009    2      1      
iter:  10  00:46:39  -4.46  -3.43  -145.684319    3      1      
iter:  11  00:48:04  -4.58  -3.54  -145.683536    2      1      
iter:  12  00:49:29  -4.35  -3.56  -145.683814    2      1      
iter:  13  00:50:55  -4.80  -3.73  -145.684153    2      1      
iter:  14  00:52:20  -4.94  -3.77  -145.683314    2      1      
iter:  15  00:53:45  -5.51  -3.90  -145.683237    2      1      
iter:  16  00:55:11  -6.31  -3.92  -145.683161    2      1      
iter:  17  00:56:36  -5.64  -3.92  -145.682957    2      1      
iter:  18  00:58:01  -4.67  -3.89  -145.683062    2      1      
iter:  19  00:59:26  -5.53  -4.25  -145.682960    2      1      
iter:  20  01:00:52  -6.50  -4.30  -145.682891    2      1      
iter:  21  01:02:17  -6.52  -4.32  -145.682805    2      1      
iter:  22  01:03:42  -6.77  -4.34  -145.682754    2      1      
iter:  23  01:05:08  -7.03  -4.36  -145.682797    2      1      
iter:  24  01:06:32  -7.68  -4.36  -145.682776    2      1      

Converged after 24 iterations.

Dipole moment: (-0.125958, -5.498107, -0.534254) |e|*Ang

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

Kinetic:       -458.030630
Potential:     +336.950224
External:        +0.000000
XC:             -31.270658
Entropy (-ST):   -0.367049
Local:           +6.851812
--------------------------
Free energy:   -145.866301
Extrapolated:  -145.682776

Fermi level: -5.21828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   206     -5.76099    0.22125
  0   207     -5.64367    0.21911
  0   208     -5.52898    0.21271
  0   209     -5.35392    0.17670

  1   206     -5.54058    0.42742
  1   207     -5.29845    0.30681
  1   208     -5.16974    0.16932
  1   209     -5.01474    0.05135



Forces in eV/Ang:
  0 Cu    0.01330    0.00653    0.07819
  1 Cu   -0.00866   -0.03577   -0.16809
  2 Cu    0.00412   -0.00087    0.02446
  3 Cu   -0.11914   -0.05096   -0.07509
  4 Cu   -0.06092    0.08567   -0.02056
  5 Cu    0.05065   -0.06616   -0.11669
  6 Cu    0.00201   -0.00127   -0.00176
  7 Cu   -0.01258    0.01415   -0.00855
  8 Cu    0.05987   -0.08692    0.00254
  9 Cu   -0.12987    0.09488   -0.08060
 10 Cu    0.01072    0.01487   -0.00700
 11 Cu   -0.01528    0.00092    0.02929
 12 Cu    0.07862   -0.00411    0.02254
 13 Cu   -0.00273    0.11546    0.01198
 14 Cu   -0.00378   -0.00879   -0.00156
 15 Cu    0.20636   -0.15501   -0.19608
 16 Cu    0.03870    0.05611    0.03459
 17 Cu    0.03821   -0.01539    0.05559
 18 Cu    0.00195   -0.00768    0.00653
 19 Cu   -0.01885   -0.12600    0.01683
 20 Cu    0.00605    0.01325    0.04695
 21 Cu    0.09960    0.05969   -0.08499
 22 Cu   -0.00080    0.00573    0.01036
 23 Cu    0.00772    0.00038    0.01825
 24 Cu   -0.08998   -0.01102    0.01011
 25 Cu    0.01975   -0.02932   -0.03806
 26 Cu    0.00598   -0.01207   -0.00075
 27 Cu   -0.00835   -0.01297    0.01179
 28 Cu    0.02504   -0.00280    0.06297
 29 Cu   -0.04866   -0.00540   -0.01637
 30 Cu   -0.00536   -0.00457    0.02553
 31 Cu   -0.04225    0.07499    0.00065
 32 Cu   -0.06068   -0.05836    0.05672
 33 Cu    0.00241    0.07749   -0.12211
 34 Cu   -0.00497    0.00606   -0.01832
 35 Cu   -0.01066   -0.13675    0.14304
 36 N     0.26275    0.50607    0.07560
 37 O     0.26683    0.37046   -0.00787
 38 C     0.26705    0.45909    0.08096
 39 N    -0.21622    0.47050   -0.17257

System 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      2.867083    2.894786   17.969673    ( 0.0000,  0.0000,  0.0000)
  37 O      2.157381    1.624444   19.899398    ( 0.0000,  0.0000,  0.0000)
  38 C      2.493371    2.229603   18.941016    ( 0.0000,  0.0000,  0.0000)
  39 N      1.125750    0.578732   17.440775    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.818209   7.818209  26.383541
  Angles:   90.000000  90.000000 120.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:15:43  -3.92   +inf  -145.688149    3      1      
iter:   2  01:17:08  -5.22  -3.61  -145.686356    2      1      
iter:   3  01:18:33  -5.35  -3.73  -145.684504    2      1      
iter:   4  01:19:58  -5.06  -3.89  -145.683376    2      1      
iter:   5  01:21:23  -4.59  -4.05  -145.682864    2      1      
iter:   6  01:22:47  -5.73  -4.47  -145.682805    2      1      
iter:   7  01:24:10  -6.38  -4.63  -145.682798    2      1      
